Sample records for zr grain boundary

  1. High-Temperature Stability and Grain Boundary Complexion Formation in a Nanocrystalline Cu-Zr Alloy

    NASA Astrophysics Data System (ADS)

    Khalajhedayati, Amirhossein; Rupert, Timothy J.

    2015-12-01

    Nanocrystalline Cu-3 at.% Zr powders with ~20 nm average grain size were created with mechanical alloying and their thermal stability was studied from 550-950°C. Annealing drove Zr segregation to the grain boundaries, which led to the formation of amorphous intergranular complexions at higher temperatures. Grain growth was retarded significantly, with 1 week of annealing at 950°C, or 98% of the solidus temperature, only leading to coarsening of the average grain size to 54 nm. The enhanced thermal stability can be connected to both a reduction in grain boundary energy with doping as well as the precipitation of ZrC particles. High mechanical strength is retained even after these aggressive heat treatments, showing that complexion engineering may be a viable path toward the fabrication of bulk nanostructured materials with excellent properties.

  2. Bulk and grain-boundary ionic conductivity in sodium zirconophosphosilicate Na3Zr2(SiO4)2PO4 (NASICON)

    NASA Astrophysics Data System (ADS)

    Lunghammer, S.; Ma, Q.; Rettenwander, D.; Hanzu, I.; Tietz, F.; Wilkening, H. M. R.

    2018-06-01

    Sodium zirconophosphosilicates (Na1+x Zr2(P1-x SixO4)3 (0 < x < 3)) currently experience a kind of renaissance as promising ceramic electrolytes for safe all-solid-state Na batteries. Such energy storage systems are an emerging option for next-generation technologies with attractive cost due to the use of abundant elements as sodium. To identify the right candidates their ion transport properties need to be precisely studied. In many cases less is known about the contributions of blocking grain boundaries to the overall charge carrier transport. Here, we took advantage of broadband impedance and conductivity spectroscopy carried out at sufficiently low temperature to make visible these two contributions for polycrystalline Na3Zr2(SiO4)2PO4. It turned out that ion transport across the grain boundaries of a sintered pellet do not greatly hinder long-range ion dynamics. While bulk ion dynamics in Na3Zr2(SiO4)2PO4 is characterized by 1.0 mS cm-1, the grain boundary ionic conductivity is only slightly lower viz. 0.7 mS cm-1. The latter value is of large practical interest as it allows the realization of all-solid-state Na batteries without strong interfering resistances from grain boundaries.

  3. Multiscale Modeling of Grain Boundaries in ZrB2: Structure, Energetics, and Thermal Resistance

    NASA Technical Reports Server (NTRS)

    Lawson, John W.; Daw, Murray S.; Squire, Thomas H.; Bauschlicher, Charles W., Jr.

    2012-01-01

    A combination of ab initio, atomistic and finite element methods (FEM) were used to investigate the structures, energetics and lattice thermal conductance of grain boundaries for the ultra high temperature ceramic ZrB2. Atomic models of idealized boundaries were relaxed using density functional theory. Information about bonding across the interfaces was determined from the electron localization function. The Kapitza conductance of larger scale versions of the boundary models were computed using non-equilibrium molecular dynamics. The interfacial thermal parameters together with single crystal thermal conductivities were used as parameters in microstructural computations. FEM meshes were constructed on top of microstructural images. From these computations, the effective thermal conductivity of the polycrystalline structure was determined.

  4. High-temperature studies of grain boundaries in ultrafine grained alloys by means of positron lifetime

    NASA Astrophysics Data System (ADS)

    Würschum, R.; Shapiro, E.; Dittmar, R.; Schaefer, H.-E.

    2000-11-01

    Atomic free volumes and vacancies in the ultrafine grained alloys Pd84Zr16, Cu 0.1 wt % ZrO2, and Fe91Zr9 were studied by means of positron lifetime. The thermally stable microstructures serve as a novel type of model system for studying positron trapping and annihilation as well as the thermal behavior of vacancy-sized free volumes over a wide temperature range up to ca. 1200 K by making use of a metallic 58Co positron source. In ultrafine grained Cu the thermal formation of lattice vacancies could be observed. In Pd84Zr16 an increase of the specific positron trapping rate of nanovoids and, in addition, detrapping of positrons from free volumes with a mean size slightly smaller than one missing atom in the grain boundaries contributes to a reversible increase of the positron lifetime of more than 60 ps with measuring temperature. In Fe91Zr9 similar linear high-temperature increases of the positron lifetime are observed in the nanocrystalline and the amorphous state. The question of thermal vacancy formation in grain boundaries is addressed taking into account the different types of interface structures of the present alloys.

  5. Resolving the grain boundary and lattice impedance of hot-pressed Li 7La 3Zr 2O 12 garnet electrolytes

    DOE PAGES

    Tenhaeff, Wyatt E.; Wang, Yangyang; Sokolov, Alexei P.; ...

    2013-07-24

    Here, the cubic-stabilized garnet solid electrolyte with a nominal composition of Li 6.28Al 0.24La 3Zr 2O 12 is thoroughly characterized by impedance spectroscopy. By varying the frequency of the applied AC signal over 11 orders of magnitude for characterizations from –100 to +60 °C, the relative contributions of grain and grain boundary conduction are unambiguously resolved.

  6. Grain boundary engineering for structure materials of nuclear reactors

    NASA Astrophysics Data System (ADS)

    Tan, L.; Allen, T. R.; Busby, J. T.

    2013-10-01

    Grain boundary engineering (GBE), primarily implemented by thermomechanical processing, is an effective and economical method of enhancing the properties of polycrystalline materials. Among the factors affecting grain boundary character distribution, literature data showed definitive effect of grain size and texture. GBE is more effective for austenitic stainless steels and Ni-base alloys compared to other structural materials of nuclear reactors, such as refractory metals, ferritic and ferritic-martensitic steels, and Zr alloys. GBE has shown beneficial effects on improving the strength, creep strength, and resistance to stress corrosion cracking and oxidation of austenitic stainless steels and Ni-base alloys.

  7. Domain pinning near a single-grain boundary in tetragonal and rhombohedral lead zirconate titanate films

    DOE PAGES

    Marincel, Dan M.; Zhang, H. R.; Briston, J.; ...

    2015-04-27

    The interaction of grain boundaries with ferroelectric domain walls strongly influences the extrinsic contribution to piezoelectric activity in Pb(Zr,Ti)O 3 (PZT), ubiquitous in modern transducers and actuators. However, the fundamental understanding of these phenomena has been limited by complex mechanisms originating from the interplay of atomic-level domain wall pinning, collective domain wall dynamics, and emergent mesoscopic behavior. This contribution utilizes engineered grain boundaries created by depositing epitaxial PZT films with various Zr:Ti ratio onto 24º SrTiO 3 tilt bicrystals. The nonlinear piezoelectric response and surface domain structure across the boundary are investigated using piezoresponse force microscopy whilst cross section domainmore » structure is studied using transmission electron microscopy. The grain boundary reduces domain wall motion over a width of 800±70 nm for PZT 45:55 and 450±30 nm for PZT 52:48. Phase field modeling provides an understanding of the elastic and electric fields associated with the grain boundary and local domain configurations. In conclusion, this study demonstrates that complex mesoscopic behaviors can be explored to complement atomic-level pictures of the material system.« less

  8. The Role of Grain Boundary Energy on Grain Boundary Complexion Transitions

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Bojarski, Stephanie A.; Rohrer, Gregory S.

    Grain boundary complexions are distinct equilibrium structures and compositions of a grain boundary and complexion transformations are transition from a metastable to an equilibrium complexion at a specific thermodynamic and geometric conditions. Previous work indicates that, in the case of doped alumina, a complexion transition that increased the mobility of transformed boundaries and resulted in abnormal grain growth also caused a decrease in the mean relative grain boundary energy as well as an increase in the anisotropy of the grain boundary character distribution (GBCD). The current work will investigate the hypothesis that the rates of complexion transitions that result inmore » abnormal grain growth (AGG) depend on grain boundary character and energy. Furthermore, the current work expands upon this understanding and tests the hypothesis that it is possible to control when and where a complexion transition occurs by controlling the local grain boundary energy distribution.« less

  9. Grain Refinement Kinetics in a Low Alloyed Cu–Cr–Zr Alloy Subjected to Large Strain Deformation

    PubMed Central

    Morozova, Anna; Borodin, Elijah; Bratov, Vladimir; Zherebtsov, Sergey; Kaibyshev, Rustam

    2017-01-01

    This paper investigates the microstructural evolution and grain refinement kinetics of a solution-treated Cu–0.1Cr–0.06Zr alloy during equal channel angular pressing (ECAP) at a temperature of 673 K via route BC. The microstructural change during plastic deformation was accompanied by the formation of the microband and an increase in the misorientations of strain-induced subboundaries. We argue that continuous dynamic recrystallization refined the initially coarse grains, and discuss the dynamic recrystallization kinetics in terms of grain/subgrain boundary triple junction evolution. A modified Johnson–Mehl–Avrami–Kolmogorov relationship with a strain exponent of about 1.49 is used to express the strain dependence of the triple junctions of high-angle boundaries. Severe plastic deformation by ECAP led to substantial strengthening of the Cu–0.1Cr–0.06Zr alloy. The yield strength increased from 60 MPa in the initial state to 445 MPa after a total strain level of 12. PMID:29210990

  10. Defects versus grain size effects on the ferromagnetism of ZrO2 nanocrystals clarified by positron annihilation

    NASA Astrophysics Data System (ADS)

    Wang, D. D.; Qi, N.; Jiang, M.; Chen, Z. Q.

    2013-01-01

    Undoped ZrO2 nanocrystals were annealed in open air from 100 °C to 1300 °C. X-ray diffraction and transmission electron microscope were used to study the structure change and grain growth. Both the methods reveal that the ZrO2 grain size has very slight increase after annealing up to 900 °C. Positron annihilation measurements reveal a high concentration of vacancy defects which most probably exist in the grain boundary region. Thermal annealing above 500 °C causes recovery of these defects, and after annealing at 1200 °C, most of them are removed. Room temperature ferromagnetism is observed for the sample annealed at 100 °C and 500 °C. The magnetization becomes very weak after the nanocrystals are annealed at 700 °C, and it almost disappears at 1000 °C. It is clear that the intrinsic ferromagnetism in our ZrO2 nanocrystals is mostly related with the interfacial defects instead of grain size effects.

  11. Grain boundary engineering: fatigue fracture

    NASA Astrophysics Data System (ADS)

    Das, Arpan

    2017-04-01

    Grain boundary engineering has revealed significant enhancement of material properties by modifying the populations and connectivity of different types of grain boundaries within the polycrystals. The character and connectivity of grain boundaries in polycrystalline microstructures control the corrosion and mechanical behaviour of materials. A comprehensive review of the previous researches has been carried out to understand this philosophy. Present research thoroughly explores the effect of total strain amplitude on phase transformation, fatigue fracture features, grain size, annealing twinning, different grain connectivity and grain boundary network after strain controlled low cycle fatigue deformation of austenitic stainless steel under ambient temperature. Electron backscatter diffraction technique has been used extensively to investigate the grain boundary characteristics and morphologies. The nominal variation of strain amplitude through cyclic plastic deformation is quantitatively demonstrated completely in connection with the grain boundary microstructure and fractographic features to reveal the mechanism of fatigue fracture of polycrystalline austenite. The extent of boundary modifications has been found to be a function of the number of applied loading cycles and strain amplitudes. It is also investigated that cyclic plasticity induced martensitic transformation strongly influences grain boundary characteristics and modifications of the material's microstructure/microtexture as a function of strain amplitudes. The experimental results presented here suggest a path to grain boundary engineering during fatigue fracture of austenite polycrystals.

  12. Grain boundary diffusion in olivine (Invited)

    NASA Astrophysics Data System (ADS)

    Marquardt, K.; Dohmen, R.

    2013-12-01

    Olivine is the main constituent of Earth's upper mantle. The individual mineral grains are separated by grain boundaries that have very distinct properties compared to those of single crystals and strongly affect large-scale physical and chemical properties of rocks, e.g. viscosity, electrical conductivity and diffusivity. Knowledge on the grain boundary physical and chemical properties, their population and distribution in polycrystalline materials [1] is a prerequisite to understand and model bulk (rock) properties, including their role as pathways for element transport [2] and the potential of grain boundaries as storage sites for incompatible elements [3]. Studies on selected and well characterized single grain boundaries are needed for a detailed understanding of the influence of varying grain boundaries. For instance, the dependence of diffusion on the grain boundary structure (defined by the lattice misfit) and width in silicates is unknown [2, 4], but limited experimental studies in material sciences indicate major effects of grain boundary orientation on diffusion rates. We characterized the effect of grain boundary orientation and temperature on element diffusion in forsterite grain boundaries by transmission electron microscopy (TEM).The site specific TEM-foils were cut using the focused ion beam technique (FIB). To study diffusion we prepared amorphous thin-films of Ni2SiO4 composition perpendicular to the grain boundary using pulsed laser deposition. Annealing (800-1450°C) leads to crystallization of the thin-film and Ni-Mg inter-diffuse into the crystal volume and along the grain boundary. The inter-diffusion profiles were measured using energy dispersive x-ray spectrometry in the TEM, standardized using the Cliff-Lorimer equation and EMPA measurements. We obtain volume diffusion coefficients that are comparable to Ni-Mg inter-diffusion rates in forsterite determined in previous studies at comparable temperatures, with similar activation energies

  13. Refining As-cast β-Ti Grains Through ZrN Inoculation

    NASA Astrophysics Data System (ADS)

    Qiu, Dong; Zhang, Duyao; Easton, Mark A.; St John, David H.; Gibson, Mark A.

    2018-03-01

    The columnar-to-equiaxed transition and remarkable refinement of β-Ti grains occur in an as-cast Ti-13Mo alloy when a new grain refiner, ZrN, was inoculated at a nitrogen level as low as 0.4 wt pct. The grain refining effect is attributed to in situ-formed TiN particles that provide active nucleation sites and solute Zr that promotes constitutional supercooling. Reproducible orientation relationships were identified between TiN nucleants and β-Ti matrix, and well explained by the edge-to-edge matching model.

  14. Intrinsic stress in ZrN thin films: Evaluation of grain boundary contribution from in situ wafer curvature and ex situ x-ray diffraction techniques

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Koutsokeras, L. E.; Department of Materials Science and Engineering, University of Ioannina, Ioannina 45110; Abadias, G.

    2012-05-01

    Low-mobility materials, like transition metal nitrides, usually undergo large residual stress when sputter-deposited as thin films. While the origin of stress development has been an active area of research for high-mobility materials, atomistic processes are less understood for low-mobility systems. In the present work, the contribution of grain boundary to intrinsic stress in reactively magnetron-sputtered ZrN films is evaluated by combining in situ wafer curvature measurements, providing information on the overall biaxial stress, and ex situ x-ray diffraction, giving information on elastic strain (and related stress) inside crystallites. The thermal stress contribution was also determined from the in situ stressmore » evolution during cooling down, after deposition was stopped. The stress data are correlated with variations in film microstructure and growth energetics, in the 0.13-0.42 Pa working pressure range investigated, and discussed based on existing stress models. At low pressure (high energetic bombardment conditions), a large compressive stress is observed due to atomic peening, which induces defects inside crystallites but also promotes incorporation of excess atoms in the grain boundary. Above 0.3-0.4 Pa, the adatom surface mobility is reduced, leading to the build-up of tensile stress resulting from attractive forces between under-dense neighbouring column boundary and possible void formation, while crystallites can still remain under compressive stress.« less

  15. On the interaction of solutes with grain boundaries

    DOE PAGES

    Dingreville, Remi Philippe Michel; Berbenni, Stephane

    2015-11-01

    Solute segregation to grain boundaries is considered by modeling solute atoms as misfitting inclusions within a disclination structural unit model describing the grain boundary structure and its intrinsic stress field. The solute distribution around grain boundaries is described through Fermi–Dirac statistics of site occupancy. The susceptibility of hydrogen segregation to symmetric tilt grain boundaries is discussed in terms of the misorientation angle, the defect type characteristics at the grain boundary, temperature, and the prescribed bulk hydrogen fraction of occupied sites. Through this formalism, it is found that hydrogen trapping on grain boundaries clearly correlates with the grain boundary structure (i.e.more » type of structural unit composing the grain boundary), and the associated grain boundary misorientation. Specifically, for symmetric tilt grain boundaries about the [001] axis, grain boundaries composed of both B and C structural units show a lower segregation susceptibility than other grain boundaries. A direct correlation between the segregation susceptibility and the intrinsic net defect density is provided through the Frank–Bilby formalism. Moreover, the present formulation could prove to be a simple and useful model to identify classes of grain boundaries relevant to grain boundary engineering.« less

  16. On the interaction of solutes with grain boundaries

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Dingreville, Remi Philippe Michel; Berbenni, Stephane

    Solute segregation to grain boundaries is considered by modeling solute atoms as misfitting inclusions within a disclination structural unit model describing the grain boundary structure and its intrinsic stress field. The solute distribution around grain boundaries is described through Fermi–Dirac statistics of site occupancy. The susceptibility of hydrogen segregation to symmetric tilt grain boundaries is discussed in terms of the misorientation angle, the defect type characteristics at the grain boundary, temperature, and the prescribed bulk hydrogen fraction of occupied sites. Through this formalism, it is found that hydrogen trapping on grain boundaries clearly correlates with the grain boundary structure (i.e.more » type of structural unit composing the grain boundary), and the associated grain boundary misorientation. Specifically, for symmetric tilt grain boundaries about the [001] axis, grain boundaries composed of both B and C structural units show a lower segregation susceptibility than other grain boundaries. A direct correlation between the segregation susceptibility and the intrinsic net defect density is provided through the Frank–Bilby formalism. Moreover, the present formulation could prove to be a simple and useful model to identify classes of grain boundaries relevant to grain boundary engineering.« less

  17. Microstructure evolution of a ZrC coating layer in TRISO particles during high-temperature annealing

    NASA Astrophysics Data System (ADS)

    Kim, Daejong; Chun, Young Bum; Ko, Myeong Jin; Lee, Hyeon-Geun; Cho, Moon-Sung; Park, Ji Yeon; Kim, Weon-Ju

    2016-10-01

    The influence of high-temperature annealing on the microstructure of zirconium carbide (ZrC) was investigated in relation to its application as a coating layer of a nuclear fuel in a very high temperature gas cooled reactor. ZrC was deposited as a constituent coating layer of TRISO coated particles by a fluidized bed chemical vapor deposition method using a ZrCl4-CH4-Ar-H2 system. The grain growth of ZrC during high-temperature annealing was strongly influenced by the co-deposition of free carbon. Sub-stoichiometric ZrC coatings have experienced a significant grain growth during high-temperature annealing at 1800 °C and 1900 °C for 1 h. On the other hand, a dual phase of stoichiometric ZrC and free carbon experienced little grain growth. It was revealed that the free carbon of the as-deposited ZrC was primarily distributed within the ZrC grains but was redistributed to the grain boundaries after annealing. Consequently, carbon at the grain boundary retarded the grain growth of ZrC. Electron backscatter diffraction (EBSD) results showed that as-deposited ZrC had (001) a preferred orientation that kept its favored direction after significant grain growth during annealing. The hardness slightly decreased as the grain growth progressed.

  18. Grain-Boundary Roughening in Colloidal Crystals

    NASA Astrophysics Data System (ADS)

    Liao, Maijia; Xiao, Xiao; Chui, Siu Tat; Han, Yilong

    2018-04-01

    In polycrystals, faceted grains may become round and rough at high temperatures. Such a roughening phenomenon remains poorly understood, partly because of the lack of experimental observations. Here, we directly visualize the roughening dynamics of grain boundaries inside thin-film colloidal crystals at the single-particle level using video microscopy. The thermal fluctuations of grain boundaries appear to exhibit both static and dynamic critical-like behaviors, in contrast to the Kosterlitz-Thouless transition in typical free surface roughening. The roughening point shifts towards the melting point as the grain boundary's mismatch angle θ decreases and is preempted by melting when θ <18 ° . Counterintuitively, the amplitude of grain-boundary fluctuations decreases above the roughening point. This could be attributed to the observed widening of the grain boundary. The roughening strongly affects the mobility of the grain boundary but not the stiffness. These results provide new guidance for the control of microstructures in polycrystals and further development of roughening theory.

  19. Evolution of grain boundary character distributions in alloy 825 tubes during high temperature annealing: Is grain boundary engineering achieved through recrystallization or grain growth?

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Bai, Qin; Zhao, Qing

    Grain boundary engineering (GBE) of nickel-based alloy 825 tubes was carried out with different cold drawing deformations by using a draw-bench on a factory production line and subsequent annealing at various temperatures. The microstructure evolution of alloy 825 during thermal-mechanical processing (TMP) was characterized by means of the electron backscatter diffraction (EBSD) technique to study the TMP effects on the grain boundary network and the evolution of grain boundary character distributions during high temperature annealing. The results showed that the proportion of ∑ 3{sup n} coincidence site lattice (CSL) boundaries of alloy 825 tubes could be increased to > 75%more » by the TMP of 5% cold drawing and subsequent annealing at 1050 °C for 10 min. The microstructures of the partially recrystallized samples and the fully recrystallized samples suggested that the proportion of low ∑ CSL grain boundaries depended on the annealing time. The frequency of low ∑ CSL grain boundaries increases rapidly with increasing annealing time associating with the formation of large-size highly-twinned grains-cluster microstructure during recrystallization. However, upon further increasing annealing time, the frequency of low ∑ CSL grain boundaries decreased markedly during grain growth. So it is concluded that grain boundary engineering is achieved through recrystallization rather than grain growth. - Highlights: •The grain boundary engineering (GBE) is applicable to 825 tubes. •GBE is achieved through recrystallization rather than grain growth. •The low ∑ CSL grain boundaries in 825 tubes can be increased to > 75%.« less

  20. The effect of lanthanum on the fabrication of ZrB{sub 2}-ZrC composites by spark plasma sintering

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Kim, Kyoung Hun; Shim, Kwang Bo

    2003-01-15

    The effect of the addition of the rare earth element, lanthanum, on the sintering characteristics of ZrB{sub 2}-ZrC composites has been analyzed during a spark plasma sintering (SPS) process. Microscopic observation confirmed that lanthanum accelerated mass transport by the formation of the liquid phase between the particles induced by the spark plasma in the initial stage of the SPS process, and then these were recrystallized to form a lanthanum-containing secondary phase at the grain boundaries and at the grain boundary triple junctions. In spite of the strong covalent bonding characteristics of the ZrB{sub 2}-ZrC composite there are many well-developed dislocationmore » structures observed. The fracture toughness of the lanthanum-containing ZrB{sub 2}-ZrC is about 2.56 MPa m{sup 1/2}, which is comparable to that of the pure composite. Therefore, it is concluded that lanthanum is very effective as a sintering aid for the ZrB{sub 2}-ZrC composite without any degradation of the mechanical properties.« less

  1. Oxygen Permeability and Grain-Boundary Diffusion Applied to Alumina Scales

    NASA Technical Reports Server (NTRS)

    Smialek, James L.; Jacobson, Nathan S.; Gleeson, Brian; Hovis, David B.; Heuer, Arthur H.

    2013-01-01

    High-temperature oxygen permeability measurements had determined grain-boundary diffusivities (deltaD(sub gb)) in bulk polycrystalline alumina (Wada, Matsudaira, and Kitaoka). They predict that oxygen deltaD(sub gb,O) varies with oxygen pressure as P(O2)(sup -1/6) at low pressure whereas aluminum deltaD(sub gb),Al varies with P(O2)(sup +3/16) at high pressure. These relations were used to evaluate alumina scale growth in terms of diffusivity and grain size. A modified Wagner treatment for dominant inward oxygen growth produces the concise solution: ?(sub i) = k(sub p,i)×G(sub i) = 12 deltaD(sub gb,O,int), where ?(sub i) is a constant and k(sub p,i) and G(sub i) refer to instantaneous values of the scale parabolic growth constant and grain size, respectively. A commercial FeCrAl(Zr) alloy was oxidized at 1100 to 1400 degC to determine k(sub p,i), interfacial grain size, ?, and thus deltaD(sub gb,O,int). The deltaD(sub gb,O,int) values predicted from oxidation at (375 kJ/mole) were about 20 times less than those obtained above (at 298 kJ/mole), but closer than extrapolations from high-temperature bulk measurements. The experimental oxidation results agree with similar FeCrAl(X) studies, especially where both k(sub p,i) and G(sub i) were characterized. This complete approach accounts for temperature-sensitive oxidation effects of grain enlargement, equilibrium interface pressure variation, and grain-boundary diffusivity.

  2. The role of boundary variability in polycrystalline grain-boundary diffusion

    NASA Astrophysics Data System (ADS)

    Moghadam, M. M.; Rickman, J. M.; Harmer, M. P.; Chan, H. M.

    2015-01-01

    We investigate the impact of grain-boundary variability on mass transport in a polycrystal. More specifically, we perform both numerical and analytical studies of steady-state diffusion in prototypical microstructures in which there is either a discrete spectrum of grain-boundary activation energies or else a complex distribution of grain-boundary character, and hence a continuous spectrum of boundary activation energies. An effective diffusivity is calculated for these structures using simplified multi-state models and, for the case of a continuous spectrum, employing experimentally obtained grain-boundary energy data. We identify different diffusive regimes for these cases and quantify deviations from Arrhenius behavior using effective medium theory. Finally, we examine the diffusion kinetics of a simplified model of an interfacial layering (i.e., complexion) transition.

  3. Grain Cluster Microstructure and Grain Boundary Character Distribution in Alloy 690

    NASA Astrophysics Data System (ADS)

    Xia, Shuang; Zhou, Bangxin; Chen, Wenjue

    2009-12-01

    The effects of thermal-mechanical processing (TMP) on microstructure evolution during recrystallization and grain boundary character distribution (GBCD) in aged Alloy 690 were investigated by the electron backscatter diffraction (EBSD) technique and optical microscopy. The original grain boundaries of the deformed microstructure did not play an important role in the manipulation of the proportion of the Σ3 n ( n = 1, 2, 3…) type boundaries. Instead, the grain cluster formed by multiple twinning starting from a single nucleus during recrystallization was the key microstructural feature affecting the GBCD. All of the grains in this kind of cluster had Σ3 n mutual misorientations regardless of whether they were adjacent. A large grain cluster containing 91 grains was found in the sample after a small-strain (5 pct) and a high-temperature (1100 °C) recrystallization anneal, and twin relationships up to the ninth generation (Σ39) were found in this cluster. The ratio of cluster size over grain size (including all types of boundaries as defining individual grains) dictated the proportion of Σ3 n boundaries.

  4. Grain Boundary Character Distributions In Isostructural Materials

    NASA Astrophysics Data System (ADS)

    Ratanaphan, Sutatch

    Anisotropic grain boundary character distributions (GBCDs), which influence macroscopic materials properties, are thought to be controlled by the grain boundary energy anisotropy. Structurally, grain boundary could be viewed as two free surfaces joined together. Grain boundary energy could be simply defined by the total excess energy for creating two free surfaces minus the energy gained when new bonds are formed between these surfaces. This implies that different crystal structure should have different GBEDs and GBCDs. It was recently discovered that grain boundary energy distributions (GBED) in isostructural materials, a class of materials that share the same crystal structure, are directly related to one another. This suggests that GBCDs in isostructural materials might also be related in a similar way. To test this hypothesis, electron backscatter diffraction (EBSD) was used to map grain orientations in Ag, Au, Cu, Fe, and Mo. The GBCDs were determined from the stereological interpretation of EBSD maps containing on the order of 100,000 grains. It was found that the GBCDs of face-centered cubic (FCC) metals are statistically correlated, while the GBCDs of body-centered cubic (BCC) Fe and Mo are not correlated to the GBCD of FCC metals. The degree of the correlations among the FCC metals is weaker if there are significant differences in grain shape or texture. For example, Ag has the weakest correlation to the other FCC materials and also has quantitatively different grain shapes and texture. The relationship between the populations and energies of grain boundaries was also studied. By comparing the GBCDs of Al, Au, Cu, and Ni to the energies of 388 grain boundaries previously calculated by the Embedded Atom Method (EAM), we observed a moderately inverse correlation between the relative areas of grain boundaries and their energies. Interestingly, there are strong inverse correlations between the energies and populations of the most common grain boundaries (Sigma

  5. Irradiation-induced grain growth and defect evolution in nanocrystalline zirconia with doped grain boundaries

    DOE PAGES

    Dey, Sanchita; Mardinly, John; Wang, Yongqiang; ...

    2016-05-27

    Grain boundaries are effective sinks for radiation-induced defects, ultimately impacting the radiation tolerance of nanocrystalline materials (dense materials with nanosized grains) against net defect accumulation. However, irradiation-induced grain growth leads to grain boundary area decrease, shortening potential benefits of nanostructures. A possible approach to mitigate this is the introduction of dopants to target a decrease in grain boundary mobility or a reduction in grain boundary energy to eliminate driving forces for grain growth (using similar strategies as to control thermal growth). Here, in this study, we tested this concept in nanocrystalline zirconia doped with lanthanum. Although the dopant is observedmore » to segregate to the grain boundaries, causing grain boundary energy decrease and promoting dragging forces for thermally activated boundary movement, irradiation induced grain growth could not be avoided under heavy ion irradiation, suggesting a different growth mechanism as compared to thermal growth. Furthermore, it is apparent that reducing the grain boundary energy reduced the effectiveness of the grain boundary as sinks, and the number of defects in the doped material is higher than in undoped (La-free) YSZ.« less

  6. Grain boundary phases in bcc metals

    DOE PAGES

    Frolov, T.; Setyawan, W.; Kurtz, R. J.; ...

    2018-01-01

    Evolutionary grand-canonical search predicts novel grain boundary structures and multiple grain boundary phases in elemental body-centered cubic (bcc) metals represented by tungsten, tantalum and molybdenum.

  7. Influence of attrition milling on nano-grain boundaries

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Rawers, J.; Cook, D.

    1999-03-01

    Nanostructured materials have a relatively large proportion of their atoms associated with the grain boundary, and the method used to develop the nano-grains has a strong influence on the resulting grain boundary structure. In this study, attrition milling iron powders and blends of iron powders produced micron-size particles composed of nano-size grains. Mechanical cold-working powder resulted in dislocation generation, multiplication, and congealing that produced grain refinement. As the grain size approached nano-dimensions, dislocations were no longer sustained within the grain and once generated, rapidly diffused to the grain boundary. Dislocations on the grain boundary strained the local lattice structure which,more » as the grain size decreased, became the entire grain. Mechanical alloying of substitutional aluminium atoms into iron powder resulted in the aluminium atoms substituting for iron atoms in the grain boundary cells and providing a grain boundary structure similar to that of the iron powder processed in argon. Attrition milling iron powder in nitrogen gas resulted in nitrogen atoms being adsorbed onto the particle surface. Continued mechanical milling infused the nitrogen atoms into interstitial lattice sites on the grain boundary which also contributed to expanding and straining the local lattice.« less

  8. Three dimensional grain boundary modeling in polycrystalline plasticity

    NASA Astrophysics Data System (ADS)

    Yalçinkaya, Tuncay; Özdemir, Izzet; Fırat, Ali Osman

    2018-05-01

    At grain scale, polycrystalline materials develop heterogeneous plastic deformation fields, localizations and stress concentrations due to variation of grain orientations, geometries and defects. Development of inter-granular stresses due to misorientation are crucial for a range of grain boundary (GB) related failure mechanisms, such as stress corrosion cracking (SCC) and fatigue cracking. Local crystal plasticity finite element modelling of polycrystalline metals at micron scale results in stress jumps at the grain boundaries. Moreover, the concepts such as the transmission of dislocations between grains and strength of the grain boundaries are not included in the modelling. The higher order strain gradient crystal plasticity modelling approaches offer the possibility of defining grain boundary conditions. However, these conditions are mostly not dependent on misorientation of grains and can define only extreme cases. For a proper definition of grain boundary behavior in plasticity, a model for grain boundary behavior should be incorporated into the plasticity framework. In this context, a particular grain boundary model ([l]) is incorporated into a strain gradient crystal plasticity framework ([2]). In a 3-D setting, both bulk and grain boundary models are implemented as user-defined elements in Abaqus. The strain gradient crystal plasticity model works in the bulk elements and considers displacements and plastic slips as degree of freedoms. Interface elements model the plastic slip behavior, yet they do not possess any kind of mechanical cohesive behavior. The physical aspects of grain boundaries and the performance of the model are addressed through numerical examples.

  9. Atomistic simulations of dislocation pileup: Grain boundaries interaction

    DOE PAGES

    Wang, Jian

    2015-05-27

    Here, using molecular dynamics (MD) simulations, we studied the dislocation pileup–grain boundary (GB) interactions. Two Σ11 asymmetrical tilt grain boundaries in Al are studied to explore the influence of orientation relationship and interface structure on dislocation activities at grain boundaries. To mimic the reality of a dislocation pileup in a coarse-grained polycrystalline, we optimized the dislocation population in MD simulations and developed a predict-correct method to create a dislocation pileup in MD simulations. MD simulations explored several kinetic processes of dislocations–GB reactions: grain boundary sliding, grain boundary migration, slip transmission, dislocation reflection, reconstruction of grain boundary, and the correlation ofmore » these kinetic processes with the available slip systems across the GB and atomic structures of the GB.« less

  10. Defect character at grain boundary facet junctions: Analysis of an asymmetric Σ = 5 grain boundary in Fe

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Medlin, D. L.; Hattar, K.; Zimmerman, J. A.

    Grain boundaries often develop faceted morphologies in systems for which the interfacial free energy depends on the boundary inclination. Although the mesoscale thermodynamic basis for such morphological evolution has been extensively studied, the influence of line defects, such as secondary grain boundary dislocations, on the facet configurations has not been thoroughly explored. In this paper, through a combination of atomistic simulations and electron microscopic observations, we examine in detail the structure of an asymmetric Σ = 5 [001] grain boundary in well-annealed, body-centered cubic (BCC) Fe. The observed boundary forms with a hill-and-valley morphology composed of nanoscale {310} and {210}more » facets. Our analysis clarifies the atomic structure of the {310}/{210} facet junctions and identifies the presence of an array of secondary grain boundary dislocations that are localized to these junctions. Analysis of the Burgers vectors of the grain boundary dislocations, which are of type (1/5)<310> and (1/5)<120>, shows that the defect density is consistent with that required to accommodate a small observed angular deviation from the exact Σ = 5 orientation relationship. As a result, these observations and analysis suggest a crucial role for secondary grain boundary dislocations in dictating the length-scale of grain boundary facets, a consideration which has not been included in prior analyses of facet evolution and equilibrium facet length.« less

  11. Defect character at grain boundary facet junctions: Analysis of an asymmetric Σ = 5 grain boundary in Fe

    DOE PAGES

    Medlin, D. L.; Hattar, K.; Zimmerman, J. A.; ...

    2016-11-16

    Grain boundaries often develop faceted morphologies in systems for which the interfacial free energy depends on the boundary inclination. Although the mesoscale thermodynamic basis for such morphological evolution has been extensively studied, the influence of line defects, such as secondary grain boundary dislocations, on the facet configurations has not been thoroughly explored. In this paper, through a combination of atomistic simulations and electron microscopic observations, we examine in detail the structure of an asymmetric Σ = 5 [001] grain boundary in well-annealed, body-centered cubic (BCC) Fe. The observed boundary forms with a hill-and-valley morphology composed of nanoscale {310} and {210}more » facets. Our analysis clarifies the atomic structure of the {310}/{210} facet junctions and identifies the presence of an array of secondary grain boundary dislocations that are localized to these junctions. Analysis of the Burgers vectors of the grain boundary dislocations, which are of type (1/5)<310> and (1/5)<120>, shows that the defect density is consistent with that required to accommodate a small observed angular deviation from the exact Σ = 5 orientation relationship. As a result, these observations and analysis suggest a crucial role for secondary grain boundary dislocations in dictating the length-scale of grain boundary facets, a consideration which has not been included in prior analyses of facet evolution and equilibrium facet length.« less

  12. Modulus spectroscopy of grain-grain boundary binary system

    NASA Astrophysics Data System (ADS)

    Cheng, Peng-Fei; Song, Jiang; Li, Sheng-Tao; Wang, Hui

    2015-02-01

    Understanding various polarization mechanisms in complex dielectric systems and specifying their physical origins are key issues in dielectric physics. In this paper, four different methods for representing dielectric properties were analyzed and compared. Depending on the details of the system under study, i.e., uniform or non-uniform, it was suggested that different representing approaches should be used to obtain more valuable information. Especially, for the grain-grain boundary binary non-uniform system, its dielectric response was analyzed in detail in terms of modulus spectroscopy (MS). Furthermore, it was found that through MS, the dielectric responses between uniform and non-uniform systems, grain and grain boundary, Maxwell-Wagner polarization and intrinsic polarization can be distinguished. Finally, with the proposed model, the dielectric properties of CaCu3Ti4O12 (CCTO) ceramics were studied. The colossal dielectric constant of CCTO at low frequency was attributed to the pseudo relaxation process of grain.

  13. Grain boundary, triple junction and quadruple point mobility controlled normal grain growth

    NASA Astrophysics Data System (ADS)

    Rios, P. R.; Glicksman, M. E.

    2015-07-01

    Reduction in stored free energy provides the thermodynamic driving force for grain and bubble growth in polycrystals and foams. Evolution of polycrystalline networks exhibit the additional complication that grain growth may be controlled by several kinetic mechanisms through which the decrease in network energy occurs. Polyhedral boundaries, triple junctions (TJs), and quadruple points (QPs) are the geometrically distinct elements of three dimensional networks that follow Plateau's rules, provided that grain growth is limited by diffusion through, and motion of, cell boundaries. Shvindlerman and co-workers have long recognized the kinetic influences on polycrystalline grain growth of network TJs and QPs. Moreover, the emergence of interesting polycrystalline nanomaterials underscored that TJs can indeed influence grain growth kinetics. Currently there exist few detailed studies concerned either with network distributions of grain size, number of faces per grain, or with 'grain trajectories', when grain growth is limited by the motion of its TJs or QPs. By contrast there exist abundant studies of classical grain growth limited by boundary mobility. This study is focused on a topological/geometrical representation of polycrystals to obtain statistical predictions of the grain size and face number distributions, as well as growth 'trajectories' during steady-state grain growth. Three limits to grain growth are considered, with grain growth kinetics controlled by boundary, TJ, and QP mobilities.

  14. Polarity of translation boundaries in antiferroelectric PbZrO{sub 3}

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Wei, Xian-Kui, E-mail: xiankui.wei@epfl.ch; Peter Grünberg Institute and Ernst Ruska Center for Microscopy and Spectroscopy with Electrons, Research Center Jülich, 52425 Jülich; Jia, Chun-Lin

    2015-02-15

    Graphical abstract: Strain-free rigid model and aberration-corrected transmission electron microscopes are used to investigate the polarity of translation boundaries in antiferroelectric PbZrO{sub 3}. - Highlights: • Domain boundaries in antiferroelectric PbZrO{sub 3} show polar and antipolar property. • The antiphase boundary can split into “sub-domains”. • Polarization reversal possibly exists inside the translation boundaries. • Thermal treatment can alter morphology and density of the translation boundaries. - Abstract: The polarity of translation boundaries (TBs) in antiferroelectric PbZrO{sub 3} is investigated. We show that previous experimentally reported polar property of R{sub III-1} type TB can be well approximated by a strain-freemore » rigid model. Based on this, the modeling investigation suggests that there are two additional polar TBs, three antipolar-like TBs and one antipolar antiphase boundary. High-resolution scanning-transmission-electron-microscopy study reveals that the straight R{sub III-1} type TB can split into “sub-domains” with possible polarization reversal, suggesting the occurrence of ferroic orders at the TBs. In addition, dependence of morphology and density of the TBs on thermal treatments is discussed according to our results.« less

  15. Grain boundary modification to suppress lithium penetration through garnet-type solid electrolyte

    NASA Astrophysics Data System (ADS)

    Hongahally Basappa, Rajendra; Ito, Tomoko; Morimura, Takao; Bekarevich, Raman; Mitsuishi, Kazutaka; Yamada, Hirotoshi

    2017-09-01

    Garnet-type solid electrolytes are one of key materials to enable practical usage of lithium metal anode for high-energy-density batteries. However, it suffers from lithium growth in pellets on charging, which causes short circuit. In this study, grain boundaries of Li6.5La3Zr1.5Ta0.5O12 (LLZT) pellets are modified with Li2CO3 and LiOH to investigate the influence of the microstructure of grain boundaries on lithium growth and to study the mechanism of the lithium growth. In spite of similar properties (relative density of ca. 96% and total ionic conductivity of 7 × 10-4 S cm-1 at 25 °C), the obtained pellets exhibit different tolerance on the short circuit. The LLZT pellets prepared from LiOH-modified LLZT powders exhibit rather high critical current density of 0.6 mA cm-2, at which short circuit occurs. On the other hand, the LLZT pellets without grain boundary modification short-circuited at 0.15 mA cm-2. Microstructural analyses by means of SEM, STEM and EIS suggest that lithium grows through interconnected open voids, and reveal that surface layers such as Li2CO3 and LiOH are not only plug voids but also facilitate the sintering of LLZT to suppress the lithium growth. The results indicate a strategy towards short-circuit-free lithium metal batteries.

  16. Grain Refinement and Mechanical Properties of Cu–Cr–Zr Alloys with Different Nano-Sized TiCp Addition

    PubMed Central

    Zhang, Dongdong; Bai, Fang; Wang, Yong; Wang, Jinguo; Wang, Wenquan

    2017-01-01

    The TiCp/Cu master alloy was prepared via thermal explosion reaction. Afterwards, the nano-sized TiCp/Cu master alloy was dispersed by electromagnetic stirring casting into the melting Cu–Cr–Zr alloys to fabricate the nano-sized TiCp-reinforced Cu–Cr–Zr composites. Results show that nano-sized TiCp can effectively refine the grain size of Cu–Cr–Zr alloys. The morphologies of grain in Cu–Cr–Zr composites changed from dendritic grain to equiaxed crystal because of the addition and dispersion of nano-sized TiCp. The grain size decreased from 82 to 28 μm with the nano-sized TiCp content. Compared with Cu–Cr–Zr alloys, the ultimate compressive strength (σUCS) and yield strength (σ0.2) of 4 wt% TiCp-reinforced Cu–Cr–Zr composites increased by 6.7% and 9.4%, respectively. The wear resistance of the nano-sized TiCp-reinforced Cu–Cr–Zr composites increased with the increasing nano-sized TiCp content. The wear loss of the nano-sized TiCp-reinforced Cu–Cr–Zr composites decreased with the increasing TiCp content under abrasive particles. The eletrical conductivity of Cu–Cr–Zr alloys, 2% and 4% nano-sized TiCp-reinforced Cu–Cr–Zr composites are 64.71% IACS, 56.77% IACS and 52.93% IACS, respectively. PMID:28786937

  17. Grain boundary crystallography in polycrystalline yttria-stabilised cubic zirconia

    NASA Astrophysics Data System (ADS)

    Kini, Maya K.

    2018-07-01

    Properties of grain boundaries such as grain boundary energy, mobility and diffusion are reported to depend strongly on their crystallography. While studies on ceramic bicrystals with low Σ misorientations have shown highly ordered structures and low energies, studies on dense polycrystalline ceramics often show the significance of grain boundary planes. In the present study, grain boundary plane distributions were studied for yttria-stabilised cubic zirconia with varying grain sizes using Electron Back Scattered Diffraction technique combined with a stereological approach. Despite nearly isotropic grain boundary plane distributions, a highly anisotropic grain boundary character distribution is observed for specific misorientations. Certain low-energy symmetric tilts such as Σ3 and Σ11 are found to occur with high frequencies across the grain size range studied, leading to an inverse correlation between GB energy and frequency of occurrence, consistent with other ceramics studied in literature.

  18. Grain Refinement and Mechanical Properties of Cu-Cr-Zr Alloys with Different Nano-Sized TiCp Addition.

    PubMed

    Zhang, Dongdong; Bai, Fang; Wang, Yong; Wang, Jinguo; Wang, Wenquan

    2017-08-08

    The TiC p /Cu master alloy was prepared via thermal explosion reaction. Afterwards, the nano-sized TiC p /Cu master alloy was dispersed by electromagnetic stirring casting into the melting Cu-Cr-Zr alloys to fabricate the nano-sized TiC p -reinforced Cu-Cr-Zr composites. Results show that nano-sized TiC p can effectively refine the grain size of Cu-Cr-Zr alloys. The morphologies of grain in Cu-Cr-Zr composites changed from dendritic grain to equiaxed crystal because of the addition and dispersion of nano-sized TiC p . The grain size decreased from 82 to 28 μm with the nano-sized TiC p content. Compared with Cu-Cr-Zr alloys, the ultimate compressive strength (σ UCS ) and yield strength (σ 0.2 ) of 4 wt% TiC p -reinforced Cu-Cr-Zr composites increased by 6.7% and 9.4%, respectively. The wear resistance of the nano-sized TiCp-reinforced Cu-Cr-Zr composites increased with the increasing nano-sized TiCp content. The wear loss of the nano-sized TiC p -reinforced Cu-Cr-Zr composites decreased with the increasing TiC p content under abrasive particles. The eletrical conductivity of Cu-Cr-Zr alloys, 2% and 4% nano-sized TiCp-reinforced Cu-Cr-Zr composites are 64.71% IACS, 56.77% IACS and 52.93% IACS, respectively.

  19. On the role of grain boundary character distribution in grain growth of Al-Mg alloys

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Matsumoto, K.; Shibayanagi, T.; Umakoshi, Y.

    1997-02-01

    Grain growth behavior of recrystallized Al-Mg alloys containing 0.3 and 2.7 mass% Mg was investigated, focusing on the interconnection between development of the texture and grain boundary character distribution. An Al-0.3 mass% Mg alloy showed two stages in the change of microstructure during grain growth: the frequency of cube oriented grains and the {Sigma}1 boundary significantly increased at an early stage and then decreased. In the second stage a small amount of isolated large grains with the non-cube component grew and consumed the surrounding cube grains. In contrast, the frequency of cube oriented grains and the grain boundary character distributionmore » showed no significant change during grain growth of Al-2.7 mass% Mg. Small clusters composed of several cube grains containing {Sigma}1 boundaries were formed and their spatial distribution played an important role in the change of microstructure during grain growth. The effect of the spatial distribution on the grain growth behavior was discussed considering the energy balance at triple junctions of grain boundaries.« less

  20. On the equilibrium charge density at tilt grain boundaries

    NASA Astrophysics Data System (ADS)

    Srikant, V.; Clarke, D. R.

    1998-05-01

    The equilibrium charge density and free energy of tilt grain boundaries as a function of their misorientation is computed using a Monte Carlo simulation that takes into account both the electrostatic and configurational energies associated with charges at the grain boundary. The computed equilibrium charge density increases with the grain-boundary angle and approaches a saturation value. The equilibrium charge density at large-angle grain boundaries compares well with experimental values for large-angle tilt boundaries in GaAs. The computed grain-boundary electrostatic energy is in agreement with the analytical solution to a one-dimensional Poisson equation at high donor densities but indicates that the analytical solution overestimates the electrostatic energy at lower donor densities.

  1. Grain Boundary Complexions

    DTIC Science & Technology

    2014-05-01

    for failing to comply with a collection of information if it does not display a currently valid OMB control number. 1. REPORT DATE MAY 2014 2. REPORT...TYPE 3. DATES COVERED 00-00-2014 to 00-00-2014 4. TITLE AND SUBTITLE Grain boundary complexions 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c...specific adsorption sites of rare- earth elements at IGF/grain inter- faces [142–144], and the viscosity [145] and mechanical strength [146–148] of

  2. Chemical signature of a migrating grain boundaries in polycrystalline olivine

    NASA Astrophysics Data System (ADS)

    Boneh, Y.; Marquardt, K.; Skemer, P. A.

    2017-12-01

    Olivine is the most abundant phase and influences strongly the physical and chemical properties of the upper mantle. The structure and chemistry of olivine grain-boundaries is important to understand, as these interfaces provide a reservoir for incompatible elements and partial melt, and serve as a fast pathway for chemical diffusion. This project investigates the chemical characteristics of grain boundaries in an olivine-rich aggregate. The sample is composed of Fo50 olivine crystals with minor amounts of enstatite. It was previously deformed (Hansen et al., 2016) and then annealed (Boneh et al., 2017) to investigate the microstructural changes during recrystallization. This transient microstructure has a bimodal grain size distribution and includes grains that experienced abnormal grain-growth, (porphyroblasts) and highly strained grains with no significant recrystallization or growth (matrix). Using high-resolution transmission electron microscopy (HR-TEM) with energy dispersive X-ray (EDX) at the Bayerisches Geoinstitut (BGI), we characterized boundaries between pairs of porphyroblasts, pairs of matrix grains, and mixed boundaries between porphyroblast and matrix grains. It was found that the boundary between porphyroblasts is enriched in Al and Ca and depleted in Mg, in comparison to grain interiors. However, matrix-matrix boundaries show less chemical segregation of these elements. The relatively high level of chemical segregation to porphyroblast grain boundaries offers different possible interpretations: 1) During grain boundary migration incompatible elements are swept up by the migrating grain boundary. 2) Large angle grain boundaries provide a large density of energetically favorable storage sites for incompatible elements. 3) Diffusion along low angle grain boundaries is too slow to allow for fast chemical equilibration between the different grain boundaries. 4) Dislocations cores serve as an important transport media for impurities (i.e., Cottrell

  3. Effect of the Size of Al3(Sc,Zr) Precipitates on the Structure of Multi-Directionally Isothermally Forged Al-Mg-Sc-Zr Alloy

    NASA Astrophysics Data System (ADS)

    Sitdikov, O. Sh.; Avtokratova, E. V.; Mukhametdinova, O. E.; Garipova, R. N.; Markushev, M. V.

    2017-12-01

    The effect of Al3(Sc,Zr) dispersoids on the evolution of the cast Al-Mg-Sc-Zr alloy structure under multi-directional isothermal forging (MIF) has been investigated. The alloy, which has an equiaxed grain structure with a grain size of 25 μm and contains dispersoids 5-10 and 20-50 nm in size after onestage (at 360°C for 6 h) and two-stage (360°C for 6 h + 520°C for 1 h) annealing, respectively, was deformed at 325°C ( 0.65 T m) up to cumulative strains of e = 8.4. In the initial stages of MIF, new fine (sub)grains surrounded by low-angle and high-angle boundaries (HABs) were formed near the initial grain boundaries. With increasing strain, the volume fraction and misorientation of these crystallites increased, which led to the replacement of a coarse-grained structure with a fine-grained one with a grain size of 1.5-2.0 μm. Dynamic recrystallization occurred in accordance to a continuous mechanism and was controlled by the interaction of lattice dislocations and/or (sub)grain boundaries with dispersoids that effectively inhibited the migration of boundaries, as well as the rearrangement of lattice dislocations and their annihilation. The particle size and the density of their distribution significantly affected the parameters of the evolved structure; in an alloy with smaller particles, a structure with a smaller grain size and a larger HAB fraction developed.

  4. Colloidal crystal grain boundary formation and motion

    PubMed Central

    Edwards, Tara D.; Yang, Yuguang; Beltran-Villegas, Daniel J.; Bevan, Michael A.

    2014-01-01

    The ability to assemble nano- and micro- sized colloidal components into highly ordered configurations is often cited as the basis for developing advanced materials. However, the dynamics of stochastic grain boundary formation and motion have not been quantified, which limits the ability to control and anneal polycrystallinity in colloidal based materials. Here we use optical microscopy, Brownian Dynamic simulations, and a new dynamic analysis to study grain boundary motion in quasi-2D colloidal bicrystals formed within inhomogeneous AC electric fields. We introduce “low-dimensional” models using reaction coordinates for condensation and global order that capture first passage times between critical configurations at each applied voltage. The resulting models reveal that equal sized domains at a maximum misorientation angle show relaxation dominated by friction limited grain boundary diffusion; and in contrast, asymmetrically sized domains with less misorientation display much faster grain boundary migration due to significant thermodynamic driving forces. By quantifying such dynamics vs. compression (voltage), kinetic bottlenecks associated with slow grain boundary relaxation are understood, which can be used to guide the temporal assembly of defect-free single domain colloidal crystals. PMID:25139760

  5. Continuous modeling of a grain boundary in MgO and its disclination induced grain-boundary migration mechanism

    NASA Astrophysics Data System (ADS)

    Cordier, P.; Sun, X.; Taupin, V.; Fressengeas, C.

    2016-12-01

    Grain boundaries (GBs) are thin material layers where the lattice rotates from one orientation to the next one within a few nanometers. Because they treat these layers as infinitely thin interfaces, large-scale polycrystalline representations fail to describe their structure. Conversely, atomistic representations provide a detailed description of the GBs, but their character remains discrete and not prone to coarse-graining procedures. Continuum descriptions based on kinematic and crystal defect fields defined at interatomic scale are appealing because they can provide smooth and thorough descriptions of GBs, recovering in some sense the atomistic description and potentially serving as a basis for coarse-grained polycrystalline representations. In this work, a crossover between atomistic description and continuous representation of a MgO tilt boundary in polycrystals is set-up to model the periodic arrays of structural units by using dislocation and disclination dipole arrays along GBs. The strain, rotation, curvature, disclination and dislocation density fields are determined in the boundary area by using the discrete atomic positions generated by molecular dynamics simulations. Then, this continuous disclination/dislocation model is used as part of the initial conditions in elasto-plastic continuum mechanics simulations to investigate the shear-coupled boundary migration of tilt boundaries. The present study leads to better understanding of the structure and mechanical architecture of grain boundaries.

  6. Role of Grain Boundaries under Long-Time Radiation

    NASA Astrophysics Data System (ADS)

    Zhu, Yichao; Luo, Jing; Guo, Xu; Xiang, Yang; Chapman, Stephen Jonathan

    2018-06-01

    Materials containing a high proportion of grain boundaries offer significant potential for the development of radiation-resistant structural materials. However, a proper understanding of the connection between the radiation-induced microstructural behavior of a grain boundary and its impact at long natural time scales is still missing. In this Letter, point defect absorption at interfaces is summarized by a jump Robin-type condition at a coarse-grained level, wherein the role of interface microstructure is effectively taken into account. Then a concise formula linking the sink strength of a polycrystalline aggregate with its grain size is introduced and is well compared with experimental observation. Based on the derived model, a coarse-grained formulation incorporating the coupled evolution of grain boundaries and point defects is proposed, so as to underpin the study of long-time morphological evolution of grains induced by irradiation. Our simulation results suggest that the presence of point defect sources within a grain further accelerates its shrinking process, and radiation tends to trigger the extension of twin boundary sections.

  7. Molecular microelectrostatic view on electronic states near pentacene grain boundaries

    NASA Astrophysics Data System (ADS)

    Verlaak, Stijn; Heremans, Paul

    2007-03-01

    Grain boundaries are the most inevitable and pronounced structural defects in pentacene films. To study the effect of those structural defects on the electronic state distribution, the energy levels of a hole on molecules at and near the defect have been calculated using a submolecular self-consistent-polarization-field approach in combination with atomic charge-quadrupole interaction energy calculations. This method has been benchmarked prior to application on four idealized grain boundaries: a grain boundary void, a void with molecules squeezed in between two grains, a boundary between two grains with different crystallographic orientations, and a grain boundary void in which a permanent dipole (e.g., a water molecule) has nested. While idealized, those views highlight different aspects of real grain boundaries. Implications on macroscopic charge transport models are discussed, as well as some relation between growth conditions and the formation of the grain boundary.

  8. Grain boundary and triple junction diffusion in nanocrystalline copper

    NASA Astrophysics Data System (ADS)

    Wegner, M.; Leuthold, J.; Peterlechner, M.; Song, X.; Divinski, S. V.; Wilde, G.

    2014-09-01

    Grain boundary and triple junction diffusion in nanocrystalline Cu samples with grain sizes, , of ˜35 and ˜44 nm produced by spark plasma sintering were investigated by the radiotracer method using the 63Ni isotope. The measured diffusivities, Deff, are comparable with those determined previously for Ni grain boundary diffusion in well-annealed, high purity, coarse grained, polycrystalline copper, substantiating the absence of a grain size effect on the kinetic properties of grain boundaries in a nanocrystalline material at grain sizes d ≥ 35 nm. Simultaneously, the analysis predicts that if triple junction diffusion of Ni in Cu is enhanced with respect to the corresponding grain boundary diffusion rate, it is still less than 500ṡDgb within the temperature interval from 420 K to 470 K.

  9. YSZ thin films with minimized grain boundary resistivity

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Mills, Edmund M.; Kleine-Boymann, Matthias; Janek, Juergen

    2016-03-31

    In recent years, interface engineering of solid electrolytes has been explored to increase their ionic conductivity and improve the performance of solid oxide fuel cells and other electrochemical power sources. It has been observed that the ionic conductivity of epitaxially grown thin films of some electrolytes is dramatically enhanced, which is often attributed to effects (e. g. strain-induced mobility changes) at the heterophase boundary with the substrate. Still largely unexplored is the possibility of manipulation of grain boundary resistivity in polycrystalline solid electrolyte films, clearly a limiting factor in their ionic conductivity. Here we report that the ionic conductivity ofmore » yttria stabilized zirconia thin films with nano-­ columnar grains grown on a MgO substrate nearly reaches that of the corresponding single crystal when the thickness of the films becomes less than roughly 8 nm (smaller by a factor of three at 500°C). Using impedance spectroscopy, the grain boundary resistivity was probed as a function of film thickness. The resistivity of the grain boundaries near the film- substrate interface and film surface (within 4 nm of each) was almost entirely eliminated. This minimization of grain boundary resistivity is attributed to Mg2+ diffusion from the MgO substrate into the YSZ grain boundaries, which is supported by time of flight secondary ion mass spectroscopy measurements. We suggest grain boundary “design” as an attractive method to obtain highly conductive solid electrolyte thin films.« less

  10. YSZ thin films with minimized grain boundary resistivity

    DOE PAGES

    Mills, Edmund M.; Kleine-Boymann, Matthias; Janek, Juergen; ...

    2016-03-31

    In recent years, interface engineering of solid electrolytes has been explored to increase their ionic conductivity and improve the performance of solid oxide fuel cells and other electrochemical power sources. It has been observed that the ionic conductivity of epitaxially grown thin films of some electrolytes is dramatically enhanced, which is often attributed to effects (e.g. strain-induced mobility changes) at the heterophase boundary with the substrate. Still largely unexplored is the possibility of manipulation of grain boundary resistivity in polycrystalline solid electrolyte films, clearly a limiting factor in their ionic conductivity. Here in this paper, we report that the ionicmore » conductivity of yttria stabilized zirconia thin films with nano-columnar grains grown on a MgO substrate nearly reaches that of the corresponding single crystal when the thickness of the films becomes less than roughly 8 nm (smaller by a factor of three at 500 °C). Using impedance spectroscopy, the grain boundary resistivity was probed as a function of film thickness. The resistivity of the grain boundaries near the film–substrate interface and film surface (within 4 nm of each) was almost entirely eliminated. This minimization of grain boundary resistivity is attributed to Mg 2+ diffusion from the MgO substrate into the YSZ grain boundaries, which is supported by time of flight secondary ion mass spectroscopy measurements. We suggest grain boundary “design” as an attractive method to obtain highly conductive solid electrolyte thin films.« less

  11. Symmetric Tilt Grain Boundaries of Synthetic Forsterite Bicrystals

    NASA Astrophysics Data System (ADS)

    Heinemann, S.; Wirth, R.; Dresen, G.

    2002-12-01

    { indent1.5em skip0ex Structure and transport properties of grain boundaries in rocks are still poorly understood. For example, grain boundary diffusivity and mobility depend on orientation, and they are different for low and high angle grain boundaries. The transition from low to high angle grain boundaries in rock-forming minerals is not studied in detail, but a high angle grain boundary is commonly defined by a lattice misorientation of >10°-15°. To investigate the physical properties of olivine grain boundaries we produced a series of synthetic forsterite bicrystals with symmetric tilt grain boundaries by direct bonding [1,2]. For each bicrystal two oriented synthetic forsterite single crystals were joined at room temperature and annealed at 400°C for one week. All bicrystals were cut in two parts and one part was annealed further at 1650°C for 48h. The tilt axis of the boundary in the synthesized bicrystals is parallel to the a direction, and the tilt angles of the series range from 9° to 21°. Specimens were prepared for investigations in the transmission electron microscope (TEM) using focused ion beam (FIB) technique. High-resolution TEM investigations of symmetric tilt grain boundaries reveal dislocation arrays between undisturbed crystal regions in samples annealed at 400°C and 1650°C. This suggests that bonding of bicrystals occurred already below or at 400°C. The burgers vectors of the dislocations are parallel to c. Dislocation cores do not overlap up to a tilt angle of 21°. This indicates that for forsterite small angle grain boundaries exist up to tilt angles of 21°. The dislocation model of small angle grain boundaries can be applied and the observed dislocation spacings d are related to tilt angle θ and burgers vector length b by Franks formula [3]: d = b/(2sin(2/θ )) ~ b/θ . With tilt angles increasing from 9° to 21° the dislocation spacing decreased. Using Frank's equation and the observation that dislocations do not overlap at a

  12. Electrical properties of polycrystalline olivine: evidence for grain boundary transport

    NASA Astrophysics Data System (ADS)

    Ten Grotenhuis, S. M.; Drury, M. R.; Peach, C. J.; Spiers, C. J.

    2003-12-01

    The physical and chemical properties of grain boundaries are known to play an important role in determining the electrical properties of polycrystalline oxides. Grain boundaries can either enhance conductivity if the transport of charge carriers along the grain boundaries is faster than through the lattice, or grain boundaries can reduce conductivity if the grain boundaries block the transport of charge carriers. The purpose of the experiments presented here is to deduce the mechanisms responsible for electrical conductivity in fine-grained forsterite, the Mg-end member of olivine, in order to get a better understanding of the contribution of grain boundary transport, of the properties of the grain boundaries, and to determine any relation between grain size and conductivity. A relationship between grain size and conductivity at high temperature could potentially be used to interpret zones of anomalous conductivity in the upper mantle. The materials studied consist of fine-grained forsterite (Mg2SiO4) with a minor amount (5%) of enstatite (MgSiO3) added. The electrical conductivity of three melt-free synthetic polycrystalline samples, with grain sizes between 1.1 and 4.7 mm, was measured at temperatures up to 1470° C. The complex impedance plots display one clear arc, indicating a single dominant conduction mechanism. Bulk conductivity is inversely proportional to the grain size of the different samples. This relation suggests that grain boundary diffusion of the charge carriers is controlling the electrical conductivity of the samples. The activation energy for diffusion of the charge carriers lies between 315 and 323 kJ/mol. This resembles previous data on grain boundary diffusion of Mg in forsterite and grain boundary diffusion creep. A geometrical model of less conducting cubic grains and more conducting grain boundaries agrees well with the experimental data. This model is applied to a natural mantle shear zone to predict the conductivity contrast between

  13. A grain boundary damage model for delamination

    NASA Astrophysics Data System (ADS)

    Messner, M. C.; Beaudoin, A. J.; Dodds, R. H.

    2015-07-01

    Intergranular failure in metallic materials represents a multiscale damage mechanism: some feature of the material microstructure triggers the separation of grain boundaries on the microscale, but the intergranular fractures develop into long cracks on the macroscale. This work develops a multiscale model of grain boundary damage for modeling intergranular delamination—a failure of one particular family of grain boundaries sharing a common normal direction. The key feature of the model is a physically-consistent and mesh independent, multiscale scheme that homogenizes damage at many grain boundaries on the microscale into a single damage parameter on the macroscale to characterize material failure across a plane. The specific application of the damage framework developed here considers delamination failure in modern Al-Li alloys. However, the framework may be readily applied to other metals or composites and to other non-delamination interface geometries—for example, multiple populations of material interfaces with different geometric characteristics.

  14. Influence of Alloying upon Grain-Boundary Creep

    NASA Technical Reports Server (NTRS)

    Rhines, F N; Bond, W E; Kissel, M A

    1957-01-01

    Grain-boundary displacement, occurring in bicrystals during creep at elevated temperature (350 degrees c), has been measured as a function of the copper content (0.1 to 3 percent) in a series of aluminum-rich aluminum-copper solid-solution alloys. The minimums in stress and temperature, below which grain-boundary motion does not occur, increase regularly with the copper content as would be expected if recovery is necessary for movement. Otherwise, the effects, if any, of the copper solute upon grain-boundary displacement and its rate are too small for identification by the experimental technique employed. It was shown, additionally, that grain-boundary displacement appears regular and proceeds at a constant rate if observed parallel to the stress axis, whereas the motion is seen to occur in a sequence of surges and the rate to diminish with time if the observations are made perpendicular to the stress axis.

  15. Simulation of electron transport across charged grain boundaries

    NASA Astrophysics Data System (ADS)

    Srikant, V.; Clarke, D. R.; Evans, P. V.

    1996-09-01

    The I-V (current density-electric field) characteristics of low-angle grain boundaries consisting of periodic arrays of charged dislocations are computed using a quasiclassical molecular dynamics approach. Below a critical value of the grain boundary misorientation, the computed I-V characteristics are linear whereas above they are nonlinear. The degree of nonlinearity and the voltage onset of nonlinearity are found to be dependent on the grain boundary misorientation.

  16. Discovering the Role of Grain Boundary Complexions in Materials

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Harmer, Martin P.

    Grain boundaries are inherently an area of disorder in polycrystalline materials which define the transport and various other material properties. The relationship between the interfacial chemistry, structure and the material properties is not well understood. Among the various taxonomies for grain boundaries, Grain Boundary Complexion is a relatively new conceptual scheme that relates the structure and kinetic properties of grain boundaries. In this classification scheme, grain boundaries are considered to be distinct three dimensional (the thickness being considerably smaller as compared to the other two dimensions but nonetheless discernible) equilibrium thermodynamic phases abutted between two crystalline phases. The stability andmore » structure of these interfacial phases are dictated by various thermodynamic variables such as temperature, stress (pressure), interfacial chemistry (chemical potential) and most importantly by the energies of the adjoining crystal surfaces. These phases are only stable within the constraint of the adjoining grains. Although these interfacial phases are not stable in bulk form, they can transform from one complexion to another as a function of various thermodynamic variables analogous to the behavior of bulk phases. Examples of different complexions have been reported in various publications. However, a systematic investigation exploring the existence of grain boundary complexions in material systems other than alumina remains to be done. Although the role of interfacial chemistry on grain boundary complexions in alumina has been addressed, a clear understanding of the underlying thermodynamics governing complexion formation is lacking. Finally, the effects of grain boundary complexions in bulk material properties are widely unknown. Factors above urge a thorough exploration of grain boundary complexions in a range of different materials systems The purpose of the current program is to verify the existence of grain boundary

  17. Energetics and structural properties of twist grain boundaries in Cu

    NASA Technical Reports Server (NTRS)

    Karimi, Majid

    1992-01-01

    Structural and energetics properties of atoms near a grain boundary are of great importance from theoretical and experimental standpoints. From various experimental work it is concluded that diffusion at low temperatures at polycrystalline materials take place near grain boundary. Experimental and theoretical results also indicate changes of up to 70 percent in physical properties near a grain boundary. The Embedded Atom Method (EAM) calculations on structural properties of Au twist grain boundaries are in quite good agreement with their experimental counterparts. The EAM is believed to predict reliable values for the single vacancy formation energy as well as migration energy. However, it is not clear whether the EAM functions which are fitted to the bulk properties of a perfect crystalline solid can produce reliable results on grain boundaries. One of the objectives of this work is to construct the EAM functions for Cu and use them in conjunction with the molecular static simulation to study structures and energetics of atoms near twist grain boundaries in Cu. This provides tests of the EAM functions near a grain boundary. In particular, we determine structure, single vacancy formation energy, migration energy, single vacancy activation energy, and interlayer spacing as a function of distance from grain boundary. Our results are compared with the available experimental and theoretical results from grain boundaries and bulk.

  18. Advantageous grain boundaries in iron pnictide superconductors

    PubMed Central

    Katase, Takayoshi; Ishimaru, Yoshihiro; Tsukamoto, Akira; Hiramatsu, Hidenori; Kamiya, Toshio; Tanabe, Keiichi; Hosono, Hideo

    2011-01-01

    High critical temperature superconductors have zero power consumption and could be used to produce ideal electric power lines. The principal obstacle in fabricating superconducting wires and tapes is grain boundaries—the misalignment of crystalline orientations at grain boundaries, which is unavoidable for polycrystals, largely deteriorates critical current density. Here we report that high critical temperature iron pnictide superconductors have advantages over cuprates with respect to these grain boundary issues. The transport properties through well-defined bicrystal grain boundary junctions with various misorientation angles (θGB) were systematically investigated for cobalt-doped BaFe2As2 (BaFe2As2:Co) epitaxial films fabricated on bicrystal substrates. The critical current density through bicrystal grain boundary (JcBGB) remained high (>1 MA cm−2) and nearly constant up to a critical angle θc of ∼9°, which is substantially larger than the θc of ∼5° for YBa2Cu3O7–δ. Even at θGB>θc, the decay of JcBGB was much slower than that of YBa2Cu3O7–δ. PMID:21811238

  19. Softening due to disordered grain boundaries in nanocrystalline Co.

    PubMed

    Yuasa, Motohiro; Hakamada, Masataka; Nakano, Hiromi; Mabuchi, Mamoru; Chino, Yasumasa

    2013-08-28

    Nanocrystalline Co consisting of fcc and hcp phases was processed by electrodeposition, and its mechanical properties were investigated by hardness tests. In addition, high-resolution transmission electron microscopy observations and molecular dynamics (MD) simulations were performed to investigate the grain boundary structure and dislocation nucleation from the grain boundaries. A large amount of disorders existed at the grain boundaries and stacking faults were formed from the grain boundaries in the as-deposited Co specimen. The as-deposited specimen showed a lower hardness than did the annealed specimen, although the grain size of the former was smaller than that of the latter. The activation volume of the as-deposited specimen (=1.5b(3)) was lower than that of the annealed specimen (=50b(3)), thus indicating that nucleation of dislocations from grain boundaries is more active in the as-deposited specimen than in the annealed specimens. The MD simulations showed that dislocation nucleation was closely related to a change in the defect structures at the boundary. Therefore, it is suggested that a significant amount of defects enhance changes in the defect structures at the boundary, resulting in softening of the as-deposited specimen.

  20. Softening due to disordered grain boundaries in nanocrystalline Co

    NASA Astrophysics Data System (ADS)

    Yuasa, Motohiro; Hakamada, Masataka; Nakano, Hiromi; Mabuchi, Mamoru; Chino, Yasumasa

    2013-08-01

    Nanocrystalline Co consisting of fcc and hcp phases was processed by electrodeposition, and its mechanical properties were investigated by hardness tests. In addition, high-resolution transmission electron microscopy observations and molecular dynamics (MD) simulations were performed to investigate the grain boundary structure and dislocation nucleation from the grain boundaries. A large amount of disorders existed at the grain boundaries and stacking faults were formed from the grain boundaries in the as-deposited Co specimen. The as-deposited specimen showed a lower hardness than did the annealed specimen, although the grain size of the former was smaller than that of the latter. The activation volume of the as-deposited specimen (=1.5b3) was lower than that of the annealed specimen (=50b3), thus indicating that nucleation of dislocations from grain boundaries is more active in the as-deposited specimen than in the annealed specimens. The MD simulations showed that dislocation nucleation was closely related to a change in the defect structures at the boundary. Therefore, it is suggested that a significant amount of defects enhance changes in the defect structures at the boundary, resulting in softening of the as-deposited specimen.

  1. Migration mechanisms of a faceted grain boundary

    NASA Astrophysics Data System (ADS)

    Hadian, R.; Grabowski, B.; Finnis, M. W.; Neugebauer, J.

    2018-04-01

    We report molecular dynamics simulations and their analysis for a mixed tilt and twist grain boundary vicinal to the Σ 7 symmetric tilt boundary of the type {1 2 3 } in aluminum. When minimized in energy at 0 K , a grain boundary of this type exhibits nanofacets that contain kinks. We observe that at higher temperatures of migration simulations, given extended annealing times, it is energetically favorable for these nanofacets to coalesce into a large terrace-facet structure. Therefore, we initiate the simulations from such a structure and study as a function of applied driving force and temperature how the boundary migrates. We find the migration of a faceted boundary can be described in terms of the flow of steps. The migration is dominated at lower driving force by the collective motion of the steps incorporated in the facet, and at higher driving forces by the step detachment from the terrace-facet junction and propagation of steps across the terraces. The velocity of steps on terraces is faster than their velocity when incorporated in the facet, and very much faster than the velocity of the facet profile itself, which is almost stationary. A simple kinetic Monte Carlo model matches the broad kinematic features revealed by the molecular dynamics. Since the mechanisms seem likely to be very general on kinked grain-boundary planes, the step-flow description is a promising approach to more quantitative modeling of general grain boundaries.

  2. Magnetization due to localized states on graphene grain boundary

    PubMed Central

    Dutta, Sudipta; Wakabayashi, Katsunori

    2015-01-01

    Magnetism in graphene has been found to originate from various defects, e.g., vacancy, edge formation, add-atoms etc. Here, we discuss about an alternate route of achieving magnetism in graphene via grain boundary. During chemical vapor deposition of graphene, several graphene nucleation centers grow independently and face themselves with unusual bonding environment, giving rise to the formation of grain boundaries. We investigate the origin of magnetism in such grain boundaries within first-principles calculations, by letting two nucleation centers interact with each other at their interface. We observe formation of unprecedented point defect, consisting of fused three-membered and larger carbon rings, which induces net magnetization to graphene quantum dots. In case of periodic lattices, the appearance of array of point defects leads to the formation of magnetic grain boundaries. The net magnetization on these defects arises due to the deviation from bipartite characteristics of pristine graphene. We observe magnetic grain boundary induced dispersion less flat bands near Fermi energy, showing higher localization of electrons. These flat bands can be accessed via small doping, leading to enhanced magnetism. Moreover, the grain boundaries can induce asymmetric spin conduction behavior along the cross boundary direction. These properties can be exploited for sensor and spin-filtering applications. PMID:26145161

  3. O(minus 2) grain boundary diffusion and grain growth in pure dense MgO

    NASA Technical Reports Server (NTRS)

    Kapadia, C. M.; Leipold, M. H.

    1973-01-01

    Grain growth behavior in fully dense compacts of MgO of very high purity was studied, and the results compared with other similar behaving materials. The activation energy for the intrinsic self-diffusion of Mg(2minus) is discussed along with the grain boundary diffusion of O(2minus). Grain boundary diffusion of O(2minus) is proposed as the controlling mechanism for grain growth.

  4. Grain Boundary Plane Orientation Fundamental Zones and Structure-Property Relationships

    PubMed Central

    Homer, Eric R.; Patala, Srikanth; Priedeman, Jonathan L.

    2015-01-01

    Grain boundary plane orientation is a profoundly important determinant of character in polycrystalline materials that is not well understood. This work demonstrates how boundary plane orientation fundamental zones, which capture the natural crystallographic symmetries of a grain boundary, can be used to establish structure-property relationships. Using the fundamental zone representation, trends in computed energy, excess volume at the grain boundary, and temperature-dependent mobility naturally emerge and show a strong dependence on the boundary plane orientation. Analysis of common misorientation axes even suggests broader trends of grain boundary energy as a function of misorientation angle and plane orientation. Due to the strong structure-property relationships that naturally emerge from this work, boundary plane fundamental zones are expected to simplify analysis of both computational and experimental data. This standardized representation has the potential to significantly accelerate research in the topologically complex and vast five-dimensional phase space of grain boundaries. PMID:26498715

  5. Grain boundary plane orientation fundamental zones and structure-property relationships

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Homer, Eric R.; Patala, Srikanth; Priedeman, Jonathan L.

    2015-10-26

    Grain boundary plane orientation is a profoundly important determinant of character in polycrystalline materials that is not well understood. This work demonstrates how boundary plane orientation fundamental zones, which capture the natural crystallographic symmetries of a grain boundary, can be used to establish structure-property relationships. Using the fundamental zone representation, trends in computed energy, excess volume at the grain boundary, and temperature-dependent mobility naturally emerge and show a strong dependence on the boundary plane orientation. Analysis of common misorientation axes even suggests broader trends of grain boundary energy as a function of misorientation angle and plane orientation. Due to themore » strong structure-property relationships that naturally emerge from this work, boundary plane fundamental zones are expected to simplify analysis of both computational and experimental data. This standardized representation has the potential to significantly accelerate research in the topologically complex and vast five-dimensional phase space of grain boundaries.« less

  6. Grain boundary oxidation and its effects on high temperature fatigue life

    NASA Technical Reports Server (NTRS)

    Liu, H. W.; Oshida, Yoshiki

    1986-01-01

    Fatigue lives at elevated temperatures are often shortened by creep and/or oxidation. Creep causes grain boundary void nucleation and grain boundary cavitation. Grain boundary voids and cavities will accelerate fatigue crack nucleation and propagation, and thereby shorten fatigue life. The functional relationships between the damage rate of fatigue crack nucleation and propagation and the kinetic process of oxygen diffusion depend on the detailed physical processes. The kinetics of grain boundary oxidation penetration was investigated. The statistical distribution of grain boundary penetration depth was analyzed. Its effect on high temperature fatigue life are discussed. A model of intermittent micro-ruptures of grain boundary oxide was proposed for high temperature fatigue crack growth. The details of these studies are reported.

  7. C-Cr segregation at grain boundary before the carbide nucleation in Alloy 690

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Li Hui, E-mail: huili@shu.edu.cn; Laboratory for Microstructures, Shanghai University, Shanghai, 200444; Xia Shuang

    2012-04-15

    The grain boundary segregation in Alloy 690 was investigated by atom probe tomography. B, C and Si segregated at the grain boundary. The high concentration regions for each segregation element form a set of straight arrays that are parallel to each other in the grain boundary plane. The concentration fluctuation has a periodicity of about 7 nm in the grain boundary plane. Before the Cr{sub 23}C{sub 6} nucleation at grain boundaries, the C-Cr co-segregate on one side of the grain boundaries while not the exact grain boundary core regions have been detected. The reasons why grain boundary carbides have coherentmore » orientation relationship only with one side of nearby grain which grain boundary is located at high index crystal plane were discussed. - Highlights: Black-Right-Pointing-Pointer Grain boundary segregation in Alloy 690 was investigated by atom probe tomography. Black-Right-Pointing-Pointer B, C and Si segregate at the grain boundary. Black-Right-Pointing-Pointer Concentration of segregated atoms periodicity fluctuated in the grain boundary plane. Black-Right-Pointing-Pointer C and Cr co-segregate on one side of the grain boundary before carbide nucleation.« less

  8. Exploration of the mechanisms of temperature-dependent grain boundary mobility: Search for the common origin of ultrafast grain boundary motion

    DOE PAGES

    O’Brien, C. J.; Foiles, S. M.

    2016-04-19

    The temperature dependence of grain boundary mobility is complex, varied, and rarely fits ideal Arrhenius behavior. This work presents a series of case studies of planar grain boundaries in a model FCC system that were previously demonstrated to exhibit a variety of temperature-dependent mobility behaviors. It is demonstrated that characterization of the mobility versus temperature plots is not sufficient to predict the atomic motion mechanism of the grain boundaries. Herein, the temperature-dependent motion and atomistic motion mechanisms of planar grain boundaries are driven by a synthetic, orientation-dependent, driving force. The systems studied include CSL boundaries with Σ values of 5,more » 7, and 15, including both symmetric and asymmetric boundaries. These boundaries represent a range of temperature-dependent trends including thermally activated, antithermal, and roughening behaviors. Examining the atomic-level motion mechanisms of the thermally activated boundaries reveals that each involves a complex shuffle, and at least one atom that changes the plane it resides on. The motion mechanism of the antithermal boundary is qualitatively different and involves an in-plane coordinated shuffle that rotates atoms about a fixed atom lying on a point in the coincident site lattice. Furthermore, this provides a mechanistic reason for the observed high mobility, even at low temperatures, which is due to the low activation energy needed for such motion. However, it will be demonstrated that this mechanism is not universal, or even common, to other boundaries exhibiting non-thermally activated motion. This work concludes that no single atomic motion mechanism is sufficient to explain the existence of non-thermally activated boundary motion.« less

  9. Competing Grain Boundary and Interior Deformation Mechanisms with Varying Sizes

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Zhang, Wei; Gao, Yanfei; Nieh, T. G.

    In typical coarse-grained alloys, the dominant plastic deformations are dislocation gliding or climbing, and material strengths can be tuned by dislocation interactions with grain boundaries, precipitates, solid solutions, and other defects. With the reduction of grain size, the increase of material strengths follows the classic Hall-Petch relationship up to nano-grained materials. Even at room temperatures, nano-grained materials exhibit strength softening, or called the inverse Hall-Petch effect, as grain boundary processes take over as the dominant deformation mechanisms. On the other hand, at elevated temperatures, grain boundary processes compete with grain interior deformation mechanisms over a wide range of the appliedmore » stress and grain sizes. This book chapter reviews and compares the rate equation model and the microstructure-based finite element simulations. The latter explicitly accounts for the grain boundary sliding, grain boundary diffusion and migration, as well as the grain interior dislocation creep. Therefore the explicit finite element method has clear advantages in problems where microstructural heterogeneities play a critical role, such as in the gradient microstructure in shot peening or weldment. Furthermore, combined with the Hall-Petch effect and its breakdown, the above competing processes help construct deformation mechanism maps by extending from the classic Frost-Ashby type to the ones with the dependence of grain size.« less

  10. Sub-kT/q subthreshold slope p-metal-oxide-semiconductor field-effect transistors with single-grained Pb(Zr,Ti)O3 featuring a highly reliable negative capacitance

    NASA Astrophysics Data System (ADS)

    Park, Jae Hyo; Joo, Seung Ki

    2016-03-01

    A reliable on/off switching with an sub-kT/q subthreshold slope (38 mV/dec at room temperature) is experimentally demonstrated with using selectively nucleated laterally crystallized single-grain Pb(Zr,Ti)O3 (PZT) ferroelectric and ZrTiO4 paraelectric thin-film. The combination of ferroelectric and paraelectric thin-film is enabled to form a negative capacitance (NC) at the weak inversion region. However, the PZT grain-boundary easily degrades the NC properties after switching the on/off more than 108 times. It is found that the polarization of PZT is diminished from the path of grain-boundary. Here, we effectively suppress the degradation of NC MOS-FET which did not showed any fatigue even after 108 on/off switching. At the request of the authors this article is retracted due to duplication of figures and significant overlap with other publications by the authors and because of concerns about the accuracy of the description of the devices and materials from which the reported results were obtained. The authors recognize that these represent serious errors and sincerely apologize for any inconvenience they may have caused. The article is retracted from the scientific record with effect from 17 February 2017.

  11. Enhancing grain boundary ionic conductivity in mixed ionic-electronic conductors.

    PubMed

    Lin, Ye; Fang, Shumin; Su, Dong; Brinkman, Kyle S; Chen, Fanglin

    2015-04-10

    Mixed ionic-electronic conductors are widely used in devices for energy conversion and storage. Grain boundaries in these materials have nanoscale spatial dimensions, which can generate substantial resistance to ionic transport due to dopant segregation. Here, we report the concept of targeted phase formation in a Ce0.8Gd0.2O2-δ-CoFe2O4 composite that serves to enhance the grain boundary ionic conductivity. Using transmission electron microscopy and spectroscopy approaches, we probe the grain boundary charge distribution and chemical environments altered by the phase reaction between the two constituents. The formation of an emergent phase successfully avoids segregation of the Gd dopant and depletion of oxygen vacancies at the Ce0.8Gd0.2O2-δ-Ce0.8Gd0.2O2-δ grain boundary. This results in superior grain boundary ionic conductivity as demonstrated by the enhanced oxygen permeation flux. This work illustrates the control of mesoscale level transport properties in mixed ionic-electronic conductor composites through processing induced modifications of the grain boundary defect distribution.

  12. Creep of quartz by dislocation and grain boundary processes

    NASA Astrophysics Data System (ADS)

    Fukuda, J. I.; Holyoke, C. W., III; Kronenberg, A. K.

    2015-12-01

    Wet polycrystalline quartz aggregates deformed at temperatures T of 600°-900°C and strain rates of 10-4-10-6 s-1 at a confining pressure Pc of 1.5 GPa exhibit plasticity at low T, governed by dislocation glide and limited recovery, and grain size-sensitive creep at high T, governed by diffusion and sliding at grain boundaries. Quartz aggregates were HIP-synthesized, subjecting natural milky quartz powder to T=900°C and Pc=1.5 GPa, and grain sizes (2 to 25 mm) were varied by annealing at these conditions for up to 10 days. Infrared absorption spectra exhibit a broad OH band at 3400 cm-1 due to molecular water inclusions with a calculated OH content (~4000 ppm, H/106Si) that is unchanged by deformation. Rate-stepping experiments reveal different stress-strain rate functions at different temperatures and grain sizes, which correspond to differing stress-temperature sensitivities. At 600-700°C and grain sizes of 5-10 mm, flow law parameters compare favorably with those for basal plasticity and dislocation creep of wet quartzites (effective stress exponents n of 3 to 6 and activation enthalpy H* ~150 kJ/mol). Deformed samples show undulatory extinction, limited recrystallization, and c-axis maxima parallel to the shortening direction. Similarly fine-grained samples deformed at 800°-900°C exhibit flow parameters n=1.3-2.0 and H*=135-200 kJ/mol corresponding to grain size-sensitive Newtonian creep. Deformed samples show some undulatory extinction and grain sizes change by recrystallization; however, grain boundary deformation processes are indicated by the low value of n. Our experimental results for grain size-sensitive creep can be compared with models of grain boundary diffusion and grain boundary sliding using measured rates of silicon grain boundary diffusion. While many quartz mylonites show microstructural and textural evidence for dislocation creep, results for grain size-sensitive creep may apply to very fine-grained (<10 mm) quartz mylonites.

  13. Grain boundary oxidation and fatigue crack growth at elevated temperatures

    NASA Technical Reports Server (NTRS)

    Liu, H. W.; Oshida, Y.

    1986-01-01

    Fatigue crack growth rate at elevated temperatures can be accelerated by grain boundary oxidation. Grain boundary oxidation kinetics and the statistical distribution of grain boundary oxide penetration depth were studied. At a constant delta K-level and at a constant test temperature, fatigue crack growth rate, da/dN, is a function of cyclic frequency, nu. A fatigue crack growth model of intermittent micro-ruptures of grain boundary oxide is constructed. The model is consistent with the experimental observations that, in the low frequency region, da/dN is inversely proportional to nu, and fatigue crack growth is intergranular.

  14. The relationship between grain boundary structure, defect mobility, and grain boundary sink efficiency

    PubMed Central

    Uberuaga, Blas Pedro; Vernon, Louis J.; Martinez, Enrique; Voter, Arthur F.

    2015-01-01

    Nanocrystalline materials have received great attention due to their potential for improved functionality and have been proposed for extreme environments where the interfaces are expected to promote radiation tolerance. However, the precise role of the interfaces in modifying defect behavior is unclear. Using long-time simulations methods, we determine the mobility of defects and defect clusters at grain boundaries in Cu. We find that mobilities vary significantly with boundary structure and cluster size, with larger clusters exhibiting reduced mobility, and that interface sink efficiency depends on the kinetics of defects within the interface via the in-boundary annihilation rate of defects. Thus, sink efficiency is a strong function of defect mobility, which depends on boundary structure, a property that evolves with time. Further, defect mobility at boundaries can be slower than in the bulk, which has general implications for the properties of polycrystalline materials. Finally, we correlate defect energetics with the volumes of atomic sites at the boundary. PMID:25766999

  15. The relationship between grain boundary structure, defect mobility, and grain boundary sink efficiency

    DOE PAGES

    Uberuaga, Blas Pedro; Vernon, Louis J.; Martinez, Enrique; ...

    2015-03-13

    Nanocrystalline materials have received great attention due to their potential for improved functionality and have been proposed for extreme environments where the interfaces are expected to promote radiation tolerance. However, the precise role of the interfaces in modifying defect behavior is unclear. Using long-time simulations methods, we determine the mobility of defects and defect clusters at grain boundaries in Cu. We find that mobilities vary significantly with boundary structure and cluster size, with larger clusters exhibiting reduced mobility, and that interface sink efficiency depends on the kinetics of defects within the interface via the in-boundary annihilation rate of defects. Thus,more » sink efficiency is a strong function of defect mobility, which depends on boundary structure, a property that evolves with time. Further, defect mobility at boundaries can be slower than in the bulk, which has general implications for the properties of polycrystalline materials. Finally, we correlate defect energetics with the volumes of atomic sites at the boundary.« less

  16. Atomistic Simulations of Grain Boundary Pinning in CuFe Alloys

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Zepeda-Ruiz, L A; Gilmer, G H; Sadigh, B

    2005-05-22

    The authors apply a hybrid Monte Carlo-molecular dynamics code to the study of grain boundary motion upon annealing of pure Cu and Cu with low concentrations of Fe. The hybrid simulations account for segregation and precipitation of the low solubility Fe, together with curvature driven grain boundary motion. Grain boundaries in two different systems, a {Sigma}7+U-shaped half-loop grain and a nanocrystalline sample, were found to be pinned in the presence of Fe concentrations exceeding 3%.

  17. Enhancing grain boundary ionic conductivity in mixed ionic–electronic conductors

    DOE PAGES

    Lin, Ye; Fang, Shumin; Su, Dong; ...

    2015-04-10

    Mixed ionic–electronic conductors are widely used in devices for energy conversion and storage. Grain boundaries in these materials have nanoscale spatial dimensions, which can generate substantial resistance to ionic transport due to dopant segregation. Here, we report the concept of targeted phase formation in a Ce 0.8Gd 0.2O 2₋δ–CoFe 2O 4 composite that serves to enhance the grain boundary ionic conductivity. Using transmission electron microscopy and spectroscopy approaches, we probe the grain boundary charge distribution and chemical environments altered by the phase reaction between the two constituents. The formation of an emergent phase successfully avoids segregation of the Gd dopantmore » and depletion of oxygen vacancies at the Ce 0.8Gd 0.2O 2₋δ–Ce 0.8Gd 0.2O 2₋δ grain boundary. This results in superior grain boundary ionic conductivity as demonstrated by the enhanced oxygen permeation flux. Lastly, this work illustrates the control of mesoscale level transport properties in mixed ionic–electronic conductor composites through processing induced modifications of the grain boundary defect distribution.« less

  18. Enhancing grain boundary ionic conductivity in mixed ionic–electronic conductors

    PubMed Central

    Lin, Ye; Fang, Shumin; Su, Dong; Brinkman, Kyle S; Chen, Fanglin

    2015-01-01

    Mixed ionic–electronic conductors are widely used in devices for energy conversion and storage. Grain boundaries in these materials have nanoscale spatial dimensions, which can generate substantial resistance to ionic transport due to dopant segregation. Here, we report the concept of targeted phase formation in a Ce0.8Gd0.2O2−δ–CoFe2O4 composite that serves to enhance the grain boundary ionic conductivity. Using transmission electron microscopy and spectroscopy approaches, we probe the grain boundary charge distribution and chemical environments altered by the phase reaction between the two constituents. The formation of an emergent phase successfully avoids segregation of the Gd dopant and depletion of oxygen vacancies at the Ce0.8Gd0.2O2−δ–Ce0.8Gd0.2O2−δ grain boundary. This results in superior grain boundary ionic conductivity as demonstrated by the enhanced oxygen permeation flux. This work illustrates the control of mesoscale level transport properties in mixed ionic–electronic conductor composites through processing induced modifications of the grain boundary defect distribution. PMID:25857355

  19. Enhancing grain boundary ionic conductivity in mixed ionic–electronic conductors

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Lin, Ye; Fang, Shumin; Su, Dong

    Mixed ionic–electronic conductors are widely used in devices for energy conversion and storage. Grain boundaries in these materials have nanoscale spatial dimensions, which can generate substantial resistance to ionic transport due to dopant segregation. Here, we report the concept of targeted phase formation in a Ce 0.8Gd 0.2O 2₋δ–CoFe 2O 4 composite that serves to enhance the grain boundary ionic conductivity. Using transmission electron microscopy and spectroscopy approaches, we probe the grain boundary charge distribution and chemical environments altered by the phase reaction between the two constituents. The formation of an emergent phase successfully avoids segregation of the Gd dopantmore » and depletion of oxygen vacancies at the Ce 0.8Gd 0.2O 2₋δ–Ce 0.8Gd 0.2O 2₋δ grain boundary. This results in superior grain boundary ionic conductivity as demonstrated by the enhanced oxygen permeation flux. Lastly, this work illustrates the control of mesoscale level transport properties in mixed ionic–electronic conductor composites through processing induced modifications of the grain boundary defect distribution.« less

  20. Investigation of olivine and orthopyroxene grain boundaries by atom probe tomography

    NASA Astrophysics Data System (ADS)

    Krawczynski, M.; Skemer, P. A.; Bachhav, M.; Dong, Y.; Marquis, E. A.

    2016-12-01

    Accurate chemical analysis at grain boundaries is challenging by traditional microscopic techniques, especially for poor conducting geological samples. Atom probe tomography (APT) is a unique technique that can elucidate chemistry and 3-D distribution of elements within a sample volume at the sub-nanometer length scale. With advances in laser and sample preparation techniques in the last decade, APT is now successfully applied to a wide range of poor conducting materials like metal oxides, ceramics, and biological minerals. In this study, we apply the APT technique to investigate the grain boundary chemistry of orthopyroxene (opx) and olivine. These minerals are the most abundant in the upper mantle and their grain boundaries may be important geochemical reservoirs in Earth. Moreover, physical properties such as grain boundary diffusivity, conductivity, and mobility, are likely influenced by the presence or absence of impurities. Single crystals of opx and olivine grains, separated from a San Carlos xenolith, were deformed at 1 GPa and 1500 K. Plastic deformation promoted dynamic recrystallization, creating new grain boundaries within a chemically homogeneous medium. Needle shaped specimens of opx-opx and olivine-olivine grain boundaries were prepared using standard lift out techniques and a dual beam focused ion beam (FIB). APT analyses were performed in laser mode with laser energy of 50 pJ/pulse, repetition rate of 200 kHz, and detection rate of 1%. A 3-D distribution of elements was reconstructed and 1-D profiles across the grain boundary have been calculated. Fe, Al, and Ca show enrichments at the grain boundaries for both phases, consistent with previous studies that used STEM/EDX or EPMA techniques. Although qualitatively similar, the spatial resolution of the APT method is significantly better than other methods, and our data show that the grain-boundary enrichment of minor elements in both olivine and pyroxene compositions is limited to a region no greater

  1. Pipe and grain boundary diffusion of He in UO 2

    DOE PAGES

    Galvin, C. O.T.; Cooper, M. W. D.; Fossati, P. C. M.; ...

    2016-10-12

    Molecular dynamics simulations have been conducted to study the effects of dislocations and grain boundaries on He diffusion inmore » $$\\text{U}{{\\text{O}}_{2}}$$ . Calculations were carried out for the {100}, {110} and {111} $$\\langle 1\\,1\\,0\\rangle $$ edge dislocations, the screw $$\\langle 1\\,1\\,0\\rangle $$ dislocation and Σ5, Σ13, Σ19 and Σ25 tilt grain boundaries. He diffusivity as a function of distance from the dislocation core and grain boundaries was investigated for the temperature range 2300–3000 K. An enhancement in diffusivity was predicted within 20 Å of the dislocations or grain boundaries. Further investigation showed that He diffusion in the edge dislocations follows anisotropic behaviour along the dislocation core, suggesting that pipe diffusion occurs. Here, an Arrhenius plot of He diffusivity against the inverse of temperature was also presented and the activation energy calculated for each structure, as a function of distance from the dislocation or grain boundary.« less

  2. Pipe and grain boundary diffusion of He in UO 2

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Galvin, C. O.T.; Cooper, M. W. D.; Fossati, P. C. M.

    Molecular dynamics simulations have been conducted to study the effects of dislocations and grain boundaries on He diffusion inmore » $$\\text{U}{{\\text{O}}_{2}}$$ . Calculations were carried out for the {100}, {110} and {111} $$\\langle 1\\,1\\,0\\rangle $$ edge dislocations, the screw $$\\langle 1\\,1\\,0\\rangle $$ dislocation and Σ5, Σ13, Σ19 and Σ25 tilt grain boundaries. He diffusivity as a function of distance from the dislocation core and grain boundaries was investigated for the temperature range 2300–3000 K. An enhancement in diffusivity was predicted within 20 Å of the dislocations or grain boundaries. Further investigation showed that He diffusion in the edge dislocations follows anisotropic behaviour along the dislocation core, suggesting that pipe diffusion occurs. Here, an Arrhenius plot of He diffusivity against the inverse of temperature was also presented and the activation energy calculated for each structure, as a function of distance from the dislocation or grain boundary.« less

  3. Atom probe study of grain boundary segregation in technically pure molybdenum

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Babinsky, K., E-mail: katharina.babinsky@stud.unileoben.ac.at; Weidow, J., E-mail: jonathan.weidow@chalmers.se; Knabl, W., E-mail: wolfram.knabl@plansee.com

    2014-01-15

    Molybdenum, a metal with excellent physical, chemical and high-temperature properties, is an interesting material for applications in lighting-technology, high performance electronics, high temperature furnace construction and coating technology. However, its applicability as a structural material is limited because of the poor oxidation resistance at high temperatures and a brittle-to-ductile transition around room temperature, which is influenced by the grain size and the content of interstitial impurities at the grain boundaries. Due to the progress of the powder metallurgical production during the last decades, the amount of impurities in the current quality of molybdenum has become so small that surface sensitivemore » techniques are not applicable anymore. Therefore, the atom probe, which allows the detection of small amounts of impurities as well as their location, seems to be a more suitable technique. However, a site-specific specimen preparation procedure for grain boundaries in refractory metals with a dual focused ion beam/scanning electron microscope is still required. The present investigation describes the development and successful application of such a site-specific preparation technique for grain boundaries in molybdenum, which is significantly improved by a combination with transmission electron microscopy. This complimentary technique helps to improve the visibility of grain boundaries during the last preparation steps and to evidence the presence of grain and subgrain boundaries without segregants in atom probe specimens. Furthermore, in industrially processed and recrystallized molybdenum sheets grain boundary segregation of oxygen, nitrogen and potassium is successfully detected close to segregated regions which are believed to be former sinter pores. - Highlights: • First study of grain boundary segregation in molybdenum by atom probe • Site-specific preparation technique by FIB and TEM successfully developed • Grain boundary

  4. Grain boundary character distribution in nanocrystalline metals produced by different processing routes

    DOE PAGES

    Bober, David B.; Kumar, Mukal; Rupert, Timothy J.; ...

    2015-12-28

    Nanocrystalline materials are defined by their fine grain size, but details of the grain boundary character distribution should also be important. Grain boundary character distributions are reported for ball-milled, sputter-deposited, and electrodeposited Ni and Ni-based alloys, all with average grain sizes of ~20 nm, to study the influence of processing route. The two deposited materials had nearly identical grain boundary character distributions, both marked by a Σ3 length percentage of 23 to 25 pct. In contrast, the ball-milled material had only 3 pct Σ3-type grain boundaries and a large fraction of low-angle boundaries (16 pct), with the remainder being predominantlymore » random high angle (73 pct). Furthermore, these grain boundary character measurements are connected to the physical events that control their respective processing routes. Consequences for material properties are also discussed with a focus on nanocrystalline corrosion. As a whole, the results presented here show that grain boundary character distribution, which has often been overlooked in nanocrystalline metals, can vary significantly and influence material properties in profound ways.« less

  5. Plate-tectonic boundary formation by grain-damage and pinning

    NASA Astrophysics Data System (ADS)

    Bercovici, David

    2015-04-01

    Shear weakening in the lithosphere is an essential ingredient for understanding how and why plate tectonics is generated from mantle convection on terrestrial planets. I present continued work on a theoretical model for lithospheric shear-localization and plate generation through damage, grain evolution and Zener pinning in two-phase (polycrystalline) lithospheric rocks. Grain size evolves through the competition between coarsening, which drives grain-growth, with damage, which drives grain reduction. The interface between phases controls Zener pinning, which impedes grain growth. Damage to the interface enhances the Zener pinning effect, which then reduces grain-size, forcing the rheology into the grain-size-dependent diffusion creep regime. This process thus allows damage and rheological weakening to co-exist, providing a necessary shear-localizing feedback. Moreover, because pinning inhibits grain-growth it promotes shear-zone longevity and plate-boundary inheritance. This theory has been applied recently to the emergence of plate tectonics in the Archean by transient subduction and accumulation of plate boundaries over 1Gyr, as well as to rapid slab detachment and abrupt tectonic changes. New work explores the saturation of interface damage at low interface curvature (e.g., because it is associated with larger grains that take up more of the damage, and/or because interface area is reduced). This effect allows three possible equilibrium grain-sizes for a given stress; a small-grain-size high-shear state in diffusion creep, a large grain-size low shear state in dislocation creep, and an intermediate state (often near the deformation map phase-boundary). The low and high grain-size states are stable, while the intermediate one is unstable. This implies that a material deformed at a given stress can acquire two stable deformation regimes, a low- and high- shear state; these are indicative of plate-like flows, i.e, the coexistence of both slowly deforming plates

  6. Grain Boundary Sliding in Deforming Wehrlite: Rheology and Microstructure

    NASA Astrophysics Data System (ADS)

    Zhao, N.; Hirth, G.; Cooper, R. F.; Kruckenberg, S. C.

    2016-12-01

    Elastic anisotropy of Earth's upper mantle used to be attributed exclusively to dislocation creep. However, recent experimental results suggest that crystallographic preferred orientation (CPO) in olivine, which contributes to elastic anisotropy, could also form during grain boundary sliding [e.g., 1-3]. Nevertheless, the fundamental problem of how CPO forms during grain boundary sliding is not fully understood. Our current efforts examine the grain-size-sensitive flow of wehrlite, to characterize the influence of the second phase (clinopyroxene) both on olivine CPO formation as well as the propensity of grain boundary sliding and accumulated strain to effect solid-state phase separation (i.e., metamorphic layering). Creep tests on fine-grain-size (2-5 µm) olivine and clinopyroxene aggregates (T =1100-1200ºC; P = 1.5 GPa; γ=3-7) have been conducted. These reveal strong type-B fabric for olivine. Characterization of effects of grain size, temperature and applied strain rate reveal the grain size dependence, stress exponent and activation energy of the flow kinetics of wehrlite. The stress exponent, which is similar to stress exponent for harzburgite reported by Sundberg & Cooper [1], and grain-size dependence suggest that the dominant deformation mechanism in our experiments may be grain boundary sliding. A large stress drop in early segments of experiments suggest an evolution of microstructure. The Fourier transform of backscatter images demonstrates that there exists a direction of foliation, defined by Ol-Cpx heterophase boundaries, which may be the key to understand the development of CPO formation. [1] Sundberg, M. & Cooper, R. F., J. Geophys. Res., 2008. [2] Miyazaki, T., Sueyoshi, K., and Hiraga, T., Nature, 2013. [3] Tielke, J. A., L. N. Hansen, M. Tasaka, C. Meyers, M. E. Zimmerman, and D. L. Kohlstedt, J. Geophys. Res., 2016.

  7. Ferromagnetic behaviour of ZnO: the role of grain boundaries

    PubMed Central

    Protasova, Svetlana G; Mazilkin, Andrei A; Goering, Eberhard; Schütz, Gisela; Straumal, Petr B; Baretzky, Brigitte

    2016-01-01

    The possibility to attain ferromagnetic properties in transparent semiconductor oxides such as ZnO is very promising for future spintronic applications. We demonstrate in this review that ferromagnetism is not an intrinsic property of the ZnO crystalline lattice but is that of ZnO/ZnO grain boundaries. If a ZnO polycrystal contains enough grain boundaries, it can transform into the ferromagnetic state even without doping with “magnetic atoms” such as Mn, Co, Fe or Ni. However, such doping facilitates the appearance of ferromagnetism in ZnO. It increases the saturation magnetisation and decreases the critical amount of grain boundaries needed for FM. A drastic increase of the total solubility of dopants in ZnO with decreasing grain size has been also observed. It is explained by the multilayer grain boundary segregation. PMID:28144542

  8. Grain-boundary unzipping by oxidation in polycrystalline graphene

    NASA Astrophysics Data System (ADS)

    Alexandre, Simone; Lucio, Aline; Nunes, Ricardo

    2011-03-01

    The need for large-scale production of graphene will inevitably lead to synthesis of the polycrystalline material [1,2]. Understanding the chemical, mechanical, and electronic properties of grain boundaries in graphene polycrystals will be crucial for the development of graphene-based electronics. Oxidation of this material has been suggested to lead to graphene ribbons, by the oxygen-driven unzipping mechanism. A cooperative-strain mechanism, based on the formation of epoxy groups along lines of parallel bonds in the hexagons of graphene's honeycomb lattice, was proposed to explain the unzipping effect in bulk graphene In this work we employ ab initio calculations to study the oxidation of polycrystalline graphene by chemisorption of oxygen at the grain boundaries. Our results indicate that oxygen tends to segregate at the boundaries, and that the unzipping mechanism is also operative along the grain boundaries, despite the lack of the parallel bonds due to the presence of fivefold and sevenfold carbon rings along the boundary core. We acknowledge support from the Brazilian agencies: CNPq, Fapemig, and INCT-Materiais de Carbono.

  9. Impurity effects on the grain boundary cohesion in copper

    NASA Astrophysics Data System (ADS)

    Li, Yunguo; Korzhavyi, Pavel A.; Sandström, Rolf; Lilja, Christina

    2017-12-01

    Segregated impurities at grain boundaries can dramatically change the mechanical behavior of metals, while the mechanism is still obscure in some cases. Here, we suggest a unified approach to investigate segregation and its effects on the mechanical properties of polycrystalline alloys using the example of 3 s p impurities (Mg, Al, Si, P, or S) at a special type Σ 5 (310 )[001 ] tilt grain boundary in Cu. We show that for these impurities segregating to the grain boundary, the strain contribution to the work of grain boundary decohesion is small and that the chemical contribution correlates with the electronegativity difference between Cu and the impurity. The strain contribution to the work of dislocation emission is calculated to be negative, while the chemical contribution is calculated to be always positive. Both the strain and chemical contributions to the work of dislocation emission generally become weaker with the increasing electronegativity from Mg to S. By combining these contributions together, we find, in agreement with experimental observations, that a strong segregation of S can reduce the work of grain boundary separation below the work of dislocation emission, thus embrittling Cu, while such an embrittlement cannot be produced by a P segregation because it lowers the energy barrier for dislocation emission relatively more than for work separation.

  10. The Effect of 24c-site (A) Cation Substitution on the Tetragonal-Cubic Phase Transition in Li7-xLa3-xAxZr2O12 Garnet-Based Ceramic Electrolyte

    DTIC Science & Technology

    2012-12-27

    Another super-valent substitution scheme involves either Nb (5þ) or Ta (5þ) on the 16a site ( Zr 4þ), that reduces the Li content and/or increases Li...substitution for Zr are as follows [20,22,23]: Ta$ Zr ¼ V0Li (3) Nb $ Zr ¼ V0Li (4) Likewise, super-valent substitution on the 24c (La 3þ) is...Substitution of La with Ce stabilizes the cubic LLZO garnet phase. < CeO2 precipitation at grain boundaries increases grain boundary resistance . < Super

  11. First-principles study of the effect of phosphorus on nickel grain boundary

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Liu, Wenguan; Ren, Cuilan; Han, Han, E-mail: hanhan@sinap.ac.cn, E-mail: xuhongjie@sinap.ac.cn

    2014-01-28

    Based on first-principles quantum-mechanical calculations, the impurity-dopant effects of phosphorus on Σ5(012) symmetrical tilt grain boundary in nickel have been studied. The calculated binding energy suggests that phosphorus has a strong tendency to segregate to the grain boundary. Phosphorus forms strong and covalent-like bonding with nickel, which is beneficial to the grain boundary cohesion. However, a too high phosphorus content can result in a thin and fragile zone in the grain boundary, due to the repulsion between phosphorus atoms. As the concentration of phosphorus increases, the strength of the grain boundary increases first and then decreases. Obviously, there exists anmore » optimum concentration for phosphorus segregation, which is consistent with observed segregation behaviors of phosphorus in the grain boundary of nickel. This work is very helpful to understand the comprehensive effects of phosphorus.« less

  12. Effects of Sm addition on electromagnetic interference shielding property of Mg-Zn-Zr alloys

    NASA Astrophysics Data System (ADS)

    Yang, Chubin; Pan, Fusheng; Chen, Xianhua; Luo, Ning

    2017-06-01

    The electromagnetic interference (EMI) shielding of Sm-containing magnesium alloys in the 30-1500 MHz testing frequency range was investigated by coaxial cable method. The results demonstrated that Mg-3Zn alloys displayed the best electromagnetic shielding property. When 0.5 wt% of Zr was added for crystal grain refinement, the shielding effectiveness (SE) was apparently reduced. The addition of the rare earth element Sm in ZK magnesium alloys can improve the electromagnetic interference shielding of magnesium alloys. The main reason for the differences in electromagnetic interference shielding of magnesium alloys was the change in conductivity. The addition of Zr in Mg-Zn alloys can refine the grains and consequently improve the grain boundary area significantly. Therefore, the number of irregularly arranged atoms at the grain boundaries increased, decreasing the conductivity of magnesium alloys and leading to a decrease in the electromagnetic interference shielding. Following the Sm addition, the Mg-Zn-Sm phase was precipitated at the grain boundaries and in cores. The precipitation of Sm-containing rare earth phases could consume the solid-soluted Zn atoms within the Mg, resulting in an increase in electrical conductivity and electromagnetic interference shielding improvement.

  13. Evidence of van Hove singularities in ordered grain boundaries of graphene.

    PubMed

    Ma, Chuanxu; Sun, Haifeng; Zhao, Yeliang; Li, Bin; Li, Qunxiang; Zhao, Aidi; Wang, Xiaoping; Luo, Yi; Yang, Jinlong; Wang, Bing; Hou, J G

    2014-06-06

    It has long been under debate whether the electron transport performance of graphene could be enhanced by the possible occurrence of van Hove singularities in grain boundaries. Here, we provide direct experimental evidence to confirm the existence of van Hove singularity states close to the Fermi energy in certain ordered grain boundaries using scanning tunneling microscopy. The intrinsic atomic and electronic structures of two ordered grain boundaries, one with alternative pentagon and heptagon rings and the other with alternative pentagon pair and octagon rings, are determined. It is firmly verified that the carrier concentration and, thus, the conductance around ordered grain boundaries can be significantly enhanced by the van Hove singularity states. This finding strongly suggests that a graphene nanoribbon with a properly embedded ordered grain boundary can be a promising structure to improve the performance of graphene-based electronic devices.

  14. Detection of expansion at large angle grain boundaries using electron diffraction

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Balluffi, R.W.; Bristowe, P.D.

    1984-02-01

    Lamarre and Sass (LS) (Scripta Metall. 17: 1141(1983)) observed a grain boundary electron diffraction effect from a large angle twist boundary which they claim can be used to obtain the volume expansion at the grain boundary in a direction normal to it. This paper considers the case where the intensity from the grain boundary region, is close to lattice reflections on the same element of the boundary diffraction lattice. Analysis of this complex problem show that the simplified model of LS is misleading in this case. (DLC)

  15. Hydrogen segregation to inclined Σ3 < 110 >twin grain boundaries in nickel

    DOE PAGES

    O’Brien, Christopher J.; Foiles, Stephen M.

    2016-08-04

    Low-mobility twin grain boundaries dominate the microstructure of grain boundary-engineered materials and are critical to understanding their plastic deformation behaviour. The presence of solutes, such as hydrogen, has a profound effect on the thermodynamic stability of the grain boundaries. This work examines the case of a Σ3 grain boundary at inclinations from 0° ≤ Φ ≤ 90°. The angle Φ corresponds to the rotation of the Σ3 (1 1 1) < 1 1 0 > (coherent) into the Σ3 (1 1 2) < 1 1 0 > (lateral) twin boundary. To this end, atomistic models of inclined grain boundaries, utilisingmore » empirical potentials, are used to elucidate the finite-temperature boundary structure while grand canonical Monte Carlo models are applied to determine the degree of hydrogen segregation. In order to understand the boundary structure and segregation behaviour of hydrogen, the structural unit description of inclined twin grain boundaries is found to provide insight into explaining the observed variation of excess enthalpy and excess hydrogen concentration on inclination angle, but the explanatory power is limited by how the enthalpy of segregation is affected by hydrogen concentration. At higher concentrations, the grain boundaries undergo a defaceting transition. In order to develop a more complete mesoscale model of the interfacial behaviour, an analytical model of boundary energy and hydrogen segregation that relies on modelling the boundary as arrays of discrete 1/3 < 1 1 1 > disconnections is constructed. Lastly, the complex interaction of boundary reconstruction and concentration-dependent segregation behaviour exhibited by inclined twin grain boundaries limits the range of applicability of such an analytical model and illustrates the fundamental limitations for a structural unit model description of segregation in lower stacking fault energy materials.« less

  16. Diffusive Fractionation of Lithium Isotopes in Olivine Grain Boundaries

    NASA Astrophysics Data System (ADS)

    Homolova, V.; Watson, E. B.

    2012-12-01

    Diffusive fractionation of isotopes has been documented in silicate melts, aqueous fluids, and single crystals. In polycrystalline rocks, the meeting place of two grains, or grain boundaries, may also be a site of diffusive fractionation of isotopes. We have undertaken an experimental and modeling approach to investigate diffusive fractionation of lithium (Li) isotopes by grain boundary diffusion. The experimental procedure consists of packing a Ni metal capsule with predominantly ground San Carlos olivine and subjecting the capsule to 1100C and 1GPa for two days in a piston cylinder apparatus to create a nominally dry, 'dunite rock'. After this synthesis step, the capsule is sectioned and polished. One of the polished faces of the 'dunite rock' is then juxtaposed to a source material of spodumene and this diffusion couple is subject to the same experimental conditions as the synthesis step. Li abundances and isotopic profiles (ratios of count rates) were analyzed using LA-ICP-MS. Li concentrations linearly decrease away from the source from 550ppm to the average concentration of the starting olivine (2.5ppm). As a function of distance from the source, the 7Li/6Li ratio decreases to a minimum before increasing to the background ratio of the 'dunite rock'. The 7Li/6Li ratio minimum coincides with the lowest Li concentrations above average 'dunite rock' abundances. The initial decrease in the 7Li/6Li ratio is similar to that seen in other studies of diffusive fractionation of isotopes and is thought to be caused by the higher diffusivity (D) of the lighter isotope relative to the heavier isotope. The relationship between D and mass (m) is given by (D1/D2) =(m2/m1)^β, where β is an empirical fractionation factor; 1 and 2 denote the lighter and heavier isotope, respectively. A fit to the Li isotopic data reveals an effective DLi of ~1.2x10^-12 m/s^2 and a β of 0.1. Numerical modelling was utilized to elucidate the relationship between diffusive fractionation

  17. The dependence of carbide morphology on grain boundary character in the highly twinned Alloy 690

    NASA Astrophysics Data System (ADS)

    Li, Hui; Xia, Shuang; Zhou, Bangxin; Chen, Wenjue; Hu, Changliang

    2010-04-01

    The dependence of morphology of grain boundary carbides on grain boundary character in Alloy 690 (Ni-30Cr-10Fe, mass fraction, %) with high fraction of low Σ coincidence site lattice (CSL) grain boundaries was investigated by scanning electron microscopy (SEM) and transmission electron microscopy (TEM). Some of the surface grains were removed by means of deep etching. It was observed that carbides grow dendritically at grain boundaries. The carbide bars observed near incoherent twin boundaries and twin related Σ9 grain boundaries are actually secondary dendrites of the carbides on these boundaries. Higher order dendrites could be observed on random grain boundaries, however, no bar-like dendrites were observed near Σ27 grain boundaries and random grain boundaries. The morphology difference of carbides precipitated at grain boundaries with different characters is discussed based on the experimental results in this paper.

  18. Grain boundary microstructure, chemistry, and IGSCC in Alloy 600 and Alloy 690

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Norring, K.; Stiller, K.; Nilsson, J.O.

    1992-12-31

    The resistance to intergranular stress corrosion cracking of six different Alloy 600 and Alloy 690 steam generator tubes has been investigated. The composition of the materials at grain boundaries has been investigated using analytical transmission electron microscopy and atom probe field ion microscopy techniques. The depletion of chromium at the grain boundaries has been related to the type of grain boundary precipitates. Segregation of carbon and boron to the grain boundaries has been observed and quantified.

  19. Microstructure evolution in the fusion zone of laser-welded Mg–Gd–Y–Zr alloy during solution and aging treatment

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Wang, Lyuyuan

    The microstructure evolution in the fusion zone of laser-welded Mg-Gd-Y-Zr alloy during solution and aging treatment is investigated. The morphology of the Mg{sub 24}(Gd,Y){sub 5} in the divorced eutectic at the grain boundary transforms from a continuous network to disconnected and fragmentized islands and then to spheroidal particles before complete dissolution during the solution treatment at 430 °C. During the subsequent aging treatment at 225 °C, the precipitation sequence in the fusion zone follows the order of supersaturated solid solution (SSSS) → βʺ(D0{sub 19}) → βʹ(cbco) → β{sub 1}(fcc) → β(fcc). High-density precipitates are present at the original grain boundariesmore » of the fusion zone from the welded structure but there are less precipitates in the interior of the original grains. The grain growth during the solution treatment at 430 °C comprises the slowly increasing stage, rapidly increasing stage, and stable stage. The network-distributed Mg{sub 24}(Gd,Y){sub 5} impedes migration of the grain boundaries, restricts grain growth in the first slowly increasing stage, and segregation of zirconium near the grain boundaries also affects migration of the grain boundaries. - Highlights: •Different quantities of precipitates are present at different location of grain. •The network-distributed Mg{sub 24}(Gd,Y){sub 5} restricts grain growth. •Segregation of Zr affects migration of grain boundaries.« less

  20. Effects of Zr Addition on Strengthening Mechanisms of Al-Alloyed High-Cr ODS Steels.

    PubMed

    Ren, Jian; Yu, Liming; Liu, Yongchang; Liu, Chenxi; Li, Huijun; Wu, Jiefeng

    2018-01-12

    Oxide dispersion strengthened (ODS) steels with different contents of zirconium (denoted as 16Cr ODS, 16Cr-0.3Zr ODS and 16Cr-0.6Zr ODS) were fabricated to investigate the effects of Zr on strengthening mechanism of Al-alloyed 16Cr ODS steel. Electron backscatter diffraction (EBSD) results show that the mean grain size of ODS steels could be decreased by Zr addition. Transmission electron microscope (TEM) results indicate that Zr addition could increase the number density but decrease the mean diameter and inter-particle spacing of oxide particles. Furthermore, it is also found that in addition to Y-Al-O nanoparticles, Y-Zr-O oxides with finer size were observed in 16Cr-0.3Zr ODS and 16Cr-0.6Zr ODS steels. These changes in microstructure significantly increase the yield strength (YS) and ultimate tensile strength (UTS) of ODS steels through mechanisms of grain boundary strengthening and dispersion strengthening.

  1. Effects of Zr Addition on Strengthening Mechanisms of Al-Alloyed High-Cr ODS Steels

    PubMed Central

    Ren, Jian; Yu, Liming; Liu, Yongchang; Liu, Chenxi; Li, Huijun; Wu, Jiefeng

    2018-01-01

    Oxide dispersion strengthened (ODS) steels with different contents of zirconium (denoted as 16Cr ODS, 16Cr-0.3Zr ODS and 16Cr-0.6Zr ODS) were fabricated to investigate the effects of Zr on strengthening mechanism of Al-alloyed 16Cr ODS steel. Electron backscatter diffraction (EBSD) results show that the mean grain size of ODS steels could be decreased by Zr addition. Transmission electron microscope (TEM) results indicate that Zr addition could increase the number density but decrease the mean diameter and inter-particle spacing of oxide particles. Furthermore, it is also found that in addition to Y-Al-O nanoparticles, Y-Zr-O oxides with finer size were observed in 16Cr-0.3Zr ODS and 16Cr-0.6Zr ODS steels. These changes in microstructure significantly increase the yield strength (YS) and ultimate tensile strength (UTS) of ODS steels through mechanisms of grain boundary strengthening and dispersion strengthening. PMID:29329260

  2. Influence of SiC grain boundary character on fission product transport in irradiated TRISO fuel

    NASA Astrophysics Data System (ADS)

    Lillo, T. M.; van Rooyen, I. J.

    2016-05-01

    In this study, the fission product precipitates at silicon carbide grain boundaries from an irradiated TRISO particle were identified and correlated with the associated grain boundary characteristics. Precession electron diffraction in the transmission electron microscope provided the crystallographic information needed to identify grain boundary misorientation and boundary type (i.e., low angle, random high angle or coincident site lattice (CSL)-related). The silicon carbide layer was found to be composed mainly of twin boundaries and small fractions of random high angle and low angle grain boundaries. Most fission products were found at random, high-angle grain boundaries, with small fractions at low-angle and CSL-related grain boundaries. Palladium (Pd) was found at all types of grain boundaries while Pd-uranium and Pd-silver precipitates were only associated with CSL-related and random, high-angle grain boundaries. Precipitates containing only Ag were found only at random, high-angle grain boundaries, but not at low angle or CSL-related grain boundaries.

  3. Grain boundary engineering for control of tellurium diffusion in GH3535 alloy

    NASA Astrophysics Data System (ADS)

    Fu, Cai-Tao; Yinling, Wang; Chu, Xiang-Wei; Jiang, Li; Zhang, Wen-Zhu; Bai, Qin; Xia, Shuang; Leng, Bin; Li, Zhi-Jun; Ye, Xiang-Xi; Liu, Fang

    2017-12-01

    The effect of grain boundary engineering (GBE) on the Te diffusion along the surface grain boundaries was investigated in GH3535 alloy. It can be found that GBE treatment increases obviously the fraction of low-Σ coincidence site lattice (CSL) boundaries, especially the Σ3 ones, and introduces the large-size grain clusters. When the as-received (AR) and GBE-treated (GBET) specimens were exposed to Te vapor, only Σ3 boundaries were found to be resistant to Te diffusion. From the cross section and the surface, the fewer Te-attacked grain boundaries and the thinner corrosion layer can be observed in the GBET sample. The improvement of resistance to Te diffusion in the GBET sample can be attributed to the large size grain-clusters associated with high proportion of the Σ3n boundaries.

  4. Local texture and grain boundary misorientations in high H(C) oxide superconductors

    NASA Astrophysics Data System (ADS)

    Kroeger, D. M.; Goyal, A.; Specht, E. D.; Tkaczyk, J. E.; Sutliff, J.; Deluca, J. A.; Wang, Z. L.; Riley, G. N., Jr.

    The orientations of hundreds of contiguous grains in high J(C) TlBa2Ca2Cu3O(x) deposits and (Bi, Pb)2 Sr2Ca2Cu3O(y) powder-in-tube tapes have been determined from electron back scatter diffraction patterns (EBSP). The misorientation angles and axes of rotation (angle/axis pairs) for grain boundaries connecting these grains were calculated. For both materials the population of low angle boundaries was found to be much larger than expected from calculations based on the macroscopic texture. The TlBa2Ca2Cu3O(x) deposits exhibit pronounced local texture which has been defined by EBSP and x-ray diffraction. Locally grains show significant in-plane (a-axis) alignment even though macroscopically a-axes are random, indicating the presence of colonies of grains with similar a-axis orientations. In (Bi, Pb)2 Sr2Ca2Cu3O(x) tapes no local texture was observed. In both materials the existence of connected networks of small angle grain boundaries can be inferred. Coincident site lattice (CSL) grain boundaries are also present in higher than expected numbers. Grain boundary energy thus appears to play a significant role in enhancing the population of potentially strongly-linked boundaries. We propose that long range strongly-linked conduction occurs through a percolative network small angle (and perhaps CSL) grain boundaries.

  5. Grain-boundary free energy in an assembly of elastic disks.

    PubMed

    Lusk, Mark T; Beale, Paul D

    2004-02-01

    Grain-boundary free energy is estimated as a function of misoriention for symmetric tilt boundaries in an assembly of nearly hard disks. Fluctuating cell theory is used to accomplish this since the most common techniques for calculating interfacial free energy cannot be applied to such assemblies. The results are analogous to those obtained using a Leonard-Jones potential, but in this case the interfacial energy is dominated by an entropic contribution. Disk assemblies colorized with free and specific volume elucidate differences between these two characteristics of boundary structure. Profiles are also provided of the Helmholtz and Gibbs free energies as a function of distance from the grain boundaries. Low angle grain boundaries are shown to follow the classical relationship between dislocation orientation/spacing and misorientation angle.

  6. Atomic scale study of grain boundary segregation before carbide nucleation in Ni-Cr-Fe Alloys

    NASA Astrophysics Data System (ADS)

    Li, Hui; Xia, Shuang; Liu, Wenqing; Liu, Tingguang; Zhou, Bangxin

    2013-08-01

    Three dimensional chemical information concerning grain boundary segregation before carbide nucleation was characterized by atom probe tomography in two Ni-Cr-Fe alloys which were aged at 500 °C for 0.5 h after homogenizing treatment. B, C and Si atoms segregation at grain boundary in Alloy 690 was observed. B, C, N and P atoms segregation at grain boundary in 304 austenitic stainless steel was observed. C atoms co-segregation with Cr atoms at the grain boundaries both in Alloy 690 and 304 austenitic stainless steel was found, and its effect on the carbide nucleation was discussed. The amount of each segregated element at grain boundaries in the two Ni-Cr-Fe alloys were analyzed quantitatively. Comparison of the grain boundary segregation features of the two Ni-Cr-Fe alloys were carried out based on the experimental results. The impurity and solute atoms segregate inhomogeneously in the same grain boundary both in 304 SS and Alloy 690. The grain boundary segregation tendencies (Sav) are B (11.8 ± 1.4) > P (5.4 ± 1.4) > N (4.7 ± 0.3) > C (3.7 ± 0.4) in 304 SS, and B (6.9 ± 0.9) > C (6.7 ± 0.4) > Si (1.5 ± 0.2) in Alloy 690. Cr atoms may co-segregate with C atoms at grain boundaries before carbide nucleation at the grain boundaries both in 304 SS and Alloy 690. Ni atoms generally deplete at grain boundary both in 304 SS and Alloy 690. The literature shows that the Ni atoms may co-segregate with P atoms at grain boundaries [28], but the P atoms segregation do not leads to Ni segregation in the current study. In the current study, Fe atoms may segregate or deplete at grain boundary in Alloy 690. But Fe atoms generally deplete at grain boundary in 304 SS. B atoms have the strongest grain boundary segregation tendency both in 304 SS and Alloy 690. The grain boundary segregation tendency and Gibbs free energy of B in 304 SS is higher than in Alloy 690. C atoms are easy to segregate at grain boundaries both in 304 SS and Alloy 690. The grain boundary segregation

  7. Nonlinear Dynamics of Vortices in Different Types of Grain Boundaries

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Sheikhzada, Ahmad

    As a major component of linear particle accelerators, superconducting radio-frequency (SRF) resonator cavities are required to operate with lowest energy dissipation and highest accelerating gradient. SRF cavities are made of polycrystalline materials in which grain boundaries can limit maximum RF currents and produce additional power dissipation sources due to local penetration of Josephson vortices. The essential physics of vortex penetration and mechanisms of dissipation of vortices driven by strong RF currents along networks of grain boundaries and their contribution to the residual surface resistance have not been well understood. To evaluate how GBs can limit the performance of SRF materials,more » particularly Nb and Nb3Sn, we performed extensive numerical simulations of nonlinear dynamics of Josephson vortices in grain boundaries under strong dc and RF fields. The RF power due to penetration of vortices both in weakly-coupled and strongly-coupled grain boundaries was calculated as functions of the RF field and frequency. The result of this calculation manifested a quadratic dependence of power to field amplitude at strong RF currents, an illustration of resistive behavior of grain boundaries. Our calculations also showed that the surface resistance is a complicated function of field controlled by penetration and annihilation of vortices and antivortices in strong RF fields which ultimately saturates to normal resistivity of grain boundary. We found that Cherenkov radiation of rapidly moving vortices in grain boundaries can produce a new instability causing generation of expanding vortex-antivortex pair which ultimately drives the entire GB in a resistive state. This effect is more pronounced in polycrystalline thin film and multilayer coating structures in which it can cause significant increase in power dissipation and results in hysteresis effects in I-V characteristics, particularly at low temperatures.« less

  8. Influence of SiC grain boundary character on fission product transport in irradiated TRISO fuel

    DOE PAGES

    Lillo, T. M.; Rooyen, I. J.

    2016-02-26

    The relationship between grain boundary character and fission product migration is identified as an important knowledge gap in order to advance the understanding of fission product release from TRISO fuel particles. Precession electron diffraction (PED), a TEM-based technique, was used in this study to quickly and efficiently provide the crystallographic information needed to identify grain boundary misorientation, grain boundary type (low or high angle) and whether the boundary is coincident site lattice (CSL) – related, in irradiated SiC. Analysis of PED data showed the grain structure of the SiC layer in an irradiated TRISO fuel particle from the AGR-1 experimentmore » to be composed mainly of twin boundaries with a small fraction of low angle grain boundaries (<10%). In general, fission products favor precipitation on random, high angle grain boundaries but can precipitate out on low angle and CSL-related grain boundaries to a limited degree. Pd is capable of precipitating out on all types of grain boundaries but most prominently on random, high angle grain boundaries. Pd-U and Pd-Ag precipitates were found on CSL-related as well as random high angle grain boundaries but not on low angle grain boundaries. In contrast, precipitates containing only Ag were found only on random, high angle grain boundaries but not on either low angle or CSL-related grain boundaries.« less

  9. Influence of SiC grain boundary character on fission product transport in irradiated TRISO fuel

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Lillo, T. M.; Rooyen, I. J.

    The relationship between grain boundary character and fission product migration is identified as an important knowledge gap in order to advance the understanding of fission product release from TRISO fuel particles. Precession electron diffraction (PED), a TEM-based technique, was used in this study to quickly and efficiently provide the crystallographic information needed to identify grain boundary misorientation, grain boundary type (low or high angle) and whether the boundary is coincident site lattice (CSL) – related, in irradiated SiC. Analysis of PED data showed the grain structure of the SiC layer in an irradiated TRISO fuel particle from the AGR-1 experimentmore » to be composed mainly of twin boundaries with a small fraction of low angle grain boundaries (<10%). In general, fission products favor precipitation on random, high angle grain boundaries but can precipitate out on low angle and CSL-related grain boundaries to a limited degree. Pd is capable of precipitating out on all types of grain boundaries but most prominently on random, high angle grain boundaries. Pd-U and Pd-Ag precipitates were found on CSL-related as well as random high angle grain boundaries but not on low angle grain boundaries. In contrast, precipitates containing only Ag were found only on random, high angle grain boundaries but not on either low angle or CSL-related grain boundaries.« less

  10. The Role of Grain Orientation and Grain Boundary Characteristics in the Mechanical Twinning Formation in a High Manganese Twinning-Induced Plasticity Steel

    NASA Astrophysics Data System (ADS)

    Shterner, Vadim; Timokhina, Ilana B.; Rollett, Anthony D.; Beladi, Hossein

    2018-04-01

    In the current study, the dependence of mechanical twinning on grain orientation and grain boundary characteristics was investigated using quasi in-situ tensile testing. The grains of three main orientations (i.e., <111>, <110>, and <100> parallel to the tensile axis (TA)) and certain characteristics of grain boundaries (i.e., the misorientation angle and the inclination angle between the grain boundary plane normal and the TA) were examined. Among the different orientations, <111> and <100> were the most and the least favored orientations for the formation of mechanical twins, respectively. The <110> orientation was intermediate for twinning. The annealing twin boundaries appeared to be the most favorable grain boundaries for the nucleation of mechanical twinning. No dependence was found for the inclination angle of annealing twin boundaries, but the orientation of grains on either side of the annealing twin boundary exhibited a pronounced effect on the propensity for mechanical twinning. Annealing twin boundaries adjacent to high Taylor factor grains exhibited a pronounced tendency for twinning regardless of their inclination angle. In general, grain orientation has a significant influence on twinning on a specific grain boundary.

  11. Transport properties of olivine grain boundaries from electrical conductivity experiments

    NASA Astrophysics Data System (ADS)

    Pommier, Anne; Kohlstedt, David L.; Hansen, Lars N.; Mackwell, Stephen; Tasaka, Miki; Heidelbach, Florian; Leinenweber, Kurt

    2018-05-01

    Grain boundary processes contribute significantly to electronic and ionic transports in materials within Earth's interior. We report a novel experimental study of grain boundary conductivity in highly strained olivine aggregates that demonstrates the importance of misorientation angle between adjacent grains on aggregate transport properties. We performed electrical conductivity measurements of melt-free polycrystalline olivine (Fo90) samples that had been previously deformed at 1200 °C and 0.3 GPa to shear strains up to γ = 7.3. The electrical conductivity and anisotropy were measured at 2.8 GPa over the temperature range 700-1400 °C. We observed that (1) the electrical conductivity of samples with a small grain size (3-6 µm) and strong crystallographic preferred orientation produced by dynamic recrystallization during large-strain shear deformation is a factor of 10 or more larger than that measured on coarse-grained samples, (2) the sample deformed to the highest strain is the most conductive even though it does not have the smallest grain size, and (3) conductivity is up to a factor of 4 larger in the direction of shear than normal to the shear plane. Based on these results combined with electrical conductivity data for coarse-grained, polycrystalline olivine and for single crystals, we propose that the electrical conductivity of our fine-grained samples is dominated by grain boundary paths. In addition, the electrical anisotropy results from preferential alignment of higher-conductivity grain boundaries associated with the development of a strong crystallographic preferred orientation of the grains.

  12. Improve sensitization and corrosion resistance of an Al-Mg alloy by optimization of grain boundaries

    NASA Astrophysics Data System (ADS)

    Yan, Jianfeng; Heckman, Nathan M.; Velasco, Leonardo; Hodge, Andrea M.

    2016-05-01

    The sensitization and subsequent intergranular corrosion of Al-5.3 wt.% Mg alloy has been shown to be an important factor in stress corrosion cracking of Al-Mg alloys. Understanding sensitization requires the review of grain boundary character on the precipitation process which can assist in developing and designing alloys with improved corrosion resistance. This study shows that the degree of precipitation in Al-Mg alloy is dependent on grain boundary misorientation angle, adjacent grain boundary planes and grain boundary types. The results show that the misorientation angle is the most important factor influencing precipitation in grain boundaries of the Al-Mg alloy. Low angle grain boundaries (≤15°) have better immunity to precipitation and grain boundary acid attack. High angle grain boundaries (>15°) are vulnerable to grain boundary acid attack. Grain boundaries with adjacent plane orientations near to {100} have potential for immunity to precipitation and grain boundary acid attack. This work shows that low Σ (Σ ≤ 29) coincident site lattice (CSL) grain boundaries have thinner β precipitates. Modified nitric acid mass loss test and polarization test demonstrated that the global corrosion resistance of sputtered Al-Mg alloy is enhanced. This may be attributed to the increased fractions of low Σ (Σ ≤ 29) CSL grain boundaries after sputtering.

  13. Microstructure and Mechanical Properties of W-ZrC Composites Synthesized by Reactive Melt Infiltration of Zr2Cu into Porous Preforms from Partially Carburized W Powders

    NASA Astrophysics Data System (ADS)

    Wang, Dong; Wang, Yu-Jin; Huo, Si-Jia; Zhao, Yan-Wei; Ouyang, Jia-Hu; Song, Gui-Ming; Zhou, Yu

    2018-03-01

    W-ZrC composites with different W contents from 48 to 73 vol.% have been synthesized by reactive melt infiltration of Zr2Cu melt into porous preforms from partially carburized W powders at 1300 °C for 1 h in vacuum. The influences of carbon content and porosity in the preforms on microstructure and mechanical properties of W-ZrC composites are investigated. Cold isostatic pressing followed by pre-sintering process is used to produce porous preforms with suitable porosities of 53.6-47% under a pressure of 100 MPa to allow sufficient penetration of Zr2Cu melt into the preforms. Small amounts of Cu-rich phases form in the synthesized W-ZrC composites after a complete reaction of y/2xZr2Cu(l) + WC y (s) = y/xZrC x (s) + W(s) + y/2xCu(l). These Cu-rich phases are distributed not only at the phase boundaries of W matrix and ZrC grains, but also in the interior of ZrC x grains. With decreasing W content from 73 to 48 vol.% in the W-ZrC composites, the flexural strength and fracture toughness increase from 519 to 657 MPa and from 9.1 to 10.6 MPa m1/2, respectively.

  14. Meso-scale anisotropic hydrogen segregation near grain-boundaries in polycrystalline nickel characterized by EBSD/SIMS

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Oudriss, A.; Le Guernic, Solenne; Wang, Zhaoying

    2016-02-15

    To study anisotropic hydrogen segregation and diffusion in nickel polycrystalline, Secondary Ion Mass Spectrometry (SIMS) and Electron Back Scattered Diffraction (EBSD) are integrated to investigate hydrogen distribution around grain boundaries. Hydrogen distribution in pre-charged samples were correlated with grain boundary character by integrating high-resolution grain microstructure from EBSD inverse pole figure map and low-resolution hydrogen concentration profile map from SIMS. This multimodal imaging instrumentation shows that grain boundaries in nickel can be categorized into two families based on behavior of hydrogen distribution crossing grain boundary: the first one includes random grain boundaries with fast hydrogen diffusivity, showing a sharp gapmore » for hydrogen concentration profile cross the grain boundaries. The second family are special Σ3n grain boundaries with low hydrogen diffusivity, showing a smooth gradient of hydrogen concentration cross the grain boundary. Heterogeneous hydrogen distributions due to grain boundary family revealed by SIMS/EBSD on mesoscale further validate the recent hydrogen permeation data and anisotropic ab-initio calculations in nanoscale. The results highlight the fact that grain boundaries character impacts hydrogen distribution significantly.« less

  15. Observation of thermally etched grain boundaries with the FIB/TEM technique

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Palizdar, Y., E-mail: y.palizdar@merc.ac.ir; San Martin, D.; Ward, M.

    2013-10-15

    Thermal etching is a method which is able to reveal and characterize grain boundaries, twins or dislocation structures and determine parameters such as grain boundary energies, surface diffusivities or study phase transformations in steels, intermetallics or ceramic materials. This method relies on the preferential transfer of matter away from grain boundaries on a polished sample during heating at high temperatures in an inert/vacuum atmosphere. The evaporation/diffusion of atoms at high temperatures results in the formation of grooves at the intersections of the planes of grain/twin boundaries with the polished surface. This work describes how the combined use of Focussed Ionmore » Beam and Transmission Electron Microscopy can be used to characterize not only the grooves and their profile with the surface, but also the grain boundary line below the groove, this method being complementary to the commonly used scanning probe techniques. - Highlights: • Thermally etched low-carbon steel samples have been characterized by FIB/TEM • Grain boundary (GB) lines below the groove have been characterized in this way • Absence of ghost traces and large θ angle suggests that GB are not stationary but mobile • Observations correlate well with previous works and Mullins' investigations [22].« less

  16. Structure and transport at grain boundaries in polycrystalline olivine: An atomic-scale perspective

    NASA Astrophysics Data System (ADS)

    Mantisi, Boris; Sator, Nicolas; Guillot, Bertrand

    2017-12-01

    Structure and transport properties at grain boundaries in polycrystalline olivine have been investigated at the atomic scale by molecular dynamics simulation (MD) using an empirical ionocovalent interaction potential. On the time scale of the simulation (a few tens of nanoseconds for a system size of ∼650,000 atoms) grain boundaries and grain interior were identified by mapping the atomic displacements along the simulation run. In the investigated temperature range (1300-1700 K) the mean thickness of the grain boundary phase is evaluated between 0.5 and 2 nm, a value which depends on temperature and grain size. The structure of the grain boundary phase is found to be disordered (amorphous-like) and is different from the one exhibited by the supercooled liquid. The self-diffusion coefficients of major elements in the intergranular region range from ∼10-13 to 10-10 m2/s between 1300 and 1700 K (with DSigb < DOgb < DFegb < DMggb) and are only one order of magnitude smaller than those evaluated in the supercooled melt. In using a newly derived expression for the bulk self-diffusion coefficient it is concluded that the latter one is driven by the grain boundary contribution as long as the grain size is smaller than a centimeter. In assuming that the electrical conduction at grain boundaries is purely ionic, the macroscopic grain boundary conductivity is found to be two orders of magnitude lower than in molten olivine, and one order of magnitude higher than the lattice conductivity. A consequence is that the conductivity of the olivine polycrystal is dominated by the grain interior contribution as soon as the grain size is larger than a micrometer or so. The grain boundary viscosity has been evaluated from the Green-Kubo relation expressing the viscosity as function of the stress tensor time correlation function. In spite of a slow convergence of the calculation by MD, the grain boundary viscosity was estimated about ∼105 Pa s at 1500 K, a value in agreement with

  17. Introducing Overlapping Grain Boundaries in Chemical Vapor Deposited Hexagonal Boron Nitride Monolayer Films

    PubMed Central

    2017-01-01

    We demonstrate the growth of overlapping grain boundaries in continuous, polycrystalline hexagonal boron nitride (h-BN) monolayer films via scalable catalytic chemical vapor deposition. Unlike the commonly reported atomically stitched grain boundaries, these overlapping grain boundaries do not consist of defect lines within the monolayer films but are composed of self-sealing bilayer regions of limited width. We characterize this overlapping h-BN grain boundary structure in detail by complementary (scanning) transmission electron microscopy techniques and propose a catalytic growth mechanism linked to the subsurface/bulk of the process catalyst and its boron and nitrogen solubilities. Our data suggest that the overlapping grain boundaries are comparatively resilient against deleterious pinhole formation associated with grain boundary defect lines and thus may reduce detrimental breakdown effects when polycrystalline h-BN monolayer films are used as ultrathin dielectrics, barrier layers, or separation membranes. PMID:28410557

  18. Multiscale Modeling of Grain-Boundary Fracture: Cohesive Zone Models Parameterized From Atomistic Simulations

    NASA Technical Reports Server (NTRS)

    Glaessgen, Edward H.; Saether, Erik; Phillips, Dawn R.; Yamakov, Vesselin

    2006-01-01

    A multiscale modeling strategy is developed to study grain boundary fracture in polycrystalline aluminum. Atomistic simulation is used to model fundamental nanoscale deformation and fracture mechanisms and to develop a constitutive relationship for separation along a grain boundary interface. The nanoscale constitutive relationship is then parameterized within a cohesive zone model to represent variations in grain boundary properties. These variations arise from the presence of vacancies, intersticies, and other defects in addition to deviations in grain boundary angle from the baseline configuration considered in the molecular dynamics simulation. The parameterized cohesive zone models are then used to model grain boundaries within finite element analyses of aluminum polycrystals.

  19. Multiscale simulation of xenon diffusion and grain boundary segregation in UO₂

    DOE PAGES

    Andersson, David A.; Tonks, Michael R.; Casillas, Luis; ...

    2015-07-01

    In light water reactor fuel, gaseous fission products segregate to grain boundaries, resulting in the nucleation and growth of large intergranular fission gas bubbles. The segregation rate is controlled by diffusion of fission gas atoms through the grains and interaction with the boundaries. Based on the mechanisms established from earlier density functional theory (DFT) and empirical potential calculations, diffusion models for xenon (Xe), uranium (U) vacancies and U interstitials in UO₂ have been derived for both intrinsic (no irradiation) and irradiation conditions. Segregation of Xe to grain boundaries is described by combining the bulk diffusion model with a model formore » the interaction between Xe atoms and three different grain boundaries in UO₂ (Σ5 tilt, Σ5 twist and a high angle random boundary), as derived from atomistic calculations. The present model does not attempt to capture nucleation or growth of fission gas bubbles at the grain boundaries. The point defect and Xe diffusion and segregation models are implemented in the MARMOT phase field code, which is used to calculate effective Xe and U diffusivities as well as to simulate Xe redistribution for a few simple microstructures.« less

  20. Calculation of grain boundary normals directly from 3D microstructure images

    DOE PAGES

    Lieberman, E. J.; Rollett, A. D.; Lebensohn, R. A.; ...

    2015-03-11

    The determination of grain boundary normals is an integral part of the characterization of grain boundaries in polycrystalline materials. These normal vectors are difficult to quantify due to the discretized nature of available microstructure characterization techniques. The most common method to determine grain boundary normals is by generating a surface mesh from an image of the microstructure, but this process can be slow, and is subject to smoothing issues. A new technique is proposed, utilizing first order Cartesian moments of binary indicator functions, to determine grain boundary normals directly from a voxelized microstructure image. In order to validate the accuracymore » of this technique, the surface normals obtained by the proposed method are compared to those generated by a surface meshing algorithm. Specifically, the local divergence between the surface normals obtained by different variants of the proposed technique and those generated from a surface mesh of a synthetic microstructure constructed using a marching cubes algorithm followed by Laplacian smoothing is quantified. Next, surface normals obtained with the proposed method from a measured 3D microstructure image of a Ni polycrystal are used to generate grain boundary character distributions (GBCD) for Σ3 and Σ9 boundaries, and compared to the GBCD generated using a surface mesh obtained from the same image. Finally, the results show that the proposed technique is an efficient and accurate method to determine voxelized fields of grain boundary normals.« less

  1. Atomistic modeling of grain boundary behavior under shear conditions in magnesium and magnesium-based binary alloys

    NASA Astrophysics Data System (ADS)

    Nahhas, M. K.; Groh, S.

    2018-02-01

    In this study, the structure, the energetic, and the strength of a { 10 1 bar 1 } < 11 2 bar 0 > symmetric tilt grain boundary in magnesium and magnesium binary alloys were analyzed in the framework of (semi-)empirical potentials. Following a systematic investigation of the transferability and accuracy of the interatomic potentials, atomistic calculations of the grain boundary energy, the grain boundary sliding energy, and the grain boundary strength were performed in pure magnesium and in binary MgX alloys (X = Al, Ca, Gd, Li, Sn, Y, Ag, Nd, and Pb). The data gained in this study were analyzed to identify the most critical material parameters controlling the strength of the grain boundary, and their consequence on atomic shuffling motions occurring at the grain boundary. From the methodology perspective, the role of in-plane and out-of plane relaxation on the grain boundary sliding energy curves was investigated. In pure magnesium, the results showed that in-plane relaxation is critical in activating b2{ 10 1 bar 1 } twinning dislocation resulting in grain boundary migration. In the alloy systems, however, grain boundary migration was disabled as a consequence of the pinning of the grain boundary by segregated elements. Finally, while the grain boundary energy, the shape of the grain boundary sliding energy curves, and the grain boundary sliding energy are critical parameters controlling the grain boundary strength in pure magnesium, only the grain boundary energy and the segregation energy of the alloying elements at the grain boundary were identified as critical material parameters in the alloys system.

  2. Influence of grain boundaries on the distribution of components in binary alloys

    NASA Astrophysics Data System (ADS)

    L'vov, P. E.; Svetukhin, V. V.

    2017-12-01

    Based on the free-energy density functional method (the Cahn-Hilliard equation), a phenomenological model that describes the influence of grain boundaries on the distribution of components in binary alloys has been developed. The model is built on the assumption of the difference between the interaction parameters of solid solution components in the bulk and at the grain boundary. The difference scheme based on the spectral method is proposed to solve the Cahn-Hilliard equation with interaction parameters depending on coordinates. Depending on the ratio between the interaction parameters in the bulk and at the grain boundary, temperature, and alloy composition, the model can give rise to different types of distribution of a dissolved component, namely, either depletion or enrichment of the grain-boundary area, preferential grainboundary precipitation, competitive precipitation in the bulk and at the grain boundary, etc.

  3. Spatially resolved mapping of electrical conductivity across individual domain (grain) boundaries in graphene.

    PubMed

    Clark, Kendal W; Zhang, X-G; Vlassiouk, Ivan V; He, Guowei; Feenstra, Randall M; Li, An-Ping

    2013-09-24

    All large-scale graphene films contain extended topological defects dividing graphene into domains or grains. Here, we spatially map electronic transport near specific domain and grain boundaries in both epitaxial graphene grown on SiC and CVD graphene on Cu subsequently transferred to a SiO2 substrate, with one-to-one correspondence to boundary structures. Boundaries coinciding with the substrate step on SiC exhibit a significant potential barrier for electron transport of epitaxial graphene due to the reduced charge transfer from the substrate near the step edge. Moreover, monolayer-bilayer boundaries exhibit a high resistance that can change depending on the height of substrate step coinciding at the boundary. In CVD graphene, the resistance of a grain boundary changes with the width of the disordered transition region between adjacent grains. A quantitative modeling of boundary resistance reveals the increased electron Fermi wave vector within the boundary region, possibly due to boundary induced charge density variation. Understanding how resistance change with domain (grain) boundary structure in graphene is a crucial first step for controlled engineering of defects in large-scale graphene films.

  4. Effect of Grain Boundary Misorientation on Electromigration in Lead-Free Solder Joints

    NASA Astrophysics Data System (ADS)

    Tasooji, Amaneh; Lara, Leticia; Lee, Kyuoh

    2014-12-01

    Reduction in microelectronic interconnect size gives rise to solder bumps consisting of few grains, approaching a single- or bicrystal grain morphology in C4 bumps. Single grain anisotropy, individual grain orientation, presence of easy diffusion paths along grain boundaries, and the increased current density in these small solder bumps aggravate electromigration. This reduces the reliability of the entire microelectronic system. This paper focuses on electromigration behavior in Pb-free solder, specifically the Sn-0.7 wt.%Cu alloy. We discuss the effects of texture, grain orientation, and grain boundary misorientation angle on electromigration (EM) and intermetallic compound formation in EM-tested C4 bumps. The detailed electron backscatter diffraction (EBSD) analysis used in this study reveals the greater influence of grain boundary misorientation on solder bump electromigration compared with the effect associated with individual grain orientation.

  5. Surface diffusivity measurements on 8mol.% yttrium oxide-zirconia bicrystals via grain boundary grooving experiments

    NASA Astrophysics Data System (ADS)

    Nassirou, Maissarath

    Thermal grooving at grain boundaries (GBs) is a capillary-driven evolution of surface topography in the region where the grain boundary emerges at a free surface. The study of these topographic changes can provide insight into surface energetics, and in our particular case, the measurement of surface diffusivity. We have measured the surface diffusion coefficient of 8mol% Y 2O3-ZrO2 by studying the formation of thermal grooves. We studied a total of five bicrystals, with well defined orientation relationships; random [110] -60°, random [001] -30°, Sigma13 [001]/{510}, Sigma13 [001]/{320}, Sigma5 [001]/{210}. Our calculations employed the Herring relation (1951), in which the variation in the chemical potential is related to changes in topography. The samples were annealed at 1300°C and 1400°C for various period of time. Atomic Force Microscopy was used to determine the exact geometry of the thermal grooves. A first approach consisted of estimating the diffusion coefficient by using Mullins' equation. yx=0= dsDs1/ 4gb2g s12G 5/4( WkTgs) 1/4t 1/4 Where y(x =0) is the groove depth at the GB triple junction, O is the atomic volume, gs is the surface tension, gb is the grain boundary surface energy, ds is the thickness of the diffusion layer, t is the annealing time, and Ds is the surface diffusion coefficient. In Mullins' derivation, the atomic structure of the surface was ignored and it was assumed that the surface energy is independent of crystallographic orientation. In the case of zirconia, the surface energy is anisotropic. We will describe in this work a new approach to measuring surface diffusivity which accounts for the surface energy anisotropy. The study of these bicrystals will emphasize the effect of grain boundary structure on the surface diffusion coefficient, and it is for that purpose that we selected bicrystals with different tilt axes and angles. The results obtained using the equation set we have developed will be compared to those obtained by

  6. Influence of minor combined addition of Cr and Pr on microstructure, mechanical properties and corrosion behaviors of an ultrahigh strength Al-Zn-Mg-Cu-Zr alloy.

    PubMed

    Wang, Ming; Huang, Lanping; Chen, Kanghua; Liu, Wensheng

    2018-01-01

    This work focuses on controlling grain boundary structure in an ultra-high strength Al-8.6Zn-2.5Mg-2.2Cu-0.16Zr (wt.%) alloy by the combined addition of trace Cr (0.1wt.%) and Pr (0.14wt.%), and evaluating mechanical properties and localized corrosion behaviors of the alloy in the peak aged condition. The introduction of trace Cr and Pr leads to the formation of nanoscale Cr, Pr-containing Al 3 Zr and Zr-containing PrCr 2 Al 20 dispersoids which can obviously inhibit the recrystallization and sub-grain growth of the super-high strength Al-Zn-Mg-Cu alloys, and retain the deformation-recovery microstructure dominated by low-angle grain boundaries. The nearly ellipsoidal dispersoids with a size of 10-35nm are discretely distributed and precipitate free zones are hardly formed in low-angle grain boundaries. This new alloy composition exhibits better combined properties, higher resistance to stress corrosion, exfoliation corrosion and inter-granular corrosion with the undamaged strength, ductility and fracture toughness. Copyright © 2017 Elsevier Ltd. All rights reserved.

  7. Evolution of Grain Boundary Precipitates in an Al-Cu-Li Alloy During Aging

    NASA Astrophysics Data System (ADS)

    Ott, Noémie; Kairy, Shravan K.; Yan, Yuanming; Birbilis, Nick

    2017-01-01

    The grain boundary microstructure of Al-Cu-Li alloy AA2050 was investigated for different isothermal aging times to rationalize intergranular corrosion (IGC) characteristics. In the underaged condition, the dominant grain boundary precipitates are fine T1 (Al2CuLi). Extended aging revealed that grain boundaries were decorated by large T1 precipitates and S' phase (Al2CuMg), with S' growth not dimensionally constrained. Such a transition in the precipitate type at grain boundaries is a unique feature of the Al-Cu-Li system.

  8. Grain Boundary Effect on Charge Transport in Pentacene Thin Films

    NASA Astrophysics Data System (ADS)

    Weis, Martin; Gmucová, Katarína; Nádaždy, Vojtech; Majková, Eva; Haško, Daniel; Taguchi, Dai; Manaka, Takaaki; Iwamoto, Mitsumasa

    2011-04-01

    We report on charge transport properties of polycrystalline pentacene films with variable average grain size in the range from 0.1 to 0.3 µm controlled by the preparation technology. We illustrate with the organic field-effect transistors decrease of the effective mobility and presence of traps with decrease of the grain size. Analysis of the charge transfer excitons reveals decrease of the mobile charge density and the steady-state voltammetry showed significant increase of oxygen- and hydrogen-related defects. We also briefly discuss accumulation of the defects on the grain boundary and show relation between the defect density and grain boundary length.

  9. The Harrison Diffusion Kinetics Regimes in Solute Grain Boundary Diffusion

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Belova, Irina; Fiedler, T; Kulkarni, Nagraj S

    2012-01-01

    Knowledge of the limits of the principal Harrison kinetics regimes (Type-A, B and C) for grain boundary diffusion is very important for the correct analysis of the depth profiles in a tracer diffusion experiment. These regimes for self-diffusion have been extensively studied in the past by making use of the phenomenological Lattice Monte Carlo (LMC) method with the result that the limits are now well established. The relationship of those self-diffusion limits to the corresponding ones for solute diffusion in the presence of solute segregation to the grain boundaries remains unclear. In the present study, the influence of solute segregationmore » on the limits is investigated with the LMC method for the well-known parallel grain boundary slab model by showing the equivalence of two diffusion models. It is shown which diffusion parameters are useful for identifying the limits of the Harrison kinetics regimes for solute grain boundary diffusion. It is also shown how the measured segregation factor from the diffusion experiment in the Harrison Type-B kinetics regime may differ from the global segregation factor.« less

  10. Precession electron diffraction for SiC grain boundary characterization in unirradiated TRISO fuel

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Lillo, T. M.; van Rooyen, I. J.; Wu, Y. Q.

    Precession electron diffraction (PED), a transmission electron microscopy-based technique, has been evaluated for the suitability for evaluating grain boundary character in the SiC layer of tristructural isotropic (TRISO) fuel. Although the ultimate goal is to determine the grain boundary characteristics of fission product containing grain boundaries of neutron irradiated SiC, our work reports the effect of transmission electron microscope (TEM) lamella thickness on quality of data and establishes a baseline comparison on grain boundary characteristics determined previously using a conventional EBSD scanning electron microscope (SEM) based technique. In general, it was determined that the lamella thickness produced using the standardmore » FIB fabrication process, is sufficient to provide reliable PED measurements with thicker lamellae (~120 nm) produce higher quality orientation data. Analysis of grain boundary character from the TEM-based PED data showed a much lower fraction of low angle grain boundaries compared to SEM-based EBSD data from the SiC layer of the same TRISO-coated particle as well as a SiC layer deposited at a slightly lower temperature. The fractions of high angle and CSL-related grain boundaries determined by PED are similar to those found using SEM-based EBSD. Since the grain size of the SiC layer of TRSIO fuel can be as small as 250 nm [12], depending on the fabrication parameters, and grain boundary fission product precipitates can be nano-sized, the TEM-based PED orientation data collection method is preferred to determine an accurate representation of the relative fractions of low angle, high angle and CSL-related grain boundaries. It was concluded that although the resolution of the PED data is better by more than an order of magnitude, data acquisition times may be significantly longer or the number of areas analyzed significantly larger than the SEM-based method to obtain a statistically relevant distribution. Also, grain size could be

  11. Precession electron diffraction for SiC grain boundary characterization in unirradiated TRISO fuel

    DOE PAGES

    Lillo, T. M.; van Rooyen, I. J.; Wu, Y. Q.

    2016-06-16

    Precession electron diffraction (PED), a transmission electron microscopy-based technique, has been evaluated for the suitability for evaluating grain boundary character in the SiC layer of tristructural isotropic (TRISO) fuel. Although the ultimate goal is to determine the grain boundary characteristics of fission product containing grain boundaries of neutron irradiated SiC, our work reports the effect of transmission electron microscope (TEM) lamella thickness on quality of data and establishes a baseline comparison on grain boundary characteristics determined previously using a conventional EBSD scanning electron microscope (SEM) based technique. In general, it was determined that the lamella thickness produced using the standardmore » FIB fabrication process, is sufficient to provide reliable PED measurements with thicker lamellae (~120 nm) produce higher quality orientation data. Analysis of grain boundary character from the TEM-based PED data showed a much lower fraction of low angle grain boundaries compared to SEM-based EBSD data from the SiC layer of the same TRISO-coated particle as well as a SiC layer deposited at a slightly lower temperature. The fractions of high angle and CSL-related grain boundaries determined by PED are similar to those found using SEM-based EBSD. Since the grain size of the SiC layer of TRSIO fuel can be as small as 250 nm [12], depending on the fabrication parameters, and grain boundary fission product precipitates can be nano-sized, the TEM-based PED orientation data collection method is preferred to determine an accurate representation of the relative fractions of low angle, high angle and CSL-related grain boundaries. It was concluded that although the resolution of the PED data is better by more than an order of magnitude, data acquisition times may be significantly longer or the number of areas analyzed significantly larger than the SEM-based method to obtain a statistically relevant distribution. Also, grain size could be

  12. Effective search for stable segregation configurations at grain boundaries with data-mining techniques

    NASA Astrophysics Data System (ADS)

    Kiyohara, Shin; Mizoguchi, Teruyasu

    2018-03-01

    Grain boundary segregation of dopants plays a crucial role in materials properties. To investigate the dopant segregation behavior at the grain boundary, an enormous number of combinations have to be considered in the segregation of multiple dopants at the complex grain boundary structures. Here, two data mining techniques, the random-forests regression and the genetic algorithm, were applied to determine stable segregation sites at grain boundaries efficiently. Using the random-forests method, a predictive model was constructed from 2% of the segregation configurations and it has been shown that this model could determine the stable segregation configurations. Furthermore, the genetic algorithm also successfully determined the most stable segregation configuration with great efficiency. We demonstrate that these approaches are quite effective to investigate the dopant segregation behaviors at grain boundaries.

  13. Site energies and charge transfer rates near pentacene grain boundaries from first-principles calculations

    NASA Astrophysics Data System (ADS)

    Kobayashi, Hajime; Tokita, Yuichi

    2015-03-01

    Charge transfer rates near pentacene grain boundaries are derived by calculating the site energies and transfer integrals of 37 pentacene molecules using first-principles calculations. The site energies decrease considerably near the grain boundaries, and electron traps of up to 300 meV and hole barriers of up to 400 meV are generated. The charge transfer rates across the grain boundaries are found to be reduced by three to five orders of magnitude with a grain boundary gap of 4 Å because of the reduction in the transfer integrals. The electron traps and hole barriers also reduce the electron and hole transfer rates by factors of up to 10 and 50, respectively. It is essential to take the site energies into consideration to determine charge transport near the grain boundaries. We show that the complex site energy distributions near the grain boundaries can be represented by an equivalent site energy difference, which is a constant for any charge transfer pass. When equivalent site energy differences are obtained for various grain boundary structures by first-principles calculations, the effects of the grain boundaries on the charge transfer rates are introduced exactly into charge transport simulations, such as the kinetic Monte Carlo method.

  14. Grain boundary engineering to control the discontinuous precipitation in multicomponent U10Mo alloy

    DOE PAGES

    Devaraj, Arun; Kovarik, Libor; Kautz, Elizabeth; ...

    2018-03-30

    Here, we demonstrate here that locally stabilized structure and compositional segregation at grain boundaries in a complex multicomponent alloy can be modified using high temperature homogenization treatment to influence the kinetics of phase transformations initiating from grain boundaries during subsequent low temperature annealing. Using aberration-corrected scanning transmission electron microscopy and atom probe tomography of a model multicomponent metallic alloy —uranium-10 wt% molybdenum (U-10Mo) a nuclear fuel, that is highly relevant to worldwide nuclear non-proliferation efforts, we demonstrate the ability to change the structure and compositional segregation at grain boundary, which then controls the subsequent discontinuous precipitation kinetics during sub-eutectoid annealing.more » A change in grain boundary from one characterized by segregation of Mo and impurities at grain boundary to a phase boundary with a distinct U 2MoSi 2C wetting phase precipitates introducing Ni and Al rich interphase complexions caused a pronounced reduction in area fraction of subsequent discontinuous precipitation. The broader implication of this work is in highlighting the role of grain boundary structure and composition in metallic alloys on dictating the fate of grain boundary initiated phase transformations like discontinuous precipitation or cellular transformation. This work highlights a new pathway to tune the grain boundary structure and composition to tailor the final microstructure of multicomponent metallic alloys.« less

  15. Grain boundary engineering to control the discontinuous precipitation in multicomponent U10Mo alloy

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Devaraj, Arun; Kovarik, Libor; Kautz, Elizabeth

    Here, we demonstrate here that locally stabilized structure and compositional segregation at grain boundaries in a complex multicomponent alloy can be modified using high temperature homogenization treatment to influence the kinetics of phase transformations initiating from grain boundaries during subsequent low temperature annealing. Using aberration-corrected scanning transmission electron microscopy and atom probe tomography of a model multicomponent metallic alloy —uranium-10 wt% molybdenum (U-10Mo) a nuclear fuel, that is highly relevant to worldwide nuclear non-proliferation efforts, we demonstrate the ability to change the structure and compositional segregation at grain boundary, which then controls the subsequent discontinuous precipitation kinetics during sub-eutectoid annealing.more » A change in grain boundary from one characterized by segregation of Mo and impurities at grain boundary to a phase boundary with a distinct U 2MoSi 2C wetting phase precipitates introducing Ni and Al rich interphase complexions caused a pronounced reduction in area fraction of subsequent discontinuous precipitation. The broader implication of this work is in highlighting the role of grain boundary structure and composition in metallic alloys on dictating the fate of grain boundary initiated phase transformations like discontinuous precipitation or cellular transformation. This work highlights a new pathway to tune the grain boundary structure and composition to tailor the final microstructure of multicomponent metallic alloys.« less

  16. Grain neighbour effects on twin transmission in hexagonal close-packed materials.

    PubMed

    Arul Kumar, M; Beyerlein, I J; McCabe, R J; Tomé, C N

    2016-12-19

    Materials with a hexagonal close-packed (hcp) crystal structure such as Mg, Ti and Zr are being used in the transportation, aerospace and nuclear industry, respectively. Material strength and formability are critical qualities for shaping these materials into parts and a pervasive deformation mechanism that significantly affects their formability is deformation twinning. The interaction between grain boundaries and twins has an important influence on the deformation behaviour and fracture of hcp metals. Here, statistical analysis of large data sets reveals that whether twins transmit across grain boundaries depends not only on crystallography but also strongly on the anisotropy in crystallographic slip. We show that increases in crystal plastic anisotropy enhance the probability of twin transmission by comparing the relative ease of twin transmission in hcp materials such as Mg, Zr and Ti.

  17. Grain neighbour effects on twin transmission in hexagonal close-packed materials

    NASA Astrophysics Data System (ADS)

    Arul Kumar, M.; Beyerlein, I. J.; McCabe, R. J.; Tomé, C. N.

    2016-12-01

    Materials with a hexagonal close-packed (hcp) crystal structure such as Mg, Ti and Zr are being used in the transportation, aerospace and nuclear industry, respectively. Material strength and formability are critical qualities for shaping these materials into parts and a pervasive deformation mechanism that significantly affects their formability is deformation twinning. The interaction between grain boundaries and twins has an important influence on the deformation behaviour and fracture of hcp metals. Here, statistical analysis of large data sets reveals that whether twins transmit across grain boundaries depends not only on crystallography but also strongly on the anisotropy in crystallographic slip. We show that increases in crystal plastic anisotropy enhance the probability of twin transmission by comparing the relative ease of twin transmission in hcp materials such as Mg, Zr and Ti.

  18. Revealing Grain Boundary Sliding from Textures of a Deformed Nanocrystalline Pd–Au Alloy

    PubMed Central

    Skrotzki, Werner; Zhao, Yajun; Pukenas, Aurimas; Birringer, Rainer

    2018-01-01

    Employing a recent modeling scheme for grain boundary sliding [Zhao et al. Adv. Eng. Mater. 2017, doi:10.1002/adem.201700212], crystallographic textures were simulated for nanocrystalline fcc metals deformed in shear compression. It is shown that, as grain boundary sliding increases, the texture strength decreases while the signature of the texture type remains the same. Grain boundary sliding affects the texture components differently with respect to intensity and angular position. A comparison of a simulation and an experiment on a Pd–10 atom % Au alloy with a 15 nm grain size reveals that, at room temperature, the predominant deformation mode is grain boundary sliding contributing to strain by about 60%. PMID:29370130

  19. Grain Boundary Engineering and Air Oxidation Behavior of Alloy 690

    NASA Astrophysics Data System (ADS)

    Xu, Peng; Zhao, Liang Y.; Sridharan, Kumar; Allen, Todd R.

    Grain boundary engineering (GBE) was performed on nickel-based alloy 690 by thermomechanical processing (TMP) to alter the grain boundary character distribution (GBCD). It was found that 5% and 35% thickness reduction in single and multiple steps followed by solution annealing and water quench yielded a high fraction of special boundaries. The total length fraction of the low ∑ CSL (coincidence site lattice) was as high as 87.2%. The grain boundary network was disrupted after the TMP treatment, and the average grain size calculated after exclusion of special twin boundaries can be as much as 5 times larger than the as-received (AR) sample. The GBE sample showed better oxidation resistance compared to the AR sample during the long term air oxidation. In the cyclic oxidation test, both AR and GBE samples showed a mass gain at the beginning of the test which was then followed by a mass loss. The mass change of GBE samples oscillated after the first couple cycles, while the AR sample became relatively stable. The oxide film most likely consists of duplex structures with one stable layer that was formed inside and one unstable layer that was formed outside. The stable inner layer was the protective layer and prevented alloy 690 from further oxidation.

  20. Temperature effects in accumulation of deuterium and helium at the grain boundaries of a nano-grained tungsten

    NASA Astrophysics Data System (ADS)

    Kaganovich, Igor; Krstic, Predrag; Startsev, Edward

    2014-10-01

    It has been known that defects in tungsten, in particular at the grain boundaries, are preferable sites for deuterium and helium retention. For the case of the nano-grained boundaries, we study by classical molecular dynamics the cumulative retention of deuterium and helium at impact energies below 100 eV as functions of tungsten temperature at models of the dislocation boundaries. We obtain a strong preference of the retention of the impact particles at the boundaries at high temperature of 1000 K. Support of PPPL LDRD grant acknowledged.

  1. The habit of crystals in aggregates: five parameter grain boundary characterization of olivine

    NASA Astrophysics Data System (ADS)

    Marquardt, K.; Rohrer, G. S.; Morales, L. F. G.; De Graef, M.; Farla, R. J.

    2016-12-01

    There is growing evidence that the presence of interfaces in rocks, including phase and grain boundaries influence macroscopic properties. To model resulting bulk rock properties and ultimately interpret geophysical signals, such as electrical conductivity, knowledge about the relative abundance of specific grain boundaries is needed. To date, neither the anisotropic frequency of appearance of specific grain boundaries nor its dependence on chemical composition is known for rock forming minerals. Here, we report detailed interface characterizations in olivine, the most abundant phase in the upper mantle. To obtain the area distribution of the geometrically varying interfaces, which is among the most fundamental information, we used electron backscatter diffraction (EBSD) to detect the orientations of over 3x104grains corresponding to more than 6000 mm length of grain boundary separating them. Subsequently we used a stereological approach to determine the grain boundary character distribution (GBCD), defined as the relative areas of grain boundaries of different types, distinguished by their five degrees of freedom (Rohrer et al. 2004). We discuss data collected from different olivine aggregates with chemical compositions ranging from Mg2SiO4 forsterite to Mg1.8Fe0.2SiO4 derived from different synthesis methods. We show that standard EBSD indexing as commonly used is sufficient for many applications, but when characterizing grain boundaries higher accuracy and precision is fundamental and provided by the new dictionary indexing approach, where clean up procedures, that can cause artifacts, are superfluous. The grain boundary planes show a preference for low index planes, which is in agreement with observations on other materials (e.g. MgO, TiO2, SrTiO3, MgAl2O4). We find that the principal crystallographic planes have the lowest energies resulting in crystal habits dominated by (001) planes, followed by (010) and (001) planes and that 90°/[001] (100)(010) are the

  2. Synthesis and electrical characterization of BaZr0.9Ho0.1O3-δ electrolyte ceramic for IT - SOFCs

    NASA Astrophysics Data System (ADS)

    Saini, Deepash S.; Singh, Lalit K.; Bhattacharya, D.

    2018-04-01

    A cost-effective modified combustion method using citric acid and glycine has recently been developed to synthesize high quality, and nanosized BaZr0.9Ho0.1O3 ceramic powder. BaZr0.9Ho0.1O3-δ ceramic powder was characterized by X-ray diffraction (XRD), high-resolution transmission electron microscopy (HRTEM) and field emission scanning electron microscopy (FESEM). XRD pattern of BaZr0.9Ho0.1O3-δ ceramic sintered at 1600 °C has shown that pure phase of BaZr0.9Ho0.1O3-δ with cubic Pm3¯m space group symmetry. The transmission electron microscopic investigation has shown that the particle size of the powder calcined at 1100 °C was in the range 30-80 nm. The FESEM image of sintered pellet at 1600 °C for 4 h reveals porous nature of BaZr0.9Ho0.1O3-δ with 83.7 relative density. Impedance analysis reveal three type relaxations in the temperature range 250 °C to 500 °C as studied at different frequencies over 100 Hz to 1 MHz in air. The grain boundary conductivity of BaZr0.9Ho0.1O3-δ ceramic is found lower then grain (bulk) conductivity due to core-space charge layer behavior in grain boundary.

  3. Surface Modification of Solution-Processed ZrO2 Films through Double Coating for Pentacene Thin-Film Transistors

    NASA Astrophysics Data System (ADS)

    Kwon, Jin-Hyuk; Bae, Jin-Hyuk; Lee, Hyeonju; Park, Jaehoon

    2018-03-01

    We report the modification of surface properties of solution-processed zirconium oxide (ZrO2) dielectric films achieved by using double-coating process. It is proven that the surface properties of the ZrO2 film are modified through the double-coating process; the surface roughness decreases and the surface energy increases. The present surface modification of the ZrO2 film contributes to an increase in grain size of the pentacene film, thereby increasing the field-effect mobility and decreasing the threshold voltage of the pentacene thin-film transistors (TFTs) having the ZrO2 gate dielectric. Herein, the molecular orientation of pentacene film is also studied based on the results of contact angle and X-ray diffraction measurements. Pentacene molecules on the double-coated ZrO2 film are found to be more tilted than those on the single-coated ZrO2 film, which is attributed to the surface modification of the ZrO2 film. However, no significant differences are observed in insulating properties between the single-and the double-coated ZrO2 dielectric films. Consequently, the characteristic improvements of the pentacene TFTs with the double-coated ZrO2 gate dielectric film can be understood through the increase in pentacene grain size and the reduction in grain boundary density.

  4. Chevron Defect at the Intersection of Grain Boundaries with Free Surfaces in Au

    NASA Astrophysics Data System (ADS)

    Radetic, T.; Lançon, F.; Dahmen, U.

    2002-08-01

    We have identified a new defect at the intersection between grain boundaries and surfaces in Au using atomic resolution transmission electron microscopy. At the junction line of 90° <110> tilt grain boundaries of (110)-(001) orientation with the free surface, a small segment of the grain boundary, about 1nm in length, dissociates into a triangular region with a chevronlike stacking disorder and a distorted hcp structure. The structure and stability of these defects are confirmed by atomistic simulations, and we point out the relationship with the one-dimensional incommensurate structure of the grain boundary.

  5. Improved toughness of refractory compounds. [with elimination of the grain boundary phase

    NASA Technical Reports Server (NTRS)

    Wright, T. R.; Niesz, D. E.

    1974-01-01

    The concept of grain-boundary-engineering through elimination of the grain-boundary silicate phase in silicon nitride was developed. The process involved removal of the silica from the nitride powder via a thermal treatment coupled with the use of nitride additives to compensate the remaining oxygen. Magnesium and aluminum nitrides are found to be the most effective additive for use as oxygen compensators. Strength decreases at elevated temperatures are not observed in the alumina containing material. The creep rate of a dual additive sialon composition was two orders of magnitude lower at 1400 C than commercial silicon nitride. A cursory analysis of the creep mechanism indicate that grain-boundary sliding is avoided through elimination of the grain-boundary silicate phase.

  6. Algorithm based on regional separation for automatic grain boundary extraction using improved mean shift method

    NASA Astrophysics Data System (ADS)

    Zhenying, Xu; Jiandong, Zhu; Qi, Zhang; Yamba, Philip

    2018-06-01

    Metallographic microscopy shows that the vast majority of metal materials are composed of many small grains; the grain size of a metal is important for determining the tensile strength, toughness, plasticity, and other mechanical properties. In order to quantitatively evaluate grain size in metals, grain boundaries must be identified in metallographic images. Based on the phenomenon of grain boundary blurring or disconnection in metallographic images, this study develops an algorithm based on regional separation for automatically extracting grain boundaries by an improved mean shift method. Experimental observation shows that the grain boundaries obtained by the proposed algorithm are highly complete and accurate. This research has practical value because the proposed algorithm is suitable for grain boundary extraction from most metallographic images.

  7. Grain orientations and grain boundaries in tungsten nonotendril fuzz grown under divertor-like conditions

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Parish, Chad M.; Wang, Kun; Doerner, Russel P.

    2016-09-19

    We grew nanotendril “fuzz” on tungsten via plasma exposure and performed transmission Kikuchi diffraction (tKD) in scanning electron microscopy of isolated nanotendrils. 900 °C, 10 23 He/m 2sec, 4 × 10 26 He/m 2 exposure of tungsten produced a deep and fully developed nanotendril mat. tKD of isolated nanotendrils indicated that there was no preferred crystallographic direction oriented along the long axes of the tendrils, and the grain boundary character showed slightly preferential orientations. In conclusion, tendril growth is sufficiently non-equilibrium to prevent any preference of growth direction to manifest measurably, and that new high-angle boundaries (with new grains andmore » grain-growth axes) nucleate randomly along the tendrils during growth.« less

  8. Irradiation effects on multilayered W/ZrO2 film under 4 MeV Au ions

    NASA Astrophysics Data System (ADS)

    Wang, Hongwei; Gao, Yuan; Fu, Engang; Yang, Tengfei; Xue, Jianming; Yan, Sha; Chu, Paul K.; Wang, Yugang

    2014-12-01

    Irradiation induced structural changes in multilayered W/ZrO2 nanocomposites with periodic bilayer thicknesses of (7/14 nm) and (70/140 nm) were investigated following Au+ ion irradiation. The samples were irradiated by 4 MeV Au ions with fluences ranging from 6 × 1014 to 1 × 1016 ions/cm2. The immiscible W/ZrO2 interfaces remained unchanged without intermixing of the layers upon the irradiation. No voids were observed in the samples with different periodic layer thicknesses. The XRD and XTEM studies reveal thickness dependent microstructural changes in the samples. W and ZrO2 grains in the thinner (7/14 nm) bilayer sample exhibit significant resistance to grain growth compared to the thicker (70/140 nm) bilayer sample as well as a W monolayer film. The high fraction of flat interfaces as well as grain boundaries in multilayer films plays a role in suppressing ion irradiation-induced grain growth and void formation.

  9. Evidence for stable grain boundary melt films in experimentally deformed olivine-orthopyroxene rocks

    NASA Astrophysics Data System (ADS)

    de Kloe, R.; Drury, M. R.; van Roermund, H. L. M.

    The microstructure of olivine-olivine grain boundaries has been studied in experimentally deformed (1200-1227°C, 300MPa) partially molten olivine and olivine-orthopyroxene rocks. In-situ melting produced 1vol% melt in all samples studied. Grain boundary analyses were carried out using a number of transmission electron microscopy techniques. The grain boundary chemistry in undeformed olivine-orthopyroxene starting material showed evidence for the presence of an intergranular phase along some, but not all, of the olivine-olivine boundaries. In the deformed samples, ultrathin Si-rich, Al- and Ca-bearing amorphous films have been observed along all investigated olivine-olivine grain boundaries. The chemistry of the grain boundaries, which is considered to be indicative for the presence of a thin film, was measured with energy-dispersive X-ray spectroscopy (EDX) and energy-filtering imaging. The amorphous nature of the films was confirmed with diffuse dark field imaging, Fresnel fringe imaging, and high-resolution electron microscopy. The films range in thickness from 0.6 to 3.0nm, and EDX analyses show that the presence of Al and Ca is restricted to this ultrathin film along the grain boundaries. Because thin melt films have been observed in all the samples, they are thought to be stable features of the melt microstructure in deformed partially molten rocks. The transition from the occasional presence of films in the undeformed starting material to the general occurrence of the films in deformed materials suggests that deformation promotes the formation and distribution of the films. Alternatively, hot-pressing may be too short for films to develop along all grain boundaries. A difference in creep strength between the studied samples could not be attributed to grain boundary melt films, as these have been found in all deformed samples. However, a weakening effect of grain boundary melt films on olivine rheology could not be ruled out due to the lack of confirmed melt

  10. Diffuse-interface polycrystal plasticity: expressing grain boundaries as geometrically necessary dislocations

    NASA Astrophysics Data System (ADS)

    Admal, Nikhil Chandra; Po, Giacomo; Marian, Jaime

    2017-12-01

    The standard way of modeling plasticity in polycrystals is by using the crystal plasticity model for single crystals in each grain, and imposing suitable traction and slip boundary conditions across grain boundaries. In this fashion, the system is modeled as a collection of boundary-value problems with matching boundary conditions. In this paper, we develop a diffuse-interface crystal plasticity model for polycrystalline materials that results in a single boundary-value problem with a single crystal as the reference configuration. Using a multiplicative decomposition of the deformation gradient into lattice and plastic parts, i.e. F( X,t)= F L( X,t) F P( X,t), an initial stress-free polycrystal is constructed by imposing F L to be a piecewise constant rotation field R 0( X), and F P= R 0( X)T, thereby having F( X,0)= I, and zero elastic strain. This model serves as a precursor to higher order crystal plasticity models with grain boundary energy and evolution.

  11. Effect of irradiation on mechanical properties of symmetrical grain boundaries investigated by atomic simulations

    NASA Astrophysics Data System (ADS)

    Wang, X. Y.; Gao, N.; Setyawan, W.; Xu, B.; Liu, W.; Wang, Z. G.

    2017-08-01

    Tensile response of irradiated symmetric grain boundaries to the externally applied strain has been studied using atomic simulation methods. The absorption of irradiation induced defects by grain boundaries has been confirmed to degrade the mechanical properties of grain boundaries through the change of its undertaken deformation mechanism. Atomic rearrangement, the formations of a stress accumulation region and vacancy-rich zone and the nucleation and movement of dislocations under stress effect have been observed after the displacement cascades in grain boundaries, which are considered as main reasons to induce above degradation. These results suggest the necessity of considering both trapping efficiency to defects and the mechanical property change of irradiated grain boundaries for further development of radiation resistant materials.

  12. How to interpret current-voltage relationships of blocking grain boundaries in oxygen ionic conductors.

    PubMed

    Kim, Seong K; Khodorov, Sergey; Chen, Chien-Ting; Kim, Sangtae; Lubomirsky, Igor

    2013-06-14

    A new model based on a linear diffusion equation is proposed to explain the current-voltage characteristics of blocking grain boundaries in Y-doped CeO2 in particular. One can also expect that the model can be applicable to the ionic conductors with blocking grain boundaries, in general. The model considers an infinitely long chain of identical grains separated by grain boundaries, which are treated as regions in which depletion layers of mobile ions are formed due to trapping of immobile charges that do not depend on the applied voltage as well as temperature. The model assumes that (1) the grain boundaries do not represent physical blocking layers, which implies that if there is a second phase at the grain boundaries, then it is too thin to impede ion diffusion and (2) the ions follow Boltzmann distribution throughout the materials. Despite its simplicity, the model successfully reproduces the "power law": current proportional to voltage power n and illustrated with the experimental example of Y-doped ceria. The model also correctly predicts that the product nT, where T is the temperature in K, is constant and is proportional to the grain boundary potential as long as the charge at the grain boundaries remains trapped. The latter allows its direct determination from the current-voltage characteristics and promises considerable simplification in the analysis of the electrical characteristics of the grain boundaries with respect to the models currently in use.

  13. Combined measurement of surface, grain boundary and lattice diffusion coefficients on olivine bi-crystals

    NASA Astrophysics Data System (ADS)

    Marquardt, Katharina; Dohmen, Ralf; Wagner, Johannes

    2014-05-01

    Diffusion along interface and grain boundaries provides an efficient pathway and may control chemical transport in rocks as well as their mechanical strength. Besides the significant relevance of these diffusion processes for various geologic processes, experimental data are still very limited (e.g., Dohmen & Milke, 2010). Most of these data were measured using polycrystalline materials and the formalism of LeClaire (1951) to fit integrated concentration depth profiles. To correctly apply this formalism, certain boundary conditions of the diffusion problem need to be fulfilled, e.g., surface diffusion is ignored, and furthermore the lattice diffusion coefficient has to be known from other studies or is an additional fitting parameter, which produces some ambiguity in the derived grain boundary diffusion coefficients. We developed an experimental setup where we can measure the lattice and grain boundary diffusion coefficients simultaneously but independent and demonstrate the relevance of surface diffusion for typical grain boundary diffusion experiments. We performed Mg2SiO4 bicrystal diffusion experiments, where a single grain boundary is covered by a thin-film of pure Ni2SiO4 acting as diffusant source, produced by pulsed laser deposition. The investigated grain boundary is a 60° (011)/[100]. This specific grain boundary configuration was modeled using molecular dynamics for comparison with the experimental observations in the transmission electron microscope (TEM). Both, experiment and model are in good agreement regarding the misorientation, whereas there are still some disagreements regarding the strain fields along the grain boundary that are of outmost importance for the strengths of the material. The subsequent diffusion experiments were carried out in the temperature range between 800° and 1450° C. The inter diffusion profiles were measured using the TEMs energy dispersive x-ray spectrometer standardized using the Cliff-Lorimer equation and EMPA

  14. How grain boundaries affect the efficiency of poly-CdTe solar-cells: A fundamental atomic-scale study of grain boundary dislocation cores using CdTe bi-crystal thin films.

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Klie, Robert

    It is now widely accepted that grain boundaries in poly-crystalline CdTe thin film devices have a detrimental effect on the minority carrier lifetimes, the open circuit voltage and therefore the overall solar-cell performance. The goal of this project was to develop a fundamental understanding of the role of grain boundaries in CdTe on the carrier life-time, open-circuit voltage, Voc, and the diffusion of impurities. To achieve this goal, i) CdTe bi-crystals were fabricated with various misorientation angels, ii) the atomic- and electronic structures of the grain boundaries were characterized using scanning transmission electron microscopy (STEM), and iii) first-principles density functionalmore » theory modeling was performed on the structures determined by STEM to predict the grain boundary potential. The transport properties and minority carrier lifetimes of the bi-crystal grain boundaries were measured using a variety of approaches, including TRPL, and provided feedback to the characterization and modeling effort about the effectiveness of the proposed models.« less

  15. Oxidation behavior of grain boundary engineered alloy 690 in supercritical water environment

    NASA Astrophysics Data System (ADS)

    Xu, P.; Zhao, L. Y.; Sridharan, K.; Allen, T. R.

    2012-03-01

    Nickel-base alloy is an important structural material that is known for its exceptional high temperature oxidation resistance. Oxidation in this alloy at high temperatures occurs to a greater extent along the grain boundaries. Grain boundary engineering (GBE) was applied to modify the grain boundary characteristics of this alloy to affect its oxidation resistance. Specimens with both low level and high level cold works showed a high fraction of special grain boundaries, and were tested for supercritical water oxidation resistance at 500 °C and 24 MPa. Both GBE and as-received samples exhibited mass gain followed by mass loss during 10 weeks of exposure, but the normalized mass change was small and less than 0.12 mg/cm2. GBE samples showed better oxide layer retention compared to the as-received sample. XRD results indicate that nickel oxide, chromium oxide, and spinel oxide were the three main types of oxides that form on as-received and GBE alloy 690. Three distinct regions were identified on the oxidized surface: a flat region with oxide flakes aligning relatively parallel to the surface, a rough region with polygon-type oxide particles randomly distributed on the surface, and a region with aggregated oxide flakes perpendicular to the surface. The flat region of oxidation consisted of (1 1 1) orientated oxide spinel flakes formed on (1 1 1) oriented alloy 690 grains. The flat oxide region was thinner and showed better oxide adhesion compared to the rough region. Chromium oxidation was found only at random grain boundaries, leading to formation of thick Cr2O3 layer on the surface and chromium depletion underneath. None of this oxidation was found at low angle or special boundaries. The chromium oxidation was attributed to fast chromium diffusion through random boundaries and mechanically deformed regions such as scratches left after polishing. It is envisioned that the oxidation behavior of alloy 690 in supercritical water can be tailored by microstructure

  16. The Effect of 24c-Site (A) Cation Substitution on the Tetragonal-Cubic Phase Transition in Li7-xLa3-xAxZr2O12 Garnet-Based Ceramic Electrolyte

    DTIC Science & Technology

    2013-01-01

    with Al [16,20]. In KrogereVink notation, the relationships for Ta and Nb substitution for Zr are as follows [20,22,23]: Ta$ Zr ¼ V0Li (3) Nb ...garnet phase. < CeO2 precipitation at grain boundaries increases grain boundary resistance . < Super-valent cation substitution likely stabilizes the...Introduction Li-ion batteries have played a vital role in the development of current generation mobile devices, microelectronics and electric vehicles [1]. Due

  17. Photoconductivity induced by nanoparticle segregated grain-boundary in spark plasma sintered BiFeO3

    NASA Astrophysics Data System (ADS)

    Nandy, Subhajit; Mocherla, Pavana S. V.; Sudakar, C.

    2017-05-01

    Photoconductivity studies on spark plasma sintered BiFeO3 samples with two contrasting morphologies, viz., nanoparticle-segregated grain boundary (BFO-AP) and clean grain boundary (BFO-AA), show that their photo-response is largely influenced by the grain boundary defects. Impedance analyses at 300 K and 573 K clearly demarcate the contributions from grain, grain-boundary, and the nanoparticle-segregated grain-boundary conductivities. I-V characteristics under 1 sun illumination show one order of higher conductivity for BFO-AP, whereas conductivity decreases for BFO-AA sample. Larger photocurrent in BFO-AP is attributed to the extra conduction path provided by oxygen vacancies on the nanoparticle surfaces residing at the grain boundaries. Creation of photo-induced traps under illumination and the absence of surface conduction channels in BFO-AA are surmised to result in a decreased conductivity on illumination.

  18. Grain-Boundary Resistance in Copper Interconnects: From an Atomistic Model to a Neural Network

    NASA Astrophysics Data System (ADS)

    Valencia, Daniel; Wilson, Evan; Jiang, Zhengping; Valencia-Zapata, Gustavo A.; Wang, Kuang-Chung; Klimeck, Gerhard; Povolotskyi, Michael

    2018-04-01

    Orientation effects on the specific resistance of copper grain boundaries are studied systematically with two different atomistic tight-binding methods. A methodology is developed to model the specific resistance of grain boundaries in the ballistic limit using the embedded atom model, tight- binding methods, and nonequilibrium Green's functions. The methodology is validated against first-principles calculations for thin films with a single coincident grain boundary, with 6.4% deviation in the specific resistance. A statistical ensemble of 600 large, random structures with grains is studied. For structures with three grains, it is found that the distribution of specific resistances is close to normal. Finally, a compact model for grain-boundary-specific resistance is constructed based on a neural network.

  19. Grain Boundary Engineering the Mechanical Properties of Allvac 718Plus(Trademark) Superalloy

    NASA Technical Reports Server (NTRS)

    Gabb, Timothy P.; Telesman, Jack; Garg, Anita; Lin, Peter; Provenzano, virgil; Heard, Robert; Miller, Herbert M.

    2010-01-01

    Grain Boundary Engineering can enhance the population of structurally-ordered "low S" Coincidence Site Lattice (CSL) grain boundaries in the microstructure. In some alloys, these "special" grain boundaries have been reported to improve overall resistance to corrosion, oxidation, and creep resistance. Such improvements could be quite beneficial for superalloys, especially in conditions which encourage damage and cracking at grain boundaries. Therefore, the effects of GBE processing on high-temperature mechanical properties of the cast and wrought superalloy Allvac 718Plus (Allvac ATI) were screened. Bar sections were subjected to varied GBE processing, and then consistently heat treated, machined, and tested at 650 C. Creep, tensile stress relaxation, and dwell fatigue crack growth tests were performed. The influences of GBE processing on microstructure, mechanical properties, and associated failure modes are discussed.

  20. Highly-translucent, strong and aging-resistant 3Y-TZP ceramics for dental restoration by grain boundary segregation.

    PubMed

    Zhang, Fei; Vanmeensel, Kim; Batuk, Maria; Hadermann, Joke; Inokoshi, Masanao; Van Meerbeek, Bart; Naert, Ignace; Vleugels, Jef

    2015-04-01

    Latest trends in dental restorative ceramics involve the development of full-contour 3Y-TZP ceramics which can avoid chipping of veneering porcelains. Among the challenges are the low translucency and the hydrothermal stability of 3Y-TZP ceramics. In this work, different trivalent oxides (Al2O3, Sc2O3, Nd2O3 and La2O3) were selected to dope 3Y-TZP ceramics. Results show that dopant segregation was a key factor to design hydrothermally stable and high-translucent 3Y-TZP ceramics and the cation dopant radius could be used as a controlling parameter. A large trivalent dopant, oversized as compared to Zr(4+), exhibiting strong segregation at the ZrO2 grain boundary was preferred. The introduction of 0.2 mol% La2O3 in conventional 0.1-0.25 wt.% Al2O3-doped 3Y-TZP resulted in an excellent combination of high translucency and superior hydrothermal stability, while retaining excellent mechanical properties. Copyright © 2015 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

  1. Subthreshold characteristics of pentacene field-effect transistors influenced by grain boundaries

    NASA Astrophysics Data System (ADS)

    Park, Jaehoon; Jeong, Ye-Sul; Park, Kun-Sik; Do, Lee-Mi; Bae, Jin-Hyuk; Sun Choi, Jong; Pearson, Christopher; Petty, Michael

    2012-05-01

    Grain boundaries in polycrystalline pentacene films significantly affect the electrical characteristics of pentacene field-effect transistors (FETs). Upon reversal of the gate voltage sweep direction, pentacene FETs exhibited hysteretic behaviours in the subthreshold region, which was more pronounced for the FET having smaller pentacene grains. No shift in the flat-band voltage of the metal-insulator-semiconductor capacitor elucidates that the observed hysteresis was mainly caused by the influence of localized trap states existing at pentacene grain boundaries. From the results of continuous on/off switching operation of the pentacene FETs, hole depletion during the off period is found to be limited by pentacene grain boundaries. It is suggested that the polycrystalline nature of a pentacene film plays an important role on the dynamic characteristics of pentacene FETs.

  2. Effect of irradiation on mechanical properties of symmetrical grain boundaries investigated by atomic simulations

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Wang, X. Y.; Gao, N.; Setyawan, W.

    Tensile response of irradiated symmetric grain boundaries to externally applied strain has been studied using atomic simulation methods. The absorption of irradiation induced defects by grain boundaries has been confirmed to degrade the mechanical properties of grain boundaries through the change of its under- taken deformation mechanism. Atomic rearrangement, the formations of a stress accumulation region and vacancy-rich zone and the nucleation and movement of dislocations under stress effect have been observed after the displacement cascades in grain boundaries, which are considered as main reasons to induce above degradation. These results suggest the necessity of considering both trap- ping efficiencymore » to defects and the mechanical property change of irradiated grain boundaries for further development of radiation resistant materials.« less

  3. An Analysis of Hole Trapping at Grain Boundary or Poly-Si Floating-Body MOSFET.

    PubMed

    Jang, Taejin; Baek, Myung-Hyun; Kim, Hyungjin; Park, Byung-Gook

    2018-09-01

    In this paper, we demonstrate the characteristics of the floating body effect of poly-silicon with grain boundary by SENTAURUS™ TCAD simulation. As drain voltage increases, impact ionization occurs at the drain-channel junction. And these holes created by impact ionization are deposited on the bottom of the body to change the threshold voltage. This feature, the kink effect, is also observed in fully depleted silicon on insulator because grain boundary of the poly-silicon serve as a storage to trap the holes. We simulate the transfer curve depending on the density and position of the grain boundary. The trap density of the grain boundary affects the device characteristics significantly. However similar properties appear except where the grain boundary is located on the drain side.

  4. Reconstruction of 3d grain boundaries from rock thin sections, using polarised light

    NASA Astrophysics Data System (ADS)

    Markus Hammes, Daniel; Peternell, Mark

    2016-04-01

    Grain boundaries affect the physical and chemical properties of polycrystalline materials significantly by initiating reactions and collecting impurities (Birchenall, 1959), and play an essential role in recrystallization (Doherty et al. 1997). In particular, the shape and crystallographic orientation of grain boundaries reveal the deformation and annealing history of rocks (Kruhl and Peternell 2002, Kuntcheva et al. 2006). However, there is a lack of non-destructive and easy-to-use computer supported methods to determine grain boundary geometries in 3D. The only available instrument using optical light to measure grain boundary angles is still the polarising microscope with attached universal stage; operated manually and time-consuming in use. Here we present a new approach to determine 3d grain boundary orientations from 2D rock thin sections. The data is recorded by using an automatic fabric analyser microscope (Peternell et al., 2010). Due to its unique arrangement of 9 light directions the highest birefringence colour due to each light direction and crystal orientation (retardation) can be determined at each pixel in the field of view. Retardation profiles across grain boundaries enable the calculation of grain boundary angle and direction. The data for all positions separating the grains are combined and further processed. In combination with the lateral position of the grain boundary, acquired using the FAME software (Hammes and Peternell, in review), the data is used to reconstruct a 3d grain boundary model. The processing of data is almost fully automatic by using MATLAB®. Only minor manual input is required. The applicability was demonstrated on quartzite samples, but the method is not solely restricted on quartz grains and other birefringent polycrystalline materials could be used instead. References: Birchenall, C.E., 1959: Physical Metallurgy. McGraw-Hill, New York. Doherty, R.D., Hughes, D.A., Humphreys, F.J., Jonas, J.J., Juul Jensen, D., Kassner, M

  5. SILICON CARBIDE GRAIN BOUNDARY DISTRIBUTIONS, IRRADIATION CONDITIONS, AND SILVER RETENTION IN IRRADIATED AGR-1 TRISO FUEL PARTICLES

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Lillo, T. M.; Rooyen, I. J.; Aguiar, J. A.

    Precession electron diffraction in the transmission electron microscope was used to map grain orientation and ultimately determine grain boundary misorientation angle distributions, relative fractions of grain boundary types (random high angle, low angle or coincident site lattice (CSL)-related boundaries) and the distributions of CSL-related grain boundaries in the SiC layer of irradiated TRISO-coated fuel particles. Two particles from the AGR-1 experiment exhibiting high Ag-110m retention (>80%) were compared to a particle exhibiting low Ag-110m retention (<19%). Irradiated particles with high Ag-110m retention exhibited a lower fraction of random, high angle grain boundaries compared to the low Ag-110m retention particle. Anmore » inverse relationship between the random, high angle grain boundary fraction and Ag-110m retention is found and is consistent with grain boundary percolation theory. Also, comparison of the grain boundary distributions with previously reported unirradiated grain boundary distributions, based on SEM-based EBSD for similarly fabricated particles, showed only small differences, i.e. a greater low angle grain boundary fraction in unirradiated SiC. It was, thus, concluded that SiC layers with grain boundary distributions susceptible to Ag-110m release were present prior to irradiation. Finally, irradiation parameters were found to have little effect on the association of fission product precipitates with specific grain boundary types.« less

  6. Grain boundary character, and carbide size and spatial distribution in a ternary nickel alloy

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Liu, H.; Gao, M.; Harlow, D.G.

    1995-06-01

    A preliminary investigation of the grain boundary character and its relationship to carbide distribution in a Ni-18Cr-18Fe ternary alloy was conducted. The results showed that there was a strong preference for the formation of {Sigma}3 (44.6%) and twin-related {Sigma}9 and {Sigma}27 CSL boundaries. If the coherent {Sigma}3{sub c} twin and the twin-related boundaries are excluded, then the distribution would consist of nearly 80% random (high angle) boundaries and about 20% CSL (with {Sigma} {<=} 49) boundaries. The size and spacing of grain boundary carbides were influenced by grain boundary {Sigma}; the carbides being smaller and more closely spaced on themore » {Sigma}1, {Sigma}9 and {Sigma}27 boundaries, and none could be resolved on the coherent {Sigma}3 twin boundaries. The results could be understood, in part, in terms of the influence of grain boundary energy, but the understanding is incomplete. Further studies are in progress and will be reported.« less

  7. Kinetics and thermodynamics associated with Bi adsorption transitions at Cu and Ni grain boundaries

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Tai, Kaiping; Feng, Lin; Dillon, Shen J.

    The grain boundary diffusivity of Au in Cu and Cu-Bi, and Cu in Ni and Ni-Bi are characterized by secondary ion mass spectroscopy depth profiling. Samples are equilibrated in a Bi containing atmosphere at temperatures above and below the onset of grain boundary adsorption transitions, sometimes called complexion transitions. A simple thermo-kinetic model is used to estimate the relative entropic contributions to the grain boundary energies. The results indicate that the entropy term plays a major role in promoting thermally and chemically induced grain boundary complexion transition.

  8. Grain neighbour effects on twin transmission in hexagonal close-packed materials

    DOE PAGES

    Arul Kumar, Mariyappan; Beyerlein, Irene Jane; McCabe, Rodney James; ...

    2016-12-19

    Materials with a hexagonal close-packed (hcp) crystal structure such as Mg, Ti and Zr are being used in the transportation, aerospace and nuclear industry, respectively. Material strength and formability are critical qualities for shaping these materials into parts and a pervasive deformation mechanism that significantly affects their formability is deformation twinning. The interaction between grain boundaries and twins has an important influence on the deformation behaviour and fracture of hcp metals. Here, statistical analysis of large data sets reveals that whether twins transmit across grain boundaries depends not only on crystallography but also strongly on the anisotropy in crystallographic slip.more » As a result, we show that increases in crystal plastic anisotropy enhance the probability of twin transmission by comparing the relative ease of twin transmission in hcp materials such as Mg, Zr and Ti.« less

  9. Effect of transition metal impurities on the strength of grain boundaries in vanadium

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Wu, Xuebang; Kong, Xiang-Shan; You, Yu-Wei

    2016-09-07

    Effects of 3d (Ti-Ni), 4d (Zr-Pd), and 5d (Hf-Pt) transition metal impurities on strength of two representative vanadium grain boundaries (GBs), symmetric Σ3(111) and asymmetric Σ5(210), were studied by first-principles calculations within the framework of the Rice-Wang thermodynamic model and within the computational tensile test. The desirable elements to increase the GB cohesion were predicted based on their segregation and strengthening behaviors across the different GB sites. It reveals that the elements Ti, Zr, Hf, Nb, and Ta are good choices for the GB cohesion enhancers. In addition, the GB strengthening by solutes is sensitive to the GB structures. Themore » elements Cr, Mn, Fe, Co, and Ni decrease the GB strength of the Σ3(111) GB but they can increase the cohesion of the Σ5(210) GB. Furthermore, the origin of Ti-induced change of the GB strength was uncovered by analyzing the atomic bonds and electronic structures as well as the tensile strength. This work provides a theoretical guidance to screen promising alloying elements in V-based materials with improved resistance to GB decohesion and also helps us to understand the formation mechanism of Ti-rich precipitates in the V-Cr-Ti alloys under neutron or ion irradiation environments.« less

  10. Cellular interface morphologies in directional solidification. II - The effect of grain boundaries

    NASA Technical Reports Server (NTRS)

    Ungar, Lyle H.; Brown, Robert A.

    1984-01-01

    A singular perturbation analysis valid for small grain-boundary slopes is used with the one-sided model for solidification to show that grain boundaries introduce imperfections into the symmetry of the developing cellular interfaces which rupture the junction between the family of planar shapes and the bifurcating cellular families. Undulating interfaces are shown to develop first near grain boundaries, and to evolve with decreasing temperature gradient either by a smooth transition from the almost planar family or by a sudden jump to moderate-amplitude cellular forms, depending on the growth rate.

  11. Determination of grain boundary mobility during recrystallization by statistical evaluation of electron backscatter diffraction measurements

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Basu, I., E-mail: basu@imm.rwth-aachen.de; Chen, M.; Loeck, M.

    One of the key aspects influencing microstructural design pathways in metallic systems is grain boundary motion. The present work introduces a method by means of which direct measurement of grain boundary mobility vs. misorientation dependence is made possible. The technique utilizes datasets acquired by means of serial electron backscatter diffraction (EBSD) measurements. The experimental EBSD measurements are collectively analyzed, whereby datasets were used to obtain grain boundary mobility and grain aspect ratio with respect to grain boundary misorientation. The proposed method is further validated using cellular automata (CA) simulations. Single crystal aluminium was cold rolled and scratched in order tomore » nucleate random orientations. Subsequent annealing at 300 °C resulted in grains growing, in the direction normal to the scratch, into a single deformed orientation. Growth selection was observed, wherein the boundaries with misorientations close to Σ7 CSL orientation relationship (38° 〈111〉) migrated considerably faster. The obtained boundary mobility distribution exhibited a non-monotonic behavior with a maximum corresponding to misorientation of 38° ± 2° about 〈111〉 axes ± 4°, which was 10–100 times higher than the mobility values of random high angle boundaries. Correlation with the grain aspect ratio values indicated a strong growth anisotropy displayed by the fast growing grains. The observations have been discussed in terms of the influence of grain boundary character on grain boundary motion during recrystallization. - Highlights: • Statistical microstructure method to measure grain boundary mobility during recrystallization • Method implementation independent of material or crystal structure • Mobility of the Σ7 boundaries in 5N Al was calculated as 4.7 × 10{sup –8} m{sup 4}/J ⋅ s. • Pronounced growth selection in the recrystallizing nuclei in Al • Boundary mobility values during recrystallization 2–3 orders

  12. Electrical characterization of grain boundaries of CZTS thin films using conductive atomic force microscopy techniques

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Muhunthan, N.; Singh, Om Pal; Toutam, Vijaykumar, E-mail: toutamvk@nplindia.org

    2015-10-15

    Graphical abstract: Experimental setup for conducting AFM (C-AFM). - Highlights: • Cu{sub 2}ZnSnS{sub 4} (CZTS) thin film was grown by reactive co-sputtering. • The electronic properties were probed using conducting atomic force microscope, scanning Kelvin probe microscopy and scanning capacitance microscopy. • C-AFM current flow mainly through grain boundaries rather than grain interiors. • SKPM indicated higher potential along the GBs compared to grain interiors. • The SCM explains that charge separation takes place at the interface of grain and grain boundary. - Abstract: Electrical characterization of grain boundaries (GB) of Cu-deficient CZTS (Copper Zinc Tin Sulfide) thin films wasmore » done using atomic force microscopic (AFM) techniques like Conductive atomic force microscopy (CAFM), Kelvin probe force microscopy (KPFM) and scanning capacitance microscopy (SCM). Absorbance spectroscopy was done for optical band gap calculations and Raman, XRD and EDS for structural and compositional characterization. Hall measurements were done for estimation of carrier mobility. CAFM and KPFM measurements showed that the currents flow mainly through grain boundaries (GB) rather than grain interiors. SCM results showed that charge separation mainly occurs at the interface of grain and grain boundaries and not all along the grain boundaries.« less

  13. On the small angle twist sub-grain boundaries in Ti3AlC2.

    PubMed

    Zhang, Hui; Zhang, Chao; Hu, Tao; Zhan, Xun; Wang, Xiaohui; Zhou, Yanchun

    2016-04-01

    Tilt-dominated grain boundaries have been investigated in depth in the deformation of MAX phases. In stark contrast, another important type of grain boundaries, twist grain boundaries, have long been overlooked. Here, we report on the observation of small angle twist sub-grain boundaries in a typical MAX phase Ti3AlC2 compressed at 1200 °C, which comprise hexagonal screw dislocation networks formed by basal dislocation reactions. By first-principles investigations on atomic-scale deformation and general stacking fault energy landscapes, it is unequivocally demonstrated that the twist sub-grain boundaries are most likely located between Al and Ti4f (Ti located at the 4f Wyckoff sites of P63/mmc) layers, with breaking of the weakly bonded Al-Ti4f. The twist angle increases with the increase of deformation and is estimated to be around 0.5° for a deformation of 26%. This work may shed light on sub-grain boundaries of MAX phases, and provide fundamental information for future atomic-scale simulations.

  14. Grain-boundary type and distribution in silicon carbide coatings and wafers

    NASA Astrophysics Data System (ADS)

    Cancino-Trejo, Felix; López-Honorato, Eddie; Walker, Ross C.; Ferrer, Romelia Salomon

    2018-03-01

    Silicon carbide is the main diffusion barrier against metallic fission products in TRISO (tristructural isotropic) coated fuel particles. The explanation of the accelerated diffusion of silver through SiC has remained a challenge for more than four decades. Although, it is now well accepted that silver diffuse through SiC by grain boundary diffusion, little is known about the characteristics of the grain boundaries in SiC and how these change depending on the type of sample. In this work five different types (coatings and wafers) of SiC produced by chemical vapor deposition were characterized by electron backscatter diffraction (EBSD). The SiC in TRISO particles had a higher concentration of high angle grain boundaries (aprox. 70%) compared to SiC wafers, which ranged between 30 and 60%. Similarly, SiC wafers had a higher concentration of low angle grain boundaries ranging between 15 and 30%, whereas TRISO particles only reached values of around 7%. The same trend remained when comparing the content of coincidence site lattice (CSL) boundaries, since SiC wafers showed a concentration of more than 30%, whilst TRISO particles had contents of around 20%. In all samples the largest fractions of CSL boundaries (3 ≤ Σ ≤ 17) were the Σ3 boundaries. We show that there are important differences between the SiC in TRISO particles and SiC wafers which could explain some of the differences observed in diffusion experiments in the literature.

  15. Grain Boundary Conformed Volumetric Mesh Generation from a Three-Dimensional Voxellated Polycrystalline Microstructure

    NASA Astrophysics Data System (ADS)

    Lee, Myeong-Jin; Jeon, Young-Ju; Son, Ga-Eun; Sung, Sihwa; Kim, Ju-Young; Han, Heung Nam; Cho, Soo Gyeong; Jung, Sang-Hyun; Lee, Sukbin

    2018-03-01

    We present a new comprehensive scheme for generating grain boundary conformed, volumetric mesh elements from a three-dimensional voxellated polycrystalline microstructure. From the voxellated image of a polycrystalline microstructure obtained from the Monte Carlo Potts model in the context of isotropic normal grain growth simulation, its grain boundary network is approximated as a curvature-maintained conformal triangular surface mesh using a set of in-house codes. In order to improve the surface mesh quality and to adjust mesh resolution, various re-meshing techniques in a commercial software are applied to the approximated grain boundary mesh. It is found that the aspect ratio, the minimum angle and the Jacobian value of the re-meshed surface triangular mesh are successfully improved. Using such an enhanced surface mesh, conformal volumetric tetrahedral elements of the polycrystalline microstructure are created using a commercial software, again. The resultant mesh seamlessly retains the short- and long-range curvature of grain boundaries and junctions as well as the realistic morphology of the grains inside the polycrystal. It is noted that the proposed scheme is the first to successfully generate three-dimensional mesh elements for polycrystals with high enough quality to be used for the microstructure-based finite element analysis, while the realistic characteristics of grain boundaries and grains are maintained from the corresponding voxellated microstructure image.

  16. Grain Boundary Conformed Volumetric Mesh Generation from a Three-Dimensional Voxellated Polycrystalline Microstructure

    NASA Astrophysics Data System (ADS)

    Lee, Myeong-Jin; Jeon, Young-Ju; Son, Ga-Eun; Sung, Sihwa; Kim, Ju-Young; Han, Heung Nam; Cho, Soo Gyeong; Jung, Sang-Hyun; Lee, Sukbin

    2018-07-01

    We present a new comprehensive scheme for generating grain boundary conformed, volumetric mesh elements from a three-dimensional voxellated polycrystalline microstructure. From the voxellated image of a polycrystalline microstructure obtained from the Monte Carlo Potts model in the context of isotropic normal grain growth simulation, its grain boundary network is approximated as a curvature-maintained conformal triangular surface mesh using a set of in-house codes. In order to improve the surface mesh quality and to adjust mesh resolution, various re-meshing techniques in a commercial software are applied to the approximated grain boundary mesh. It is found that the aspect ratio, the minimum angle and the Jacobian value of the re-meshed surface triangular mesh are successfully improved. Using such an enhanced surface mesh, conformal volumetric tetrahedral elements of the polycrystalline microstructure are created using a commercial software, again. The resultant mesh seamlessly retains the short- and long-range curvature of grain boundaries and junctions as well as the realistic morphology of the grains inside the polycrystal. It is noted that the proposed scheme is the first to successfully generate three-dimensional mesh elements for polycrystals with high enough quality to be used for the microstructure-based finite element analysis, while the realistic characteristics of grain boundaries and grains are maintained from the corresponding voxellated microstructure image.

  17. Modeling of stresses at grain boundaries with respect to occurrence of stress corrosion cracking

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Kozaczek, K.J.; Sinharoy, A.; Ruud, C.O.

    The distributions of elastic stresses/strains in the grain boundary regions were studied by the analytical and the finite element models. The grain boundaries represent the sites where stress concentration occurs as a result of discontinuity of elastic properties across the grain boundary and the presence of second phase particles elastically different from the surrounding matrix grains. A quantitative analysis of those stresses for steels and nickel based alloys showed that the stress concentrations in the grain boundary regions are high enough to cause a local microplastic deformation even when the material is in the macroscopic elastic regime. The stress redistributionmore » as a result of such a plastic deformation was discussed.« less

  18. A three-dimensional polyhedral unit model for grain boundary structure in fcc metals

    NASA Astrophysics Data System (ADS)

    Banadaki, Arash Dehghan; Patala, Srikanth

    2017-03-01

    One of the biggest challenges in developing truly bottom-up models for the performance of polycrystalline materials is the lack of robust quantitative structure-property relationships for interfaces. As a first step in analyzing such relationships, we present a polyhedral unit model to classify the geometrical nature of atomic packing along grain boundaries. While the atomic structure in disordered systems has been a topic of interest for many decades, geometrical analyses of grain boundaries has proven to be particularly challenging because of the wide range of structures that are possible depending on the underlying macroscopic crystallographic character. In this article, we propose an algorithm that can partition the atomic structure into a connected array of three-dimensional polyhedra, and thus, present a three-dimensional polyhedral unit model for grain boundaries. A point-pattern matching algorithm is also provided for quantifying the distortions of the observed grain boundary polyhedral units. The polyhedral unit model is robust enough to capture the structure of high-Σ, mixed character interfaces and, hence, provides a geometric tool for comparing grain boundary structures across the five-parameter crystallographic phase-space. Since the obtained polyhedral units circumscribe the voids present in the structure, such a description provides valuable information concerning segregation sites within the grain boundary. We anticipate that this technique will serve as a powerful tool in the analysis of grain boundary structure. The polyhedral unit model is also applicable to a wide array of material systems as the proposed algorithm is not limited by the underlying lattice structure.

  19. Formation of intra-island grain boundaries in pentacene monolayers.

    PubMed

    Zhang, Jian; Wu, Yu; Duhm, Steffen; Rabe, Jürgen P; Rudolf, Petra; Koch, Norbert

    2011-12-21

    To assess the formation of intra-island grain boundaries during the early stages of pentacene film growth, we studied sub-monolayers of pentacene on pristine silicon oxide and silicon oxide with high pinning centre density (induced by UV/O(3) treatment). We investigated the influence of the kinetic energy of the impinging molecules on the sub-monolayer growth by comparing organic molecular beam deposition (OMBD) and supersonic molecular beam deposition (SuMBD). For pentacene films fabricated by OMBD, higher pentacene island-density and higher polycrystalline island density were observed on UV/O(3)-treated silicon oxide as compared to pristine silicon oxide. Pentacene films deposited by SuMBD exhibited about one order of magnitude lower island- and polycrystalline island densities compared to OMBD, on both types of substrates. Our results suggest that polycrystalline growth of single islands on amorphous silicon oxide is facilitated by structural/chemical surface pinning centres, which act as nucleation centres for multiple grain formation in a single island. Furthermore, the overall lower intra-island grain boundary density in pentacene films fabricated by SuMBD reduces the number of charge carrier trapping sites specific to grain boundaries and should thus help achieving higher charge carrier mobilities, which are advantageous for their use in organic thin-film transistors.

  20. Comparison of microstructure of superplastically deformed synthetic materials and ultramylonite: Coalescence of secondary mineral grains via grain boundary sliding

    NASA Astrophysics Data System (ADS)

    Hiraga, T.; Miyazaki, T.; Tasaka, M.; Yoshida, H.

    2011-12-01

    Using very fine-grained aggregates of forsterite containing ~10vol% secondary mineral phase such as periclase and enstatite, we have been able to demonstrate their superplascity, that is, achievement of more than a few 100 % tensile strain (Hiraga et al. 2010). Superplastic deformation is commonly considered to proceed via grain boundary sliding (GBS) which results in grain switching in the samples. Hiraga et al. (2010) succeeded in detecting the operation of GBS from observing the coalescence of grains of secondary phase in superplastically deformed samples. The secondary phase pins the motion of grain boundaries of the primary phase; however, the reduction of the number of the grains of secondary phase due to their coalescence allows grain growth of the primary phase. We analyzed the relationships between grain size of the primary and secondary phases, between strain and grain size, and between strain and the number of coalesced grains in the superplastically deformed samples. The results supports participation of all the grains of the primary phase in grain switching process indicating that the grain boundary sliding accommodates almost entire strain during the deformation. Mechanical properties of these materials such as their stress and grain size exponents of 1-2 do not conflict this conclusion. We applied the relationships obtained from analyzing superplastic materials to the microstructure of the natural samples, which has been considered to have deformed via grain boundary sliding, that is, ultramylonite. The microstructure of greenschist-grade ultramylonite reported by Fliervoet et al. (1997) was analyzed. Distributions of the mineral phases (i.e., quartz, plagioclase, K-feldspar and biotite) show distinct coalescence of the same mineral phases in the direction almost perpendicular to the foliation of the rock. The number of coalesced grains indicates that the strain that rock experienced is > 2. [reference] Hiraga et al. (2010) Nature 468, 1091

  1. Pore and grain boundary migration under a temperature gradient: A phase-field model study

    DOE PAGES

    Biner, S. B.

    2016-03-16

    In this study, the collective migration behavior of pores and grain boundaries under a temperature gradient is studied for simple single crystal, bi-crystal and polycrystal configurations with a phase-field model formulism. For simulation of the microstructure of solids, composed of pores and grain boundaries, the results indicate that not only the volume fraction of pores, but also its spatial partitioning between the grain boundary junctions and the grain boundary segments appears to be important. In addition to various physical properties, the evolution kinetics, under given temperature gradients, will be strongly influenced with the initial morphology of a poly-crystalline microstructure.

  2. Testing thermal gradient driving force for grain boundary migration using molecular dynamics simulations

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Bai, Xian-Ming; Zhang, Yongfeng; Tonks, Michael R.

    2015-02-01

    Strong thermal gradients in low-thermal-conductivity ceramics may drive extended defects, such as grain boundaries and voids, to migrate in preferential directions. In this work, molecular dynamics simulations are conducted to study thermal gradient driven grain boundary migration and to verify a previously proposed thermal gradient driving force equation, using uranium dioxide as a model system. It is found that a thermal gradient drives grain boundaries to migrate up the gradient and the migration velocity increases under a constant gradient owing to the increase in mobility with temperature. Different grain boundaries migrate at very different rates due to their different intrinsicmore » mobilities. The extracted mobilities from the thermal gradient driven simulations are compared with those calculated from two other well-established methods and good agreement between the three different methods is found, demonstrating that the theoretical equation of the thermal gradient driving force is valid, although a correction of one input parameter should be made. The discrepancy in the grain boundary mobilities between modeling and experiments is also discussed.« less

  3. Continuum understanding of twin formation near grain boundaries of FCC metals with low stacking fault energy

    NASA Astrophysics Data System (ADS)

    Jung, Jaimyun; Yoon, Jae Ik; Kim, Jung Gi; Latypov, Marat I.; Kim, Jin You; Kim, Hyoung Seop

    2017-12-01

    Deformation twinning from grain boundaries is often observed in face-centered cubic metals with low stacking fault energy. One of the possible factors that contribute to twinning origination from grain boundaries is the intergranular interactions during deformation. Nonetheless, the influence of mechanical interaction among grains on twin evolution has not been fully understood. In spite of extensive experimental and modeling efforts on correlating microstructural features with their twinning behavior, a clear relation among the large aggregate of grains is still lacking. In this work, we characterize the micromechanics of grain-to-grain interactions that contribute to twin evolution by investigating the mechanical twins near grain boundaries using a full-field crystal plasticity simulation of a twinning-induced plasticity steel deformed in uniaxial tension at room temperature. Microstructures are first observed through electron backscatter diffraction technique to obtain data to reconstruct a statistically equivalent microstructure through synthetic microstructure building. Grain-to-grain micromechanical response is analyzed to assess the collective twinning behavior of the microstructural volume element under tensile deformation. Examination of the simulated results reveal that grain interactions are capable of changing the local mechanical behavior near grain boundaries by transferring strain across grain boundary or localizing strain near grain boundary.

  4. High strength Sn-Mo-Nb-Zr alloy tubes and method of making same

    DOEpatents

    Cheadle, Brian A.

    1977-01-01

    Tubes for use in nuclear reactors fabricated from a quaternary alloy comprising 2.5-4.0 wt% Sn, 0.5-1.5 wt% Mo, 0.5-1.5 wt% Nb, balance essentially Zr. The tubes are fabricated by a process of hot extrusion, heat treatment, cold working to size and age hardening, so as to produce a microstructure comprising elongated .alpha. grains with an acicular transformed .beta. grain boundary phase.

  5. Migration of grain boundaries and triple junctions in high-purity aluminum during annealing after slight cold rolling

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Yin, Wenhong; School of Mechanical Engineering, Shandong University of Technology, Zibo 255049; Wang, Weiguo, E-mail: wang_weiguo@vip.163.com

    Grain orientations and grain boundary migrations near triple junctions in a high purity aluminum were analyzed by electron back scattered diffraction. The results indicate that there are good correlations between the Schmid factors or Taylor factors and the misorientation values of point to original point in grains near the triple junctions in a slightly deformed sample. Grains with higher Schmid factors or lower Taylor factors typically correspond to higher misorientation values near the triple junctions. In a subsequent annealing at 400 °C, both grain boundaries and triple junctions migrate, but the former leave ghost lines. During such migration, a grainmore » boundary grows from the grain with lower Schmid factor (higher Taylor factor) into the grain with higher Schmid factor (lower Taylor factor). Usually, the amount of migration of a grain boundary is considerably greater than that of a triple junction, and the grain boundary becomes more curved after migration. These observations indicate that the triple junctions have drag effects on grain boundary migration. - Highlights: • Polycrystalline aluminum with fine grains about 30 μm were used. • Off-line in situ EBSD was used to identify TJs before and after annealing. • Grains with higher SFs have higher misorientation values near TJs after deformation. • Grain boundaries grow from hard grains into soft grains during annealing. • Triple junctions have drag effects on grain boundaries migration.« less

  6. Atomic structure and electronic properties of MgO grain boundaries in tunnelling magnetoresistive devices

    PubMed Central

    Bean, Jonathan J.; Saito, Mitsuhiro; Fukami, Shunsuke; Sato, Hideo; Ikeda, Shoji; Ohno, Hideo; Ikuhara, Yuichi; McKenna, Keith P.

    2017-01-01

    Polycrystalline metal oxides find diverse applications in areas such as nanoelectronics, photovoltaics and catalysis. Although grain boundary defects are ubiquitous their structure and electronic properties are very poorly understood since it is extremely challenging to probe the structure of buried interfaces directly. In this paper we combine novel plan-view high-resolution transmission electron microscopy and first principles calculations to provide atomic level understanding of the structure and properties of grain boundaries in the barrier layer of a magnetic tunnel junction. We show that the highly [001] textured MgO films contain numerous tilt grain boundaries. First principles calculations reveal how these grain boundaries are associated with locally reduced band gaps (by up to 3 eV). Using a simple model we show how shunting a proportion of the tunnelling current through grain boundaries imposes limits on the maximum magnetoresistance that can be achieved in devices. PMID:28374755

  7. Coercivity degradation caused by inhomogeneous grain boundaries in sintered Nd-Fe-B permanent magnets

    NASA Astrophysics Data System (ADS)

    Chen, Hansheng; Yun, Fan; Qu, Jiangtao; Li, Yingfei; Cheng, Zhenxiang; Fang, Ruhao; Ye, Zhixiao; Ringer, Simon P.; Zheng, Rongkun

    2018-05-01

    Quantitative correlation between intrinsic coercivity and grain boundaries in three dimensions is critical to further improve the performance of sintered Nd-Fe-B permanent magnets. Here, we quantitatively reveal the local composition variation across and especially along grain boundaries using the powerful atomic-scale analysis technique known as atom probe tomography. We also estimate the saturation magnetization, magnetocrystalline anisotropy constant, and exchange stiffness of the grain boundaries on the basis of the experimentally determined structure and composition. Finally, using micromagnetic simulations, we quantify the intrinsic coercivity degradation caused by inhomogeneous grain boundaries. This approach can be applied to other magnetic materials for the analysis and optimization of magnetic properties.

  8. Relations and interactions between twinning and grain boundaries in hexagonal close-packed structures

    NASA Astrophysics Data System (ADS)

    Barrett, Christopher Duncan

    Improving the formability and crashworthiness of wrought magnesium alloys are the two biggest challenges in current magnesium technology. Magnesium is the best material candidate for enabling required improvements in fuel economy of combustion engines and increases in ranges of electric vehicles. In hexagonal closed-packed (HCP) structures, effects of grain size/morphology and crystallographic texture are particularly important. Prior research has established a general understanding of the dependences of strength and strain anisotropy on grain morphology and texture. Unfortunately, deformation, recrystallization, and grain growth strategies that control the microstructures and textures of cubic metals and alloys have not generally worked for HCPs. For example, in Magnesium, the deformation texture induced by primary forming operations (rolling, extrusion, etc.) is not randomized by recrystallization and may strengthen during grain growth. A strong texture reduces formability during secondary forming (stamping, bending, hemming etc.) Thus, the inability to randomize texture has impeded the implementation of magnesium alloys in engineering applications. When rare earth solutes are added to magnesium alloys, distinct new textures are derived. However, `rare earth texture' derivation remains insufficiently explained. Currently, it is hypothesized that unknown mechanisms of alloy processing are at work, arising from the effects of grain boundary intrinsic defect structures on microstructural evolution. This dissertation is a comprehensive attempt to identify formal methodologies of analyzing the behavior of grain boundaries in magnesium. We focus particularly on twin boundaries and asymmetric tilt grain boundaries using molecular dynamics. We begin by exploring twin nucleation in magnesium single crystals, elucidating effects of heterogeneities on twin nucleation and their relationships with concurrent slip. These efforts highlighted the necessity of imperfections to

  9. Understanding luminescence properties of grain boundaries in GaN thin films and their atomistic origin

    NASA Astrophysics Data System (ADS)

    Yoo, Hyobin; Yoon, Sangmoon; Chung, Kunook; Kang, Seoung-Hun; Kwon, Young-Kyun; Yi, Gyu-Chul; Kim, Miyoung

    2018-03-01

    We report our findings on the optical properties of grain boundaries in GaN films grown on graphene layers and discuss their atomistic origin. We combine electron backscatter diffraction with cathodoluminescence to directly correlate the structural defects with their optical properties, enabling the high-precision local luminescence measurement of the grain boundaries in GaN films. To further understand the atomistic origin of the luminescence properties, we carefully probed atomic core structures of the grain boundaries by exploiting aberration-corrected scanning transmission electron microscopy. The atomic core structures of grain boundaries show different ordering behaviors compared with those observed previously in threading dislocations. Energetics of the grain boundary core structures and their correlation with electronic structures were studied by first principles calculation.

  10. An improved procedure for determining grain boundary diffusion coefficients from averaged concentration profiles

    NASA Astrophysics Data System (ADS)

    Gryaznov, D.; Fleig, J.; Maier, J.

    2008-03-01

    Whipple's solution of the problem of grain boundary diffusion and Le Claire's relation, which is often used to determine grain boundary diffusion coefficients, are examined for a broad range of ratios of grain boundary to bulk diffusivities Δ and diffusion times t. Different reasons leading to errors in determining the grain boundary diffusivity (DGB) when using Le Claire's relation are discussed. It is shown that nonlinearities of the diffusion profiles in lnCav-y6/5 plots and deviations from "Le Claire's constant" (-0.78) are the major error sources (Cav=averaged concentration, y =coordinate in diffusion direction). An improved relation (replacing Le Claire's constant) is suggested for analyzing diffusion profiles particularly suited for small diffusion lengths (short times) as often required in diffusion experiments on nanocrystalline materials.

  11. Effect of Heat Treatments on Microstructures and Tensile Properties of Cu-3 wt%Ag-0.5 wt%Zr Alloy

    NASA Astrophysics Data System (ADS)

    Chen, Gang; Wang, ChuanJie; Zhang, Ying; Yi, Cen; Zhang, Peng

    2018-03-01

    The microstructures and tensile properties of Cu-3 wt%Ag-0.5 wt%Zr alloy sheets under different aging treatments are investigated in this research. As one kind of precipitate, Ag nanoparticles with coherent orientation relationship with matrix precipitate. However, after the peak-age point, most of Ag nanoparticles grow into short rod shape with the interface translating to semi-coherent, which leads to the lower strength of over-aging sample. The yield strength is estimated by considering solid solute, grain boundary and precipitation strengthening mechanisms. The result shows that the Ag precipitates provide the main strengthening role. Then a constitutive equation representing the evolution of dislocation density with plastic strain is built by considering work-hardening behavior coming from shearable and non-shearable precipitates which is mainly the particles containing Zr. The flow stress contributed by shearable particle hardening is higher than that of non-shearable one. Due to the coarsening of grain boundary precipitates and low rate of damage accumulation of these non-shearable particles, the micro-cracks nucleate easily at grain boundary which leads to intergranular fracture.

  12. Hydrogen behaviour at twist {110} grain boundaries in α-Fe

    NASA Astrophysics Data System (ADS)

    McEniry, Eunan J.; Hickel, Tilmann; Neugebauer, Jörg

    2017-06-01

    The behaviour of hydrogen at structural defects such as grain boundaries plays a critical role in the phenomenon of hydrogen embrittlement. However, characterization of the energetics and diffusion of hydrogen in the vicinity of such extended defects using conventional ab initio techniques is challenging due to the relatively large system sizes required when dealing with realistic grain boundary geometries. In order to be able to access the required system sizes, as well as high-throughput testing of a large number of configurations, while remaining within a quantum-mechanical framework, an environmental tight-binding model for the iron-hydrogen system has been developed. The resulting model is applied to study the behaviour of hydrogen at a class of low-energy {110}-terminated twist grain boundaries in α-Fe. We find that, for particular Σ values within the coincidence site lattice description, the atomic geometry at the interface plane provides extremely favourable trap sites for H, which also possess high escape barriers for diffusion. By contrast, via simulated tensile testing, weakly trapped hydrogen at the interface plane of the bulk-like Σ3 boundary acts as a `glue' for the boundary, increasing both the energetic barrier and the elongation to rupture. This article is part of the themed issue 'The challenges of hydrogen and metals'.

  13. Grain boundaries structures and wetting in doped silicon, nickel and copper

    NASA Astrophysics Data System (ADS)

    Meshinchi Asl, Kaveh

    This thesis reports a series of fundamental investigations of grain boundary wetting, adsorption and structural (phases) transitions in doped Ni, Cu and Si with technological relevance to liquid metal embrittlement, liquid metal corrosion and device applications. First, intrinsically ductile metals are prone to catastrophic failure when exposed to certain liquid metals, but the atomic level mechanism for this effect is not fully understood. A nickel sample infused with bismuth atoms was characterized and a bilayer interfacial phase that is the underlying cause of embrittlement was observed. In a second related study, we showed that addition of minor impurities can significantly enhance the intergranular penetration of bismuth based liquids in polycrystalline nickel and copper, thereby increasing the liquid metal corrosion rates. Furthermore, we extended a concept that was initially proposed in the Rice-Wang model for grain boundary embrittlement to explain our observations of the impurity-enhanced intergranular penetration of liquid metals. Finally, a grain-boundary transition from a bilayer to an intrinsic is observed in the Si-Au system. This observation directly shows that a grain boundary can exhibit a first-order "phase" transition, which often implies abrupt changes in properties.

  14. Defect and grain boundary scattering in tungsten: A combined theoretical and experimental study

    NASA Astrophysics Data System (ADS)

    Lanzillo, Nicholas A.; Dixit, Hemant; Milosevic, Erik; Niu, Chengyu; Carr, Adra V.; Oldiges, Phil; Raymond, Mark V.; Cho, Jin; Standaert, Theodorus E.; Kamineni, Vimal K.

    2018-04-01

    Several major electron scattering mechanisms in tungsten (W) are evaluated using a combination of first-principles density functional theory, a Non-Equilibrium Green's Function formalism, and thin film Kelvin 4-point sheet resistance measurements. The impact of grain boundary scattering is found to be roughly an order of magnitude larger than the impact of defect scattering. Ab initio simulations predict average grain boundary reflection coefficients for a number of twin grain boundaries to lie in the range r = 0.47 to r = 0.62, while experimental data can be fit to the empirical Mayadas-Schatzkes model with a comparable but slightly larger value of r = 0.69. The experimental and simulation data for grain boundary resistivity as a function of grain size show excellent agreement. These results provide crucial insights for understanding the impact of scaling of W-based contacts between active devices and back-end-of-line interconnects in next-generation semiconductor technology.

  15. Appling grain boundary engineering to Alloy 690 tube for enhancing intergranular corrosion resistance

    NASA Astrophysics Data System (ADS)

    Xia, Shuang; Li, Hui; Liu, Ting Guang; Zhou, Bang Xin

    2011-09-01

    The feasibility of applying the grain boundary engineering (GBE) processing to Alloy 690 tube manufacturing for improving the intergranular corrosion resistance was studied. Through small amount of deformation by cold drawing using a draw-bench on a production line and subsequent short time annealing at high temperature, the proportion of low Σ coincidence site lattice (CSL) grain boundaries of the Alloy 690 tube can be enhanced to about 75% which mainly were of Σ3 n ( n = 1, 2, 3, …) type. In this case, the grain boundary network (GBN) was featured by the formation of highly twinned large size grain-clusters produced by multiple twinning during recrystallization. All of the grains inside this kind of cluster had Σ3 n mutual misorientations, and hence all the boundaries inside the cluster were of Σ3 n type and formed many interconnected Σ3 n type triple junctions. The weight losses due to grain dropping during intergranular corrosion for the samples with the modified GBN were much less than that with conventional microstructure. Based on the characterization by scanning electron microscopy (SEM) and electron backscatter diffraction (EBSD) technique, it was shown that the highly twinned large size grain-cluster microstructure played a key role in enhancing the intergranular corrosion resistance: (1) the large grain-cluster can arrest the penetration of intergranular corrosion; (2) the large grain-cluster can protect the underlying microstructure.

  16. Fabrication and characterization of controllable grain boundary arrays in solution-processed small molecule organic semiconductor films

    NASA Astrophysics Data System (ADS)

    Wo, Songtao; Headrick, Randall L.; Anthony, John E.

    2012-04-01

    We have produced solution-processed thin films of 6,13-bis(tri-isopropyl-silylethynyl) pentacene with grain sizes from a few micrometers up to millimeter scale by lateral crystallization from a rectangular stylus. Grains are oriented along the crystallization direction, and the grain size transverse to the crystallization direction depends inversely on the writing speed, hence forming a regular array of oriented grain boundaries with controllable spacing. We utilize these controllable arrays to systematically study the role of large-angle grain boundaries in carrier transport and charge trapping in thin film transistors. The effective mobility scales with the grain size, leading to an estimate of the potential drop at individual large-angle grain boundaries of more than 1 volt. This result indicates that the structure of grain boundaries is not molecularly abrupt, which may be a general feature of solution-processed small molecule organic semiconductor thin films, where relatively high energy grain boundaries are typically formed. Transient measurements after switching from positive to negative gate bias or between large and small negative gate bias reveal reversible charge trapping, with time constants on the order of 10 s and trap densities that are correlated with grain boundary density. We suggest that charge diffusion along grain boundaries and other defects is the rate-determining mechanism of the reversible trapping.

  17. Density functional calculation of activation energies for lattice and grain boundary diffusion in alumina

    NASA Astrophysics Data System (ADS)

    Lei, Yinkai; Gong, Yu; Duan, Zhiyao; Wang, Guofeng

    2013-06-01

    To acquire knowledge on the lattice and grain boundary diffusion processes in alumina, we have determined the activation energies of elementary O and Al diffusive jumps in the bulk crystal, Σ3(0001) grain boundaries, and Σ3(101¯0) grain boundaries of α-Al2O3 using the first-principles density functional theory method. Specifically, we calculated the activation energies for four elementary jumps of both O and Al lattice diffusion in alumina. It was predicted that the activation energy of O lattice diffusion varied from 3.58 to 5.03 eV, while the activation energy of Al lattice diffusion ranged from 1.80 to 3.17 eV. As compared with experimental measurements, the theoretical predictions of the activation energy for lattice diffusion were lower and thus implied that there might be other high-energy diffusive jumps in the experimental alumina samples. Moreover, our results suggested that the Al lattice diffusion was faster than the O lattice diffusion in alumina, in agreement with experiment observations. Furthermore, it was found from our calculations for α-Al2O3 that the activation energies of O and Al grain boundary diffusion in the high-energy Σ3(0001) grain boundaries were significantly lower than those of the lattice diffusion. In contrast, the activation energies of O and Al grain boundary diffusion in the low-energy Σ3(101¯0) grain boundaries could be even higher than those of the lattice diffusion.

  18. Grain Boundary Resistivity of Yttria-Stabilized Zirconia at 1400°C

    DOE PAGES

    Wang, J.; Du, A.; Yang, Di; ...

    2013-01-01

    Tmore » he grain size dependence of the bulk resistivity of 3 mol% yttria-stabilized zirconia at 1400°C was determined from the effect of a dc electric field E a = 18.1  V/cm on grain growth and the corresponding electric current during isothermal annealing tests. Employing the brick layer model, the present annealing test results were in accordance with extrapolations of the values obtained at lower temperature employing impedance spectroscopy and 4-point-probe dc. he combined values give that the magnitude of the grain boundary resistivity ρ b = 133  ohm-cm. he electric field across the grain boundary width was 28–43 times the applied field for the grain size and current ranges in the present annealing test.« less

  19. Strain induced grain boundary migration effects on grain growth of an austenitic stainless steel during static and metadynamic recrystallization

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Paggi, A., E-mail: alpaggi@tenaris.com; Angella, G.; Donnini, R.

    Static and metadynamic recrystallization of an AISI 304L austenitic stainless steel was investigated at 1100 °C and 10{sup −} {sup 2} s{sup −} {sup 1} strain rate. The kinetics of recrystallization was determined through double hit compression tests. Two strain levels were selected for the first compression hit: ε{sub f} = 0.15 for static recrystallization (SRX) and 0.25 for metadynamic recrystallization (MDRX). Both the as-deformed and the recrystallized microstructures were investigated through optical microscopy and electron back-scattered diffraction (EBSD) technique. During deformation, strain induced grain boundary migration appeared to be significant, producing a square-like grain boundary structure aligned along themore » directions of the maximum shear stresses in compression. EBSD analysis revealed to be as a fundamental technique that the dislocation density was distributed heterogeneously in the deformed grains. Grain growth driven by surface energy reduction was also investigated, finding that it was too slow to explain the experimental data. Based on microstructural results, it was concluded that saturation of the nucleation sites occurred in the first stages of recrystallization, while grain growth driven by strain induced grain boundary migration (SIGBM) dominated the subsequent stages. - Highlights: • Recrystallization behavior of a stainless steel was investigated at 1100 °C. • EBSD revealed that the dislocation density distribution was heterogeneous during deformation. • Saturation of nucleation sites occurred in the first stages of recrystallization. • Strain induced grain boundary migration (SIGBM) effects were significant. • Grain growth driven by SIGBM dominated the subsequent stages.« less

  20. The evolution of helium from aged Zr tritides: A thermal helium desorption spectrometry study

    NASA Astrophysics Data System (ADS)

    Cheng, G. J.; Huang, G.; Chen, M.; Zhou, X. S.; Liu, J. H.; Peng, S. M.; Ding, W.; Wang, H. F.; Shi, L. Q.

    2018-02-01

    The evolution of He from Zr-tritides was investigated for aging times up to about 6.5 years using analytical thermal helium desorption spectrometry (THDS). Zr films were deposited onto Mo substrates and then converted into Zr-tritides (ZrT1.70∼1.95) inside a tritiding apparatus loaded with pure tritium gas. During aging, there are at least five forms of He in Zr-tritides, and more than 99% of He atoms are in the form of He bubbles. The isolated He bubbles in lattices begin to link with each other when the He/Zr atom ratio reaches about 0.21, and are connected to grain boundaries or dislocation networks at He concentration of He/Zr ≈ 0.26. An interconnected system of channels decorated by bubbles evolves from the network dislocations, dislocation loops and internal boundaries. These He filled networks are formed completely when the He/Zr atom ratio is about 0.38. Once the He/Zr reached about 0.45, the networks of He bubble penetrate to the film surface and He begins an "accelerated release". This critical ratio of He to Zr for He accelerated release is much greater than that found previously for Ti-tritides (0.23-0.30). The difference of He retention in Zr-tritides and Ti-tritides was also discussed in this paper.

  1. Recombination activity of grain boundaries in high-performance multicrystalline Si during solar cell processing

    NASA Astrophysics Data System (ADS)

    Adamczyk, Krzysztof; Søndenâ, Rune; Stokkan, Gaute; Looney, Erin; Jensen, Mallory; Lai, Barry; Rinio, Markus; Di Sabatino, Marisa

    2018-02-01

    In this work, we applied internal quantum efficiency mapping to study the recombination activity of grain boundaries in High Performance Multicrystalline Silicon under different processing conditions. Wafers were divided into groups and underwent different thermal processing, consisting of phosphorus diffusion gettering and surface passivation with hydrogen rich layers. After these thermal treatments, wafers were processed into heterojunction with intrinsic thin layer solar cells. Light Beam Induced Current and Electron Backscatter Diffraction were applied to analyse the influence of thermal treatment during standard solar cell processing on different types of grain boundaries. The results show that after cell processing, most random-angle grain boundaries in the material are well passivated, but small-angle grain boundaries are not well passivated. Special cases of coincidence site lattice grain boundaries with high recombination activity are also found. Based on micro-X-ray fluorescence measurements, a change in the contamination level is suggested as the reason behind their increased activity.

  2. Grain boundary stability governs hardening and softening in extremely fine nanograined metals

    NASA Astrophysics Data System (ADS)

    Hu, J.; Shi, Y. N.; Sauvage, X.; Sha, G.; Lu, K.

    2017-03-01

    Conventional metals become harder with decreasing grain sizes, following the classical Hall-Petch relationship. However, this relationship fails and softening occurs at some grain sizes in the nanometer regime for some alloys. In this study, we discovered that plastic deformation mechanism of extremely fine nanograined metals and their hardness are adjustable through tailoring grain boundary (GB) stability. The electrodeposited nanograined nickel-molybdenum (Ni-Mo) samples become softened for grain sizes below 10 nanometers because of GB-mediated processes. With GB stabilization through relaxation and Mo segregation, ultrahigh hardness is achieved in the nanograined samples with a plastic deformation mechanism dominated by generation of extended partial dislocations. Grain boundary stability provides an alternative dimension, in addition to grain size, for producing novel nanograined metals with extraordinary properties.

  3. Nanocrystalline Al7075 + 1 wt % Zr Alloy Prepared Using Mechanical Milling and Spark Plasma Sintering

    PubMed Central

    Málek, Přemysl; Minárik, Peter; Chráska, Tomáš; Novák, Pavel; Průša, Filip

    2017-01-01

    The microstructure, phase composition, and microhardness of both gas-atomized and mechanically milled powders of the Al7075 + 1 wt % Zr alloy were investigated. The gas-atomized powder exhibited a cellular microstructure (grain size of a few µm) with layers of intermetallic phases along the cell boundaries. Mechanical milling (400 revolutions per minute (RPM)/8 h) resulted in a grain size reduction to the nanocrystalline range (20 to 100 nm) along with the dissolution of the intermetallic phases. Milling led to an increase in the powder’s microhardness from 97 to 343 HV. Compacts prepared by spark plasma sintering (SPS) exhibited negligible porosity. The grain size of the originally gas-atomized material was retained, but the continuous layers of intermetallic phases were replaced by individual particles. Recrystallization led to a grain size increase to 365 nm in the SPS compact prepared from the originally milled powder. Small precipitates of the Al3Zr phase were observed in the SPS compacts, and they are believed to be responsible for the retainment of the sub-microcrystalline microstructure during SPS. A more intensive precipitation in this SPS compact can be attributed to a faster diffusion due to a high density of dislocations and grain boundaries in the milled powder. PMID:28930192

  4. Grain Boundary Sliding in Olivine + Clinopyroxene Aggregates: Weakening Mechanism and Microstructure

    NASA Astrophysics Data System (ADS)

    Zhao, N.; Hirth, G.; Cooper, R. F.; Kruckenberg, S. C.

    2017-12-01

    Constraining the viscosity of olivine-rich aggregates is critical for modeling geodynamic processes in the upper mantle. The presence of pyroxenes can complicate the rheology of mantle rocks owing to heterogeneous phase boundary properties and the potential impacts of incompatible elements on interface viscosity. Thus, in the grain boundary sliding (GBS) regime, it may be inappropriate to extrapolate flow laws of end-member aggregates to predict the behavior of multiphase aggregates. We deformed mixtures of fine-grained olivine (Ol) and clinopyroxene (Cpx) with various phase ratios in a general shear geometry at a confining pressure of 1.5 GPa, 1100-1200ºC and strain rate of 10­-3-10-5 s-1 to shear strains up to 8.5. We observed a peak stress followed by weakening in each experiment (except for those at 1200ºC), yet at steady state Ol-Cpx samples are substantially weaker than either pure Ol or pure Cpx end members scaled to the same grain size. Flow law parameters are quantified and indicate that the dominant deformation mechanism is reaction-limited diffusional creep. In addition, the results are consistent with a microphysical model that does not require the diffusion of Si (Sundberg & Cooper, 2008), providing an explanation for the observed weakening of olivine and pyroxene aggregates. Olivine exhibits an axial-[010] fabric or a B-type fabric. Analysis of low-angle (2º-10º) boundary axes indicate the activation of (010)[100] slip system, but no evidence for activation of the (010)[001] slip system that is hypothesized to generate a B-type fabric by dislocation creep. In the samples with strong fabric, we sorted the grains by their grain orientation spread (GOS, a measurement of how substructured the grain is or how active the dislocations were in the grain). The low-GOS grains have smaller grain sizes, smaller aspect ratios and weaker shape preferred orientation compared to high-GOS grains. Yet, low-GOS grains also have the strongest B-type fabric, while

  5. Atom Probe Tomography of Phase and Grain Boundaries in Experimentally-Deformed and Hot-Pressed Wehrlite

    NASA Astrophysics Data System (ADS)

    Cukjati, J.; Parman, S. W.; Cooper, R. F.; Zhao, N.

    2017-12-01

    Atom probe tomography (APT) was used to characterize the chemistry of three grain boundaries: an olivine-olivine (ol-ol) and olivine-clinopyroxene (ol-cpx) boundary in fine-grained experimentally-deformed wehrlite and an ol-cpx boundary in a fine-grained, hot-pressed wehrlite. Grain boundaries were extracted and formed into APT tips using a focused ion beam (FIB). The tips were analyzed in a reflectron-equipped LEAP4000HR (Harvard University) at 1% or 0.5% detection rate, 5pJ laser energy and 100kHz pulse rate. Total ion counts are between 40 and 100 million per tip. Examination of grain and phase boundaries in wehrlite are of interest since slow-diffusing and olivine-incompatible cations present in cpx (e.g. Ca and Al) may control diffusion-accommodated grain boundary sliding and affect mantle rheology (Sundberg & Cooper, 2008). At steady state, ol-cpx aggregates are weaker than either ol or cpx end member, the results of which are not currently well-explained. We investigate grain boundary widths to understand the transport of olivine-incompatible elements. Widths of grain/phase boundary chemical segregation are between 3nm and 6nm for deformed ol-ol and ol-cpx samples; minimally-deformed (hot-pressed) samples having slightly wider chemical segregation widths. Chemical segregation widths were determined from profiles of Na, Al, P, Cl, K, Ca, or Ni, although not all listed elements can be used for all samples (e.g. Na, K segregation profiles can only be observed for ol-ol sample). These estimates are consistent with prior estimates of grain boundary segregation by atom probe tomography on ol-ol and opx-opx samples (Bachhav et al., 2015) and are less than ol-ol interface widths analyzed by STEM/EDX (Hiraga, Anderson, & Kohlstedt, 2007). STEM/EDX will be performed on deformed wehrlite to investigate chemical profile as a function of applied stress orientation and at length scales between those observable by APT and EPMA. Determination of phase boundary chemistry and

  6. Hydrogen behaviour at twist {110} grain boundaries in α-Fe.

    PubMed

    McEniry, Eunan J; Hickel, Tilmann; Neugebauer, Jörg

    2017-07-28

    The behaviour of hydrogen at structural defects such as grain boundaries plays a critical role in the phenomenon of hydrogen embrittlement. However, characterization of the energetics and diffusion of hydrogen in the vicinity of such extended defects using conventional ab initio techniques is challenging due to the relatively large system sizes required when dealing with realistic grain boundary geometries. In order to be able to access the required system sizes, as well as high-throughput testing of a large number of configurations, while remaining within a quantum-mechanical framework, an environmental tight-binding model for the iron-hydrogen system has been developed. The resulting model is applied to study the behaviour of hydrogen at a class of low-energy {110}-terminated twist grain boundaries in α -Fe. We find that, for particular Σ values within the coincidence site lattice description, the atomic geometry at the interface plane provides extremely favourable trap sites for H, which also possess high escape barriers for diffusion. By contrast, via simulated tensile testing, weakly trapped hydrogen at the interface plane of the bulk-like Σ3 boundary acts as a 'glue' for the boundary, increasing both the energetic barrier and the elongation to rupture.This article is part of the themed issue 'The challenges of hydrogen and metals'. © 2017 The Author(s).

  7. Complete grain boundaries from incomplete EBSD maps: the influence of segmentation on grain size determinations

    NASA Astrophysics Data System (ADS)

    Heilbronner, Renée; Kilian, Ruediger

    2017-04-01

    Grain size analyses are carried out for a number of reasons, for example, the dynamically recrystallized grain size of quartz is used to assess the flow stresses during deformation. Typically a thin section or polished surface is used. If the expected grain size is large enough (10 µm or larger), the images can be obtained on a light microscope, if the grain size is smaller, the SEM is used. The grain boundaries are traced (the process is called segmentation and can be done manually or via image processing) and the size of the cross sectional areas (segments) is determined. From the resulting size distributions, 'the grain size' or 'average grain size', usually a mean diameter or similar, is derived. When carrying out such grain size analyses, a number of aspects are critical for the reproducibility of the result: the resolution of the imaging equipment (light microscope or SEM), the type of images that are used for segmentation (cross polarized, partial or full orientation images, CIP versus EBSD), the segmentation procedure (algorithm) itself, the quality of the segmentation and the mathematical definition and calculation of 'the average grain size'. The quality of the segmentation depends very strongly on the criteria that are used for identifying grain boundaries (for example, angles of misorientation versus shape considerations), on pre- and post-processing (filtering) and on the quality of the recorded images (most notably on the indexing ratio). In this contribution, we consider experimentally deformed Black Hills quartzite with dynamically re-crystallized grain sizes in the range of 2 - 15 µm. We compare two basic methods of segmentations of EBSD maps (orientation based versus shape based) and explore how the choice of methods influences the result of the grain size analysis. We also compare different measures for grain size (mean versus mode versus RMS, and 2D versus 3D) in order to determine which of the definitions of 'average grain size yields the

  8. Adsorption of metal atoms at a buckled graphene grain boundary using model potentials

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Helgee, Edit E.; Isacsson, Andreas

    Two model potentials have been evaluated with regard to their ability to model adsorption of single metal atoms on a buckled graphene grain boundary. One of the potentials is a Lennard-Jones potential parametrized for gold and carbon, while the other is a bond-order potential parametrized for the interaction between carbon and platinum. Metals are expected to adsorb more strongly to grain boundaries than to pristine graphene due to their enhanced adsorption at point defects resembling those that constitute the grain boundary. Of the two potentials considered here, only the bond-order potential reproduces this behavior and predicts the energy of themore » adsorbate to be about 0.8 eV lower at the grain boundary than on pristine graphene. The Lennard-Jones potential predicts no significant difference in energy between adsorbates at the boundary and on pristine graphene. These results indicate that the Lennard-Jones potential is not suitable for studies of metal adsorption on defects in graphene, and that bond-order potentials are preferable.« less

  9. Crystallization of the glassy phase of grain boundaries in silicon nitride

    NASA Technical Reports Server (NTRS)

    Jefferson, D. A.; Thomas, J. M.; Wen, S.

    1984-01-01

    Three types of hot-pressed silicon nitride specimens (containing 5wt% Y2O3 and 2wt% Al2O3 additives) which were subjected to different temperature heat treatments were studied by X-ray diffraction, X-ray microanalysis and high resolution electron microscopy. The results indicated that there were phase changes in the grain boundaries after heat treatment and the glassy phase at the grain boundaries was crystallized by heat treatment.

  10. Oxygen diffusion in nanocrystalline yttria-stabilized zirconia: the effect of grain boundaries.

    PubMed

    De Souza, Roger A; Pietrowski, Martha J; Anselmi-Tamburini, Umberto; Kim, Sangtae; Munir, Zuhair A; Martin, Manfred

    2008-04-21

    The transport of oxygen in dense samples of yttria-stabilized zirconia (YSZ), of average grain size d approximately 50 nm, has been studied by means of 18O/16O exchange annealing and secondary ion mass spectrometry (SIMS). Oxygen diffusion coefficients (D*) and oxygen surface exchange coefficients (k*) were measured for temperatures 673grain boundaries. Rather, the analysis indicates that grain boundaries hinder oxygen transport.

  11. Effects of grain size and humidity on fretting wear in fine-grained alumina, Al{sub 2}O{sub 3}/TiC, and zirconia

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Krell, A.; Klaffke, D.

    Friction and wear of sintered alumina with grain sizes between 0.4 and 3 {micro}m were measured in comparison with Al{sub 2}O{sub 3}/TiC composites and with tetragonal ZrO{sub 2} (3 mol% Y{sub 2}O{sub 3}). The dependence on the grain boundary toughness and residual microstresses is investigated, and a hierarchical order of influencing parameters is observed. In air, reduced alumina grain sizes improve the micromechanical stability of the grain boundaries and the hardness, and reduced wear is governed by microplastic deformation, with few pullout events. Humidity and water slightly reduce the friction of all of the investigated ceramics. In water, this effectmore » reduces the wear of coarser alumina microstructures. The wear of aluminas and of the Al{sub 2}O{sub 3}/TiC composite is similar; it is lower than observed in zirconia, where extended surface cracking occurs at grain sizes as small as 0.3 {micro}m.« less

  12. Grain boundary phase transformations in PtAu and relevance to thermal stabilization of bulk nanocrystalline metals

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    O’Brien, C. J.; Barr, C. M.; Price, P. M.

    There has recently been a great deal of interest in employing immiscible solutes to stabilize nanocrystalline microstructures. Existing modeling efforts largely rely on mesoscale Monte Carlo approaches that employ a simplified model of the microstructure and result in highly homogeneous segregation to grain boundaries. However, there is ample evidence from experimental and modeling studies that demonstrates segregation to grain boundaries is highly non-uniform and sensitive to boundary character. This work employs a realistic nanocrystalline microstructure with experimentally relevant global solute concentrations to illustrate inhomogeneous boundary segregation. Furthermore, experiments quantifying segregation in thin films are reported that corroborate the prediction thatmore » grain boundary segregation is highly inhomogeneous. In addition to grain boundary structure modifying the degree of segregation, the existence of a phase transformation between low and high solute content grain boundaries is predicted. In order to conduct this study, new embedded atom method interatomic potentials are developed for Pt, Au, and the PtAu binary alloy.« less

  13. Grain boundary phase transformations in PtAu and relevance to thermal stabilization of bulk nanocrystalline metals

    DOE PAGES

    O’Brien, C. J.; Barr, C. M.; Price, P. M.; ...

    2017-10-31

    There has recently been a great deal of interest in employing immiscible solutes to stabilize nanocrystalline microstructures. Existing modeling efforts largely rely on mesoscale Monte Carlo approaches that employ a simplified model of the microstructure and result in highly homogeneous segregation to grain boundaries. However, there is ample evidence from experimental and modeling studies that demonstrates segregation to grain boundaries is highly non-uniform and sensitive to boundary character. This work employs a realistic nanocrystalline microstructure with experimentally relevant global solute concentrations to illustrate inhomogeneous boundary segregation. Furthermore, experiments quantifying segregation in thin films are reported that corroborate the prediction thatmore » grain boundary segregation is highly inhomogeneous. In addition to grain boundary structure modifying the degree of segregation, the existence of a phase transformation between low and high solute content grain boundaries is predicted. In order to conduct this study, new embedded atom method interatomic potentials are developed for Pt, Au, and the PtAu binary alloy.« less

  14. Multilevel model of polycrystalline materials: grain boundary sliding description

    NASA Astrophysics Data System (ADS)

    Sharifullina, E.; Shveykin, A.; Trusov, P.

    2017-12-01

    Material behavior description in a wide range of thermomechanical effects is one of the topical areas in mathematical modeling. Inclusion of grain boundary sliding as an important mechanism of polycrystalline material deformation at elevated temperatures and predominant deformation mechanism of metals and alloys in structural superplasticity allows to simulate various deformation regimes and their transitions (including superplasticity regime with switch-on and switch-off regimes). The paper is devoted to description of grain boundary sliding in structure of two-level model, based on crystal plasticity, and relations for determination the contribution of this mechanism to inelastic deformation. Some results are presented concerning computational experiments of polycrystalline representative volume deformation using developed model.

  15. A primer on selecting grain boundary sets for comparison of interfacial fracture properties in molecular dynamics simulations

    DOE PAGES

    Dingreville, Remi; Aksoy, Doruk; Spearot, Douglas E.

    2017-08-21

    In this study, all grain boundaries are not equal in their predisposition for fracture due to the complex coupling between lattice geometry, interfacial structure, and mechanical properties. The ability to understand these relationships is crucial to engineer materials resilient to grain boundary fracture. Here, a methodology is presented to isolate the role of grain boundary structure on interfacial fracture properties, such as the tensile strength and work of separation, using atomistic simulations. Instead of constructing sets of grain boundary models within the misorientation/structure space by simply varying the misorientation angle around a fixed misorientation axis, the proposed method creates setsmore » of grain boundary models by means of isocurves associated with important fracture-related properties of the adjoining lattices. Such properties may include anisotropic elastic moduli, the Schmid factor for primary slip, and the propensity for simultaneous slip on multiple slip systems. This approach eliminates the effect of lattice properties from the comparative analysis of interfacial fracture properties and thus enables the identification of structure-property relationships for grain boundaries. As an example, this methodology is implemented to study crack propagation along Ni grain boundaries. Segregated H is used as a means to emphasize differences in the selected grain boundary structures while keeping lattice properties fixed.« less

  16. A primer on selecting grain boundary sets for comparison of interfacial fracture properties in molecular dynamics simulations

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Dingreville, Remi; Aksoy, Doruk; Spearot, Douglas E.

    In this study, all grain boundaries are not equal in their predisposition for fracture due to the complex coupling between lattice geometry, interfacial structure, and mechanical properties. The ability to understand these relationships is crucial to engineer materials resilient to grain boundary fracture. Here, a methodology is presented to isolate the role of grain boundary structure on interfacial fracture properties, such as the tensile strength and work of separation, using atomistic simulations. Instead of constructing sets of grain boundary models within the misorientation/structure space by simply varying the misorientation angle around a fixed misorientation axis, the proposed method creates setsmore » of grain boundary models by means of isocurves associated with important fracture-related properties of the adjoining lattices. Such properties may include anisotropic elastic moduli, the Schmid factor for primary slip, and the propensity for simultaneous slip on multiple slip systems. This approach eliminates the effect of lattice properties from the comparative analysis of interfacial fracture properties and thus enables the identification of structure-property relationships for grain boundaries. As an example, this methodology is implemented to study crack propagation along Ni grain boundaries. Segregated H is used as a means to emphasize differences in the selected grain boundary structures while keeping lattice properties fixed.« less

  17. Analysis of defect structure in silicon. Effect of grain boundary density on carrier mobility in UCP material

    NASA Technical Reports Server (NTRS)

    Dunn, J.; Stringfellow, G. B.; Natesh, R.

    1982-01-01

    The relationships between hole mobility and grain boundary density were studied. Mobility was measured using the van der Pauw technique, and grain boundary density was measured using a quantitative microscopy technique. Mobility was found to decrease with increasing grain boundary density.

  18. Coupled grain boundary motion in aluminium: the effect of structural multiplicity

    NASA Astrophysics Data System (ADS)

    Cheng, Kuiyu; Zhang, Liang; Lu, Cheng; Tieu, Kiet

    2016-05-01

    The shear-induced coupled grain boundary motion plays an important role in the deformation of nanocrystalline (NC) materials. It has been known that the atomic structure of the grain boundary (GB) is not necessarily unique for a given set of misorientation and inclination of the boundary plane. However, the effect of the structural multiplicity of the GB on its coupled motion has not been reported. In the present study we investigated the structural multiplicity of the symmetric tilt Σ5(310) boundary in aluminium and its influence on the GB behaviour at a temperature range of 300 K-600 K using molecular dynamic simulations. Two starting atomic configurations were adopted in the simulations which resulted in three different GB structures at different temperatures. Under the applied shear deformation each GB structure exhibited its unique GB behaviour. A dual GB behaviour, namely the transformation of one GB behaviour to another during deformation, was observed for the second starting configuration at a temperature of 500 K. The atomistic mechanisms responsible for these behaviour were analysed in detail. The result of this study implicates a strong relationship between GB structures and their behaviour, and provides a further information of the grain boundary mediated plasticity in nanocrystalline materials.

  19. Structures and transitions in tungsten grain boundaries

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Frolov, T.; Zhu, Q.; Marian, J.

    2017-02-07

    The objective of this study is to develop a computational methodology to predict structure, energies of tungsten grain boundaries as a function of misorientation and inclination. The energies and the mobilities are the necessary input for thermomechanical model of recrystallization of tungsten for magnetic fusion applications being developed by the Marian Group at UCLA.

  20. Effect of solute concentration on grain boundary migration with segregation in stainless steel and model alloys

    NASA Astrophysics Data System (ADS)

    Kanda, H.; Hashimoto, N.; Takahashi, H.

    The phenomenon of grain boundary migration due to boundary diffusion via vacancies is a well-known process for recrystallization and grain growth during annealing. This phenomenon is known as diffusion-induced grain boundary migration (DIGM) and has been recognized in various binary systems. On the other hand, grain boundary migration often occurs under irradiation. Furthermore, such radiation-induced grain boundary migration (RIGM) gives rise to solute segregation. In order to investigate the RIGM mechanism and the interaction between solutes and point defects during the migration, stainless steel and Ni-Si model alloys were electron-irradiated using a HVEM. RIGM was often observed in stainless steels during irradiation. The migration rate of boundary varied, and three stages of the migration were recognized. At lower temperatures, incubation periods up to the occurrence of the boundary migration were observed prior to first stage. These behaviors were recognized particularly for lower solute containing alloys. From the relation between the migration rates at stage I and inverse temperatures, activation energies for the boundary migration were estimated. In comparison to the activation energy without irradiation, these values were very low. This suggests that the RIGM is caused by the flow of mixed-dumbbells toward the grain boundary. The interaction between solute and point defects and the effective defect concentration generating segregation will be discussed.

  1. Local probe microscopic studies on Al-doped ZnO: Pseudoferroelectricity and band bending at grain boundaries

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Kumar, Mohit; Basu, Tanmoy; Som, Tapobrata, E-mail: tsom@iopb.res.in

    2016-01-07

    In this paper, based on piezoforce measurements, we show the presence of opposite polarization at grains and grain boundaries of Al-doped ZnO (AZO). The polarization can be flipped by 180° in phase by switching the polarity of the applied electric field, revealing the existence of nanoscale pseudoferroelectricity in AZO grown on Pt/TiO{sub 2}/SiO{sub 2}/Si substrate. We also demonstrate an experimental evidence on local band bending at grain boundaries of AZO films using conductive atomic force microscopy and Kelvin probe force microscopy. The presence of an opposite polarization at grains and grain boundaries gives rise to a polarization-driven barrier formation atmore » grain boundaries. With the help of conductive atomic force microscopy, we show that the polarization-driven barrier along with the defect-induced electrostatic potential barrier account for the measured local band bending at grain boundaries. The present study opens a new avenue to understand the charge transport in light of both polarization and electrostatic effects.« less

  2. Compatibility of grain-stabilized platinum with candidate propellants for resistojets

    NASA Technical Reports Server (NTRS)

    Whalen, M. V.; Grisnik, S. P.

    1985-01-01

    Resistojets are candidates for space station auxiliary propulsion, and should be characterized by both long life and multipropellant operations, requirements limited by available materials. Grain stabilized platinum is examined for use as a resistojet thruster material. Use of platinum in other applications indicates it can be used at moderately high temperatures for extended periods of time. Past results indicate that grain-stabilized platinum should be sufficiently inert in candidate propellant environments. Therefore, compatibility of platinum-yttria (P/Y2O3) and platinum-zirconia (Pt/ZrO2) with carbon dioxide, methane, hydrogen and ammonia is examined. A series of 1000 hr tests in CO2, H2, and NH3 is conducted at 1400 C and a series of 1000 hr tests in CH4 is conducted at about 500 C. Scanning electron microscopy, Auger electron spectroscopy and depth profiling analysis are then used to determine the effects of propellants on the material surface, to evaluate possible material contamination and to evaluate grain growth. The results indicate that there is carbon deposition on the surface of the Pt/Y2O3 and Pt/ZrO2 in both the CO2 and CH4 environments. In the H2 environment, the Pt/Y2O3 and Pt/ZrO2 specimen surfaces are roughened. After exposure to the NH3 environment, the Pt/Y2O3 and Pt/ZrO2 are roughened and pitted over the entire heated area with some pitted areas along the grain boundaries. SEM photos show grain growth in cross-sectional views of all the Pt/Y2O3 samples and the Pt/ZrO2 samples, except that tested in methane. Mass loss measurements indicate that Pt/Y2O3 and Pt/ZrO2 would last in excess of 200,000 hr in each propellant environment. However, in NH3 both Pt/Y2O3 and Pt/ZrO2 are severely pitted, with voids up to 50 percent into the material. Pt/Y2O3 and Pt/ZrO2 are not recommended for high temperature service in NH3.

  3. Linear Dichroism and Photoluminescence Microscopy Imaging of Grain Boundaries in Crystalline Metal-Free Phthalocyanine Thin Films

    NASA Astrophysics Data System (ADS)

    Pan, Zhenwen; Lamarche, Cody; Cour, Ishviene; Rawat, Naveen; Manning, Lane; Headrick, Randall; Furis, Madalina; Physics Dept.; Material Science Program, University of Vermont, Burlington, VT 05405 Team

    2011-03-01

    We employed a combination of linear dichroism and photoluminescence microscopy with spatial resolution of 5 μ m to study the excitonic properties of solution-processed metal-free phthalocyanine (H2Pc) crystalline thin films with millimeter-sized grains. We observe a highly-localized, sharp, monomer-like emission at the high angle grain boundaries, in contrast to samples with more uniform grain orientation where no such feature has been observed. The energy difference between the grain boundary luminescence and the HOMO-LUMO singlet exciton recombination of the crystalline H2Pc is measured to be 160meV. Our systematic survey of grain boundaries indicates this localized state is never present at low angle boundaries where the π -orbital overlap between adjacent grains is significant. It supports recent results which associated a decrease in carrier mobility with the presence of large angle boundaries in similar crystalline pentacene films. This project is supported by DMR- 0722451; DMR-0348354; DMR- 0821268.

  4. MARMOT simulations of Xe segregation to grain boundaries in UO2

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Andersson, Anders D.; Tonks, Michael; Casillas, Luis

    2012-06-20

    Diffusion of Xe and U in UO{sub 2} is controlled by vacancy mechanisms and under irradiation the formation of mobile vacancy clusters is important. We derive continuum thermodynamic and diffusion models for Xe and U in UO{sub 2} based on the vacancy and cluster diffusion mechanisms established from recent density functional theory (DFT) calculations. Segregation of defects to grain boundaries in UO{sub 2} is described by combining the diffusion model with models of the interaction between Xe atoms and vacancies with grain boundaries derived from separate atomistic calculations. The diffusion and segregation models are implemented in the MOOSE/MARMOT (MBM) finitemore » element (FEM) framework and we simulate Xe redistribution for a few simple microstructures. In this report we focus on segregation to grain boundaries. The U or vacancy diffusion model as well as the coupled diffusion of vacancies and Xe have also been implemented, but results are not included in this report.« less

  5. AC conductivity scaling behavior in grain and grain boundary response regime of fast lithium ionic conductors

    NASA Astrophysics Data System (ADS)

    Mariappan, C. R.

    2014-05-01

    AC conductivity spectra of Li-analogues NASICON-type Li1.5Al0.5Ge1.5P3O12 (LAGP), Li-Al-Ti-P-O (LATP) glass-ceramics and garnet-type Li7La2Ta2O13 (LLTO) ceramic are analyzed by universal power law and Summerfield scaling approaches. The activation energies and pre-exponential factors of total and grain conductivities are following the Meyer-Neldel (M-N) rule for NASICON-type materials. However, the garnet-type LLTO material deviates from the M-N rule line of NASICON-type materials. The frequency- and temperature-dependent conductivity spectra of LAGP and LLTO are superimposed by Summerfield scaling. The scaled conductivity curves of LATP are not superimposed at the grain boundary response region. The superimposed conductivity curves are observed at cross-over frequencies of grain boundary response region for LATP by incorporating the exp ( {{{ - (EAt - EAg )} {{{ - (EAt - EAg )} {kT}}} ) factor along with Summerfield scaling factors on the frequency axis, where EAt and EAg are the activation energies of total and grain conductivities, respectively.

  6. Effect of carbide additions on grain growth in TiC-Ni cermets

    NASA Astrophysics Data System (ADS)

    Shin, Soon-Gi; Lee, Jun-Hee

    2006-02-01

    The growth of carbide particles in TiC-XC-2 vol.% Ni and TiC-XC-30 vol.% Ni alloys, where X=Zr, Cr, W, Ta and Mo, was fitted to an equation of the form d3-do 3=Kt. The grain growth behavior during liquid phase sintering at 1673K decreased markedly with the addition of Mo2C or WC, changed little for TaC, and increased with the addition of ZrC or Cr3C2. The grain contiguity decreased with increasing Ni content in the TiC-Mo2C-Ni alloy and was greater in the alloys with smaller growth rate constant. Consequently, the effect of carbide addition on the grain growth of 2 vol.% Ni alloys was found to be similar to that of 30 vol.% Ni alloys. The grain growth mechanism could be explained by the effect of contiguous carbide grain boundaries in restricting the overall grain growth, as well as the area of the solid/liquid interfaces in the alloy by the usual solution/reprecipitation model.

  7. Strain localization in ultramylonitic calcite marbles by dislocation creep-accommodated grain boundary sliding

    NASA Astrophysics Data System (ADS)

    Rogowitz, Anna; Grasemann, Bernhard; Clancy White, Joseph

    2015-04-01

    Strain localization in monomineralic rocks is often associated with brittle precursors, resulting in stress and strain concentration, followed by grain size reduction and activation of grain-size-sensitive deformation mechanisms such as diffusion creep, grain boundary sliding and cataclastic flow. The aforementioned mechanisms typically tend to produce a random crystallographic orientation or a decrease in intensity of a pre-existing texture. However, reports of fine grained polycrystalline materials showing a preferred crystallographic orientation indicate a need for subsequent grain re-organization by either static annealing or the activation of additional deformation mechanisms in conjunction with grain boundary sliding. We present observations from an almost pure calcite marble layer from Syros Island (Cyclades, Greece) deformed in lower greenschist facies conditions. The presence of a crack (i.e. cross-cutting element) that rotated during shear resulted in the formation of a flanking structure. At the location of maximum displacement (120 cm) along the cross-cutting element, the marble is extremely fine grained (3 µm) leading to anticipation of deformation by grain-size-sensitive mechanisms. Detailed microstructural analysis of the highly strained (80 < gamma < 1000) calcite ultramylonite by optical microscopy, electron backscatter diffraction and scanning transmission electron microscopy show that recrystallization by bulging results in small, strain-free grains. The change in grain size appears to be concomitant with increased activity of independent grain boundary sliding as indicated by a random misorientation angle distribution. At the same time, dislocation multiplication through Frank-Read sources produces high mean dislocation density (~ 5x10^13 m^-2) as well as a weak primary CPO; the latter all argue that grain boundary sliding was accommodated by dislocation activity. Theoretical and experimental determined relationships (paleowattmeter

  8. Understanding the Effect of Grain Boundary Character on Dynamic Recrystallization in Stainless Steel 316L

    NASA Astrophysics Data System (ADS)

    Beck, Megan; Morse, Michael; Corolewski, Caleb; Fritchman, Koyuki; Stifter, Chris; Poole, Callum; Hurley, Michael; Frary, Megan

    2017-08-01

    Dynamic recrystallization (DRX) occurs during high-temperature deformation in metals and alloys with low to medium stacking fault energies. Previous simulations and experimental research have shown the effect of temperature and grain size on DRX behavior, but not the effect of the grain boundary character distribution. To investigate the effects of the distribution of grain boundary types, experimental testing was performed on stainless steel 316L specimens with different initial special boundary fractions (SBF). This work was completed in conjunction with computer simulations that used a modified Monte Carlo method which allowed for the addition of anisotropic grain boundary energies using orientation data from electron backscatter diffraction (EBSD). The correlation of the experimental and simulation work allows for a better understanding of how the input parameters in the simulations correspond to what occurs experimentally. Results from both simulations and experiments showed that a higher fraction of so-called "special" boundaries ( e.g., Σ3 twin boundaries) delayed the onset of recrystallization to larger strains and that it is energetically favorable for nuclei to form on triple junctions without these so-called "special" boundaries.

  9. Impact of Wide-Ranging Nanoscale Chemistry on Band Structure at Cu(In, Ga)Se 2 Grain Boundaries

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Stokes, Adam; Al-Jassim, Mowafak; Diercks, David

    The relative chemistry from grain interiors to grain boundaries help explain why grain boundaries may be beneficial, detrimental or benign towards device performance. 3D Nanoscale chemical analysis extracted from atom probe tomography (APT) (10’s of parts-per-million chemical sensitivity and sub-nanometer spatial resolution) of twenty grain boundaries in a high-efficiency Cu(In, Ga)Se 2 solar cell shows the matrix and alkali concentrations are wide-ranging. The concentration profiles are then related to band structure which provide a unique insight into grain boundary electrical performance. Fluctuating Cu, In and Ga concentrations result in a wide distribution of potential barriers at the valence band maximummore » (VBM) (-10 to -160 meV) and the conduction band minimum (CBM) (-20 to -70 meV). Furthermore, Na and K segregation is not correlated to hampering donors, (In, Ga) Cu and V Se, contrary to what has been previously reported. In addition, Na and K are predicted to be n-type dopants at grain boundaries. An overall band structure at grain boundaries is presented.« less

  10. Impact of Wide-Ranging Nanoscale Chemistry on Band Structure at Cu(In, Ga)Se 2 Grain Boundaries

    DOE PAGES

    Stokes, Adam; Al-Jassim, Mowafak; Diercks, David; ...

    2017-10-26

    The relative chemistry from grain interiors to grain boundaries help explain why grain boundaries may be beneficial, detrimental or benign towards device performance. 3D Nanoscale chemical analysis extracted from atom probe tomography (APT) (10’s of parts-per-million chemical sensitivity and sub-nanometer spatial resolution) of twenty grain boundaries in a high-efficiency Cu(In, Ga)Se 2 solar cell shows the matrix and alkali concentrations are wide-ranging. The concentration profiles are then related to band structure which provide a unique insight into grain boundary electrical performance. Fluctuating Cu, In and Ga concentrations result in a wide distribution of potential barriers at the valence band maximummore » (VBM) (-10 to -160 meV) and the conduction band minimum (CBM) (-20 to -70 meV). Furthermore, Na and K segregation is not correlated to hampering donors, (In, Ga) Cu and V Se, contrary to what has been previously reported. In addition, Na and K are predicted to be n-type dopants at grain boundaries. An overall band structure at grain boundaries is presented.« less

  11. Thermal stability of Cu-Cr-Zr alloy processed by equal-channel angular pressing

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Abib, Khadidja

    Thermal stability of a Cu-Cr-Zr alloy processed by equal-channel angular pressing up to16 passes was investigated using isochronal annealing ranging from 250 to 850 °C for 1 h. The microstructure, crystallographic texture and micro hardness of samples were characterized through electron back scatter diffraction and Vickers micro hardness measurements. The recrystallized grain size was stable between 250 °C and 500 °C then increased quickly. The achieved mean grain size, after 1, 4 and 16 ECAP passes, was around 5.5 μm. A discontinuous mode of recrystallization was found to occur and a Particle Simulated Nucleation mechanism was evidenced. The evolution ofmore » the high angle grain boundary fraction increased notably after annealing above 550 °C. The crystallographic texture after isochronal annealing was similar to that of ECAP simple shear, no change of the texture during annealing was observed but only slight intensity variations. Micro hardness of all Cu–Cr–Zr samples showed a hardening with two peaks at 400 and 500 °C associated with precipitation of Cu cluster and Cu{sub 5}Zr phase respectively, followed by a subsequent softening upon increasing the annealing temperature due to recrystallization. - Highlight: •The Cu-1Cr-0.1Zr alloy shows a very good thermal stability up to 550 °C after ECAP. •A discontinuous recrystallization was found to occur and PSN mechanism was evidenced. •The annealing texture was found weak and some new components appear. •Hardening is attributed to the Cr clustering followed by the Cu{sub 51}Zr{sub 14} precipitation. •Softening is a result of recrystallization and grain growth progressing.« less

  12. Measuring grain boundary character distributions in Ni-base alloy 725 using high-energy diffraction microscopy

    DOE PAGES

    Bagri, Akbar; Hanson, John P.; Lind, J. P.; ...

    2016-10-25

    We use high-energy X-ray diffraction microscopy (HEDM) to characterize the microstructure of Ni-base alloy 725. HEDM is a non-destructive technique capable of providing three-dimensional reconstructions of grain shapes and orientations in polycrystals. The present analysis yields the grain size distribution in alloy 725 as well as the grain boundary character distribution (GBCD) as a function of lattice misorientation and boundary plane normal orientation. We find that the GBCD of Ni-base alloy 725 is similar to that previously determined in pure Ni and other fcc-base metals. We find an elevated density of Σ9 and Σ3 grain boundaries. We also observe amore » preponderance of grain boundaries along low-index planes, with those along (1 1 1) planes being the most common, even after Σ3 twins have been excluded from the analysis.« less

  13. Ionic Segregation on Grain Boundaries in Thermally Grown Alumina Scales

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Pint, Bruce A; Unocic, Kinga A

    2012-01-01

    This study first examined segregation behaviour in the alumina scale formed after 100 h at 1100 C on bare and MCrAlYHfSi-coated single-crystal superalloys with {approx}10 ppma La and Y. For the bare superalloy, Hf and Ti were detected on the grain boundaries of the inner columnar alumina layer. Increasing the oxidation temperature to 1200 C for 2 h did not change the segregation behavior. With the bond coating, both Y and Hf were segregated to the grain boundaries as expected. However, there was evidence of Ti-rich oxide particles near the gas interface suggesting that Ti diffused from the superalloy throughmore » the coating. To further understand these segregation observations with multiple dopants, other alumina-forming systems were examined. Alumina scale grain boundary co-segregation of Ti with Y is common for FeCrAl alloys. Co-segregation of Hf and Ti was observed in the scale formed on co-doped NiAl. No La segregation was detected in the scale formed on NiCrAl with only a 19 ppma La addition, however, the scale was adherent.« less

  14. Thermodynamics, Diffusion, and Structure of Mg2SiO4 forsterite grain boundaries from atomistic modeling

    NASA Astrophysics Data System (ADS)

    Adjaoud, O.; Marquardt, K.; Jahn, S.

    2011-12-01

    Most materials are not single crystals but consist of crystalline grains of various sizes, misorientated with respect to each other and joint by grain boundaries. The latter influence many of the material properties. For instance, grain boundaries are short circuits for diffusion and thus they strongly influence transport properties of materials such as electrical conductivity, or mineral growth rates, creep, or phase transform. Olivine is a major component of the Earth's upper mantle and therefore it is of considerable importance to study its physical and thermodynamic polycrystalline properties. In the present study, we have used molecular dynamics simulations to model thermodynamics, self-diffusion and structure of a series of [100] symmetric tilt grain boundaries in forsterite. The interactions between the atoms are modeled by an advanced ionic interaction potential (Jahn and Madden, 2007). The parameters of the potential are fitted to ab initio results. The model was optimized for the Ca-Mg-Al-Si-O system and shows good transferability in a wide range of pressures, temperatures, and compositions. Thermodynamics and structure were simulated at ambient conditions, and self-diffusion coefficients were determined at ambient pressure and temperatures of 1250, 1500, 1750, and 2000 K. We find that the energy and excess free volume of the grain boundaries in forsterite depend significantly on the misorientation angle of the grain boundary. One of our modeled structures is compared with an high-resolution transmission electron micrograph (HRTEM) (Heinemann et al., 2005). We relate our findings to previous studies of grain boundaries in ionic materials and in metals. For small misorientation angles (up to 22.1°), grain boundary structures consist of an array of c-edge dislocations as suggested by Heinemann et al. (2005) and their energies can be readily fit with the Read-Shockley dislocation model for grain boundaries. For high misorientation angles (32.1° and 60.8

  15. Dislocation Content Measured Via 3D HR-EBSD Near a Grain Boundary in an AlCu Oligocrystal

    NASA Technical Reports Server (NTRS)

    Ruggles, Timothy; Hochhalter, Jacob; Homer, Eric

    2016-01-01

    Interactions between dislocations and grain boundaries are poorly understood and crucial to mesoscale plasticity modeling. Much of our understanding of dislocation-grain boundary interaction comes from atomistic simulations and TEM studies, both of which are extremely limited in scale. High angular resolution EBSD-based continuum dislocation microscopy provides a way of measuring dislocation activity at length scales and accuracies relevant to crystal plasticity, but it is limited as a two-dimensional technique, meaning the character of the grain boundary and the complete dislocation activity is difficult to recover. However, the commercialization of plasma FIB dual-beam microscopes have made 3D EBSD studies all the more feasible. The objective of this work is to apply high angular resolution cross correlation EBSD to a 3D EBSD data set collected by serial sectioning in a FIB to characterize dislocation interaction with a grain boundary. Three dimensional high angular resolution cross correlation EBSD analysis was applied to an AlCu oligocrystal to measure dislocation densities around a grain boundary. Distortion derivatives associated with the plasma FIB serial sectioning were higher than expected, possibly due to geometric uncertainty between layers. Future work will focus on mitigating the geometric uncertainty and examining more regions of interest along the grain boundary to glean information on dislocation-grain boundary interaction.

  16. Electrical transport through individual nanowires with transverse grain boundaries

    NASA Astrophysics Data System (ADS)

    Xue, X. Y.; Feng, P.; Wang, C.; Chen, Y. J.; Wang, Y. G.; Wang, T. H.

    2006-07-01

    V2O4•0.25H2O nanowires are synthesized via hydrothermal route. The nanowires are of metastable phase, and transverse grain boundaries are observed in their microstructures. Transport through individual V2O4•0.25H2O nanowires shows nonlinear current-voltage (I-V) characteristics in the bias range of -3to3V. The resistance rapidly decreases from 2.54to0.5MΩ as the bias is raised from 0to1V. Such behaviors can be attributed to the presence of the barrier at the transverse grain boundary. By analyzing the I-V curves at various temperatures, the effective barrier height is estimated to be about 0.13eV. Our results provide important information about how the microstructure mismatch affects the electrical properties.

  17. Crystalline orientation dependent photoresponse and heterogeneous behaviors of grain boundaries in perovskite solar cells

    NASA Astrophysics Data System (ADS)

    Jiang, Chuanpeng; Zhang, Pengpeng

    2018-02-01

    Using photoconductive atomic force microscopy and Kelvin probe force microscopy, we characterize the local electrical properties of grains and grain boundaries of organic-inorganic hybrid perovskite (CH3NH3PbI3) thin films on top of a poly(3,4-ethylenedioxythiophene)-polystyrene sulfonate (PEDOT:PSS)/ITO substrate. Three discrete photoconductivity levels are identified among perovskite grains, likely corresponding to the crystal orientation of each grain. Local J-V curves recorded on these grains further suggest an anti-correlation behavior between the short circuit current (JSC) and open circuit voltage (VOC). This phenomenon can be attributed to diffusion-limited surface recombination at the non-selective perovskite-tip contact, where a higher carrier mobility established in the perovskite grain results in an enhanced surface recombination and thus a lower VOC. In addition, the photoresponse of perovskite films displays a pronounced heterogeneity across the grain boundaries, with the boundaries formed between grains of the same photoconductivity level displaying even enhanced photocurrent and open circuit voltage compared to those of the adjacent grain interiors. These observations highlight the significance of controlling the microstructure of perovskite thin films, which will be a necessary route for further improving the efficiency of perovskite solar cells.

  18. Mechanisms of grain refinement in aluminum alloys in the process of severe plastic deformation

    NASA Astrophysics Data System (ADS)

    Kaibyshev, R. O.; Mazurina, I. A.; Gromov, D. A.

    2006-01-01

    A study of the mechanisms of grain refinement in the process of severe plastic deformation of two aluminum alloys, i.e., 2219 bearing nanometric particles of Al3Zr and low-alloy Al-3% Cu, is described. The alloys are deformed by the method of equal channel angular pressing at 250°C to a maximum strain degree of about 12. The angles of (sub)grain boundaries in alloy 2219 are determined with the help of transmission electron microscopy by the method of Kikuchi lines. The evolution of the microstructure in alloy Al-3% Cu is studied with the help of grain-boundary maps obtained by the method of electron back-scattered diffraction.

  19. Microstructural changes in Beta-silicon nitride grains upon crystallizing the grain-boundary glass

    NASA Technical Reports Server (NTRS)

    Lee, William E.; Hilmas, Gregory E.; Lange, F. F. (Editor)

    1991-01-01

    Crystallizing the grain boundary glass of a liquid phase sintered Si3N4 ceramic for 2 h or less at 1500 C led to formation of gamma Y2Si2O7. After 5 h at 1500 C, the gamma Y2Si2O7 had transformed to beta Y2Si2O7 with a concurrent dramatic increase in dislocation density within beta Si3N4 grains. Reasons for the increased dislocation density is discussed. Annealing for 20 h at 1500 C reduced dislocation densities to the levels found in as-sintered materials.

  20. A Cosserat crystal plasticity and phase field theory for grain boundary migration

    NASA Astrophysics Data System (ADS)

    Ask, Anna; Forest, Samuel; Appolaire, Benoit; Ammar, Kais; Salman, Oguz Umut

    2018-06-01

    The microstructure evolution due to thermomechanical treatment of metals can largely be described by viscoplastic deformation, nucleation and grain growth. These processes take place over different length and time scales which present significant challenges when formulating simulation models. In particular, no overall unified field framework exists to model concurrent viscoplastic deformation and recrystallization and grain growth in metal polycrystals. In this work a thermodynamically consistent diffuse interface framework incorporating crystal viscoplasticity and grain boundary migration is elaborated. The Kobayashi-Warren-Carter (KWC) phase field model is extended to incorporate the full mechanical coupling with material and lattice rotations and evolution of dislocation densities. The Cosserat crystal plasticity theory is shown to be the appropriate framework to formulate the coupling between phase field and mechanics with proper distinction between bulk and grain boundary behaviour.

  1. Transport properties through graphene grain boundaries: strain effects versus lattice symmetry

    NASA Astrophysics Data System (ADS)

    Hung Nguyen, V.; Hoang, Trinh X.; Dollfus, P.; Charlier, J.-C.

    2016-06-01

    As most materials available at the macroscopic scale, graphene samples usually appear in a polycrystalline form and thus contain grain boundaries. In the present work, the effect of uniaxial strain on the electronic transport properties through graphene grain boundaries is investigated using atomistic simulations. A systematic picture of transport properties with respect to the strain and lattice symmetry of graphene domains on both sides of the boundary is provided. In particular, it is shown that strain engineering can be used to open a finite transport gap in all graphene systems where the two domains are arranged in different orientations. This gap value is found to depend on the strain magnitude, on the strain direction and on the lattice symmetry of graphene domains. By choosing appropriately the strain direction, a large transport gap of a few hundred meV can be achieved when applying a small strain of only a few percents. For a specific class of graphene grain boundary systems, strain engineering can also be used to reduce the scattering on defects and thus to significantly enhance the conductance. With a large strain-induced gap, these graphene heterostructures are proposed to be promising candidates for highly sensitive strain sensors, flexible electronic devices and p-n junctions with non-linear I-V characteristics.

  2. Study on Iron Distribution and Electrical Activities at Grain Boundaries in Polycrystalline Silicon Substrate for Solar Cells

    NASA Astrophysics Data System (ADS)

    Arafune, Koji; Ohishi, Eichiro; Sai, Hitoshi; Terada, Yasuko; Ohshita, Yoshio; Yamaguchi, Masafumi

    2006-08-01

    To clarify the role of grain boundaries in iron sinks and carrier recombination centers, iron distributions and their chemical states were studied before and after gettering. They were measured by the X-ray microprobe fluorescence and the X-ray absorption in the near-edge structure using the beamline 37XU at the SPring-8 third-generation synchrotron facility. To determine the crystallographic orientation of the grain boundaries, electron backscatter diffraction measurements were performed. The distribution of electric active defects was characterized by electron-beam-induced current measurements. Before gettering, the iron was distributed in the small grain and its chemical state was similar to that of iron oxide. After gettering, the iron was redistributed along the small angle grain boundary, and its chemical state was similar to the iron silicide complexed with the iron oxide. Regarding the electrical activity, high carrier recombination was observed along the small-angle grain boundary. On the contrary, Σ 3 grain boundaries were relatively weak impurity sinks and showed low recombination activity.

  3. Dislocation creep accommodated Grain Boundary Sliding: A high strain rate/low temperature deformation mechanism in calcite ultramylonites

    NASA Astrophysics Data System (ADS)

    Rogowitz, Anna; Grasemann, Bernhard

    2014-05-01

    Grain boundary sliding (GBS) is an important grain size sensitive deformation mechanism that is often associated with extreme strain localization and superplasticity. Another mechanism has to operate simultaneously to GBS in order to prevent overlaps and voids between sliding grains. One of the most common accommodating mechanisms is diffusional creep but, recently, dislocation creep has been reported to operate simultaneous to GBS. Due to the formation of a flanking structure in nearly pure calcite marble on Syros (Cyclades, Greece) at lower greenschist facies conditions, an extremely fine grained ultramylonite developed. The microstructure of the layer is characterized by (1) calcite grains with an average grain size of 3.6 µm (developed by low temperature/high strain rate grain boundary migration recrystallization, BLG), (2) grain boundary triple junctions with nearly 120° angles and (3) small cavities preferentially located at triple junctions and at grain boundaries in extension. These features suggest that the dominant deformation mechanism was GBS. In order to get more information on the accommodation mechanism detailed microstructural and textural analyses have been performed on a FEI Quanta 3D FEG instrument equipped with an EDAX Digiview IV EBSD camera. The misorientation distribution curves for correlated and uncorrelated grains follow almost perfect the calculated theoretical curve for a random distribution, which is typical for polycrystalline material deformed by GBS. However, the crystallographic preferred orientation indicates that dislocation creep might have operated simultaneously. We also report Zener-Stroh cracks resulting from dislocation pile up, indicating that dislocation movement was active. We, therefore, conclude that the dominant deformation mechanism was dislocation creep accommodated grain boundary sliding. This is consistent with the observed grain size range that plots at the field boundary between grain size insensitive and grain

  4. Experimental Characterization and Simulation of Slip Transfer at Grain Boundaries and Microstructurally-Sensitive Crack Propagation

    NASA Technical Reports Server (NTRS)

    Gupta, Vipul; Hochhalter, Jacob; Yamakov, Vesselin; Scott, Willard; Spear, Ashley; Smith, Stephen; Glaessgen, Edward

    2013-01-01

    A systematic study of crack tip interaction with grain boundaries is critical for improvement of multiscale modeling of microstructurally-sensitive fatigue crack propagation and for the computationally-assisted design of more durable materials. In this study, single, bi- and large-grain multi-crystal specimens of an aluminum-copper alloy are fabricated, characterized using electron backscattered diffraction (EBSD), and deformed under tensile loading and nano-indentation. 2D image correlation (IC) in an environmental scanning electron microscope (ESEM) is used to measure displacements near crack tips, grain boundaries and within grain interiors. The role of grain boundaries on slip transfer is examined using nano-indentation in combination with high-resolution EBSD. The use of detailed IC and EBSD-based experiments are discussed as they relate to crystal-plasticity finite element (CPFE) model calibration and validation.

  5. Correlation between grain boundary misorientation and M{sub 23}C{sub 6} precipitation behaviors in a wrought Ni-based superalloy

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Tang, Bin, E-mail: toby198489@163.com; Jiang, Li; Hu, Rui

    2013-04-15

    The correlation between the grain boundary misorientation and the precipitation behaviors of intergranular M{sub 23}C{sub 6} carbides in a wrought Ni–Cr–W superalloy was investigated by using the electron backscattered diffraction (EBSD) technique. It was observed that the grain boundaries with a misorientation angle less than 20°, as well as all coincidence site lattice (CSL) boundaries, are immune to precipitation of the M{sub 23}C{sub 6} carbides; in contrast, the random high-angle grain boundaries with a misorientation angle of 20°–40° provide preferential precipitation sites of the M{sub 23}C{sub 6} carbides at the random high-angle grain boundaries with a higher misorientation angle ofmore » 55°–60°/[2 2 3] turn to retard precipitation of M{sub 23}C{sub 6} carbides owing to their nature like the Σ3 grain boundaries and retard the precipitation of M{sub 23}C{sub 6} carbides. The low-angle and certain random grain boundary segments induced by twins were found to interrupt the precipitation of the M{sub 23}C{sub 6} carbides along the high-angle grain boundaries. - Highlights: ► The low angle grain boundaries and CSL boundaries are immune to precipitation. ► M23C6 precipitate preferentially at random grain boundaries within 20°–40°. ► Some certain random grain boundary segments interrupt M23C6 precipitation.« less

  6. TOPICAL REVIEW: Importance of low-angle grain boundaries in YBa2Cu3O7-δ coated conductors

    NASA Astrophysics Data System (ADS)

    Durrell, J. H.; Rutter, N. A.

    2009-01-01

    Over the past ten years the perception of grain boundaries in YBa2Cu3O7-δ conductors has changed greatly. They are now not a problem to be eliminated, but an inevitable and potentially favourable part of the material. This change has arisen as a consequence of new manufacturing techniques which result in excellent grain alignment, reducing the spread of grain boundary misorientation angles. At the same time there is considerable recent evidence which indicates that the variation of properties of grain boundaries with mismatch angle is more complex than a simple exponential decrease in critical current. This is due to the fact that low-angle grain boundaries represent a qualitatively different system to high-angle boundaries. The time is therefore right for a targeted review of research into low-angle YBa2Cu3O7-δ grain boundaries. This article does not purport to be a comprehensive review of the physics of grain boundaries as found in YBa2Cu3O7-δ in general; for a broader overview we would recommend that the reader consult the comprehensive review of Hilgenkamp and Mannhart (2002 Rev. Mod. Phys. 74 485). The purpose of this article is to review the origin and properties of the low-angle grain boundaries found in YBa2Cu3O7-δ coated conductors both individually and as a collective system.

  7. Size-Dependent Grain-Boundary Structure with Improved Conductive and Mechanical Stabilities in Sub-10-nm Gold Crystals

    NASA Astrophysics Data System (ADS)

    Wang, Chunyang; Du, Kui; Song, Kepeng; Ye, Xinglong; Qi, Lu; He, Suyun; Tang, Daiming; Lu, Ning; Jin, Haijun; Li, Feng; Ye, Hengqiang

    2018-05-01

    Low-angle grain boundaries generally exist in the form of dislocation arrays, while high-angle grain boundaries (misorientation angle >15 ° ) exist in the form of structural units in bulk metals. Here, through in situ atomic resolution aberration corrected electron microscopy observations, we report size-dependent grain-boundary structures improving both stabilities of electrical conductivity and mechanical properties in sub-10-nm-sized gold crystals. With the diameter of a nanocrystal decreasing below 10 nm, the high-angle grain boundary in the crystal exists as an array of dislocations. This size effect may be of importance to a new generation of interconnects applications.

  8. Determination of the five parameter grain boundary character distribution of nanocrystalline alpha-zirconium thin films using transmission electron microscopy

    DOE PAGES

    Ghamarian, I.; Samani, P.; Rohrer, G. S.; ...

    2017-03-24

    Grain boundary engineering and other fundamental materials science problems (e.g., phase transformations and physical properties) require an improvement in the understanding of the type and population of grain boundaries in a given system – yet, databases are limited in number and spare in detail, including for hcp crystals such as zirconium. One way to rapidly obtain databases to analyze is to use small-grained materials and high spatial resolution orientation microscopy techniques, such as ASTAR™/precession electron diffraction. To demonstrate this, a study of grain boundary character distributions was conducted for α-zirconium deposited at room temperature on fused silica substrates using physicalmore » vapor deposition. The orientation maps of the nanocrystalline thin films were acquired by the ASTARα/precession electron diffraction technique, a new transmission electron microscope based orientation microscopy method. The reconstructed grain boundaries were classified as pure tilt, pure twist, 180°-twist and 180°-tilt grain boundaries based on the distribution of grain boundary planes with respect to the angle/axis of misorientation associated with grain boundaries. The results of the current study were compared to the results of a similar study on α-titanium and the molecular dynamics results of grain boundary energy for α-titanium.« less

  9. Uranium vacancy mobility at the Σ5 symmetric tilt and Σ5 twist grain boundaries in UO₂

    DOE PAGES

    Uberuaga, Blas Pedro; Andersson, David A.

    2015-10-01

    Ionic transport at grain boundaries in oxides dictates a number of important phenomena, from ionic conductivity to sintering to creep. For nuclear fuels, it also influences fission gas bubble nucleation and growth. Here, using a combination of atomistic calculations and object kinetic Monte Carlo (okMC) simulations, we examine the kinetic pathways associated with uranium vacancies at two model grain boundaries in UO 2. The barriers for vacancy motion were calculated using the nudged elastic band method at all uranium sites at each grain boundary and were used as the basis of the okMC simulations. For both boundaries considered – amore » simple tilt and a simple twist boundary – the mobility of uranium vacancies is significantly higher than in the bulk. For the tilt boundary, there is clearly preferred migration along the tilt axis as opposed to in the perpendicular direction while, for the twist boundary, migration is essentially isotropic within the boundary plane. These results show that cation defect mobility in fluorite-structured materials is enhanced at certain types of grain boundaries and is dependent on the boundary structure with the tilt boundary exhibiting higher rates of migration than the twist boundary.« less

  10. Ceramic transactions - Materials processing and design: Grain-boundary-controlled properties of fine ceramics II. Volume 44

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Niihara, Koichi; Ishizaki, Kozo; Isotani, Mitsuo

    This volume contains selected papers presented at a workshop by the Japan Fine Ceramics Center, `Materials Processing and Design Through Better Control of Grain Boundaries: Emphasizing Fine Ceramics II,` which was held March 17-19, 1994, in Koda-cho, Aichi, Japan. The focus of the workshop was the application of grain boundary phenomena to materials processing and design. The topics covered included electronic materials, evaluation methods, structural materials, and interfaces. Also included is an illuminating overview of the current status of work on grain boundary assisted materials processing and design, particularly for fine ceramics. The volume`s chapter titles are: Electron Microscopy, Evaluation,more » Grain Boundary Control and Design, Functional Ceramics, Composite Materials, Synthesis and Sintering, and Mechanical Properties.« less

  11. Mixed conduction and grain boundary effect in lithium niobate under high pressure

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Wang, Qinglin; Center for High Pressure Science and Technology Advanced Research, Changchun 130012; Liu, Cailong

    2015-03-30

    The charge transport behavior of lithium niobate has been investigated by in situ impedance measurement up to 40.6 GPa. The Li{sup +} ionic conduction plays a dominant role in the transport process. The relaxation process is described by the Maxwell-Wagner relaxation arising at the interfaces between grains and grain boundaries. The grain boundary microstructure rearranges after the phase transition, which improves the bulk dielectric performance. The theoretical calculations show that the decrease of bulk permittivity with increasing pressure in the Pnma phase is caused by the pressure-induced enhancement of electron localization around O atoms, which limits the polarization of Nb-O electricmore » dipoles.« less

  12. Molecular Dynamics Simulations of Grain Boundary and Bulk Diffusion in Metals.

    NASA Astrophysics Data System (ADS)

    Plimpton, Steven James

    Diffusion is a microscopic mass transport mechanism that underlies many important macroscopic phenomena affecting the structural, electrical, and mechanical properties of metals. This thesis presents results from atomistic simulation studies of diffusion both in bulk and in the fast diffusion paths known as grain boundaries. Using the principles of molecular dynamics single boundaries are studied and their structure and dynamic properties characterized. In particular, tilt boundary bicrystal and bulk models of fcc Al and bcc alpha-Fe are simulated. Diffusion coefficients and activation energies for atomic motion are calculated for both models and compared to experimental data. The influence of the interatomic pair potential on the diffusion is studied in detail. A universal relation between the melting temperature that a pair potential induces in a simulated bulk model and the potential energy barrier height for atomic hopping is derived and used to correlate results for a wide variety of pair potentials. Using these techniques grain boundary and bulk diffusion coefficients for any fcc material can be estimated from simple static calculations without the need to perform more time-consuming dynamic simulations. The influences of two other factors on grain boundary diffusion are also studied because of the interest of the microelectronics industry in the diffusion related reliability problem known as electromigration. The first factor, known to affect the self diffusion rate of Al, is the presence of Cu impurity atoms in Al tilt boundaries. The bicrystal model for Al is seeded randomly with Cu atoms and a simple hybrid Morse potential used to model the Al-Cu interaction. While some effect due to the Cu is noted, it is concluded that pair potentials are likely an inadequate approximation for the alloy system. The second factor studied is the effect of the boundary orientation angle on the diffusion rate. Symmetric bcc Fe boundaries are relaxed to find optimal

  13. Grain boundary oxidation and an analysis of the effects of oxidation on fatigue crack nucleation life

    NASA Technical Reports Server (NTRS)

    Oshida, Y.; Liu, H. W.

    1988-01-01

    The effects of preoxidation on subsequent fatigue life were studied. Surface oxidation and grain boundary oxidation of a nickel-base superalloy (TAZ-8A) were studied at 600 to 1000 C for 10 to 1000 hours in air. Surface oxides were identified and the kinetics of surface oxidation was discussed. Grain boundary oxide penetration and morphology were studied. Pancake type grain boundary oxide penetrates deeper and its size is larger, therefore, it is more detrimental to fatigue life than cone-type grain boundary oxide. Oxide penetration depth, a (sub m), is related to oxidation temperature, T, and exposure time, t, by an empirical relation of the Arrhenius type. Effects of T and t on statistical variation of a (sub m) were analyzed according to the Weibull distribution function. Once the oxide is cracked, it serves as a fatigue crack nucleus. Statistical variation of the remaining fatigue life, after the formation of an oxide crack of a critical length, is related directly to the statistical variation of grain boundary oxide penetration depth.

  14. Grain boundary oxidation and an analysis of the effects of pre-oxidation on subsequent fatigue life

    NASA Technical Reports Server (NTRS)

    Oshida, Y.; Liu, H. W.

    1986-01-01

    The effects of preoxidation on subsequent fatigue life were studied. Surface oxidation and grain boundary oxidation of a nickel-base superalloy (TAZ-8A) were studied at 600 to 1000 C for 10 to 1000 hours in air. Surface oxides were identified and the kinetics of surface oxidation was discussed. Grain boundary oxide penetration and morphology were studied. Pancake type grain boundary oxide penetrates deeper and its size is larger, therefore, it is more detrimental to fatigue life than cone-type grain boundary oxide. Oxide penetration depth, a (sub m), is related to oxidation temperature, T, and exposure time, t, by an empirical relation of the Arrhenius type. Effects of T and t on statistical variation of a (sub m) were analyzed according to the Weibull distribution function. Once the oxide is cracked, it serves as a fatigue crack nucleus. Statistical variation of the remaining fatigue life, after the formation of an oxide crack of a critical length, is related directly to the statistical variation of grain boundary oxide penetration depth.

  15. Physics of grain boundaries in polycrystalline photovoltaic semiconductors

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Yan, Yanfa, E-mail: yanfa.yan@utoledo.edu; Yin, Wan-Jian; Wu, Yelong

    2015-03-21

    Thin-film solar cells based on polycrystalline Cu(In,Ga)Se{sub 2} (CIGS) and CdTe photovoltaic semiconductors have reached remarkable laboratory efficiencies. It is surprising that these thin-film polycrystalline solar cells can reach such high efficiencies despite containing a high density of grain boundaries (GBs), which would seem likely to be nonradiative recombination centers for photo-generated carriers. In this paper, we review our atomistic theoretical understanding of the physics of grain boundaries in CIGS and CdTe absorbers. We show that intrinsic GBs with dislocation cores exhibit deep gap states in both CIGS and CdTe. However, in each solar cell device, the GBs can bemore » chemically modified to improve their photovoltaic properties. In CIGS cells, GBs are found to be Cu-rich and contain O impurities. Density-functional theory calculations reveal that such chemical changes within GBs can remove most of the unwanted gap states. In CdTe cells, GBs are found to contain a high concentration of Cl atoms. Cl atoms donate electrons, creating n-type GBs between p-type CdTe grains, forming local p-n-p junctions along GBs. This leads to enhanced current collections. Therefore, chemical modification of GBs allows for high efficiency polycrystalline CIGS and CdTe thin-film solar cells.« less

  16. Physics of grain boundaries in polycrystalline photovoltaic semiconductors

    DOE PAGES

    Yan, Yanfa; Yin, Wan-Jian; Wu, Yelong; ...

    2015-03-16

    Thin-film solar cells based on polycrystalline Cu(In,Ga)Se 2 (CIGS) and CdTe photovoltaic semiconductors have reached remarkable laboratory efficiencies. It is surprising that these thin-film polycrystalline solar cells can reach such high efficiencies despite containing a high density of grain boundaries (GBs), which would seem likely to be nonradiative recombination centers for photo-generated carriers. In this study, we review our atomistic theoretical understanding of the physics of grain boundaries in CIGS and CdTe absorbers. We show that intrinsic GBs with dislocation cores exhibit deep gap states in both CIGS and CdTe. Although, in each solar cell device, the GBs can bemore » chemically modified to improve their photovoltaic properties. In CIGS cells, GBs are found to be Cu-rich and contain O impurities. Density-functional theory calculations reveal that such chemical changes within GBs can remove most of the unwanted gap states. In CdTe cells, GBs are found to contain a high concentration of Cl atoms. Cl atoms donate electrons, creating n-type GBs between p-type CdTe grains, forming local p-n-p junctions along GBs. This leads to enhanced current collections. In conclusion, chemical modification of GBs allows for high efficiency polycrystalline CIGS and CdTe thin-film solar cells.« less

  17. Misoriented grain boundaries vicinal to the ? twin in Nickel part II: thermodynamics of hydrogen segregation

    NASA Astrophysics Data System (ADS)

    O'Brien, Christopher J.; Foiles, Stephen M.

    2016-05-01

    Grain boundary engineered materials are of immense interest for their resistance to hydrogen embrittlement. This work builds on the work undertaken in Part I on the thermodynamic stability and structure of misoriented grain boundaries vicinal to the ?? (coherent-twin) boundary to examine hydrogen segregation to those boundaries. The segregation of hydrogen reflects the asymmetry of the boundary structure with the sense of rotation of the grains about the coherent-twin boundary, and the temperature-dependent structural transition present in one sense of misorientation. This work also finds that the presence of hydrogen affects a change in structure of the boundaries with increasing concentration. The structural change effects only one sense of misorientation and results in the reduction in length of the emitted stacking faults. Moreover, the structural change results in the generation of occupied sites populated by more strongly bound hydrogen. The improved understanding of misoriented twin grain boundary structure and the effect on hydrogen segregation resulting from this work is relevant to higher length-scale models. To that end, we examine commonly used metrics such as free volume and atomic stress at the boundary. Free volume is found not to be useful as a surrogate for predicting the degree of hydrogen segregation, whereas the volumetric virial stress reliably predicts the locations of hydrogen segregation and exclusion at concentrations below saturation or the point where structural changes are induced by increasing hydrogen concentration.

  18. Grain boundary engineering to control the discontinuous precipitation in multicomponent U10Mo alloy

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Devaraj, Arun; Kovarik, Libor; Kautz, Elizabeth

    Grain boundaries in metallic alloys often play a crucial role, not only in determining the mechanical properties or thermal stability of alloys, but also in dictating the phase transformation kinetics during thermomechanical processing. We demonstrate that locally stabilized structure and compositional segregation at grain boundaries—“grain boundary complexions”—in a complex multicomponent alloy can be modified to influence the kinetics of cellular transformation during subsequent thermomechanical processing. Using aberration-corrected scanning transmission electron microscopy and atom probe tomography analysis of a metallic nuclear fuel highly relevant to worldwide nuclear non-proliferation efforts —uranium-10 wt% molybdenum (U-10Mo) alloy, new evidence for the existence of grainmore » boundary complexion is provided. We then modified the concentration of impurities dissolved in Υ-UMo grain interiors and/or segregated to Υ-UMo grain boundaries by changing the homogenization treatment, and these effects were used used to retard the kinetics of cellular transformation during subsequent sub-eutectoid annealing in this U-10-Mo alloy during sub-eutectoid annealing. Thus, this work provided insights on tailoring the final microstructure of the U-10Mo alloy, which can potentially improve the irradiation performance of this important class of alloy fuels.« less

  19. Graphene quantum dot incorporated perovskite films: passivating grain boundaries and facilitating electron extraction.

    PubMed

    Fang, Xiang; Ding, Jianning; Yuan, Ningyi; Sun, Peng; Lv, Minghang; Ding, Guqiao; Zhu, Chong

    2017-02-22

    Organic-inorganic halide perovskites have emerged as attractive materials for use in photovoltaic cells. Owing to the existence of dangling bonds at the grain boundaries between perovskite crystals, minimizing the charge recombination at the surface or grain boundaries by passivating these trap states has been identified to be one of the most important strategies for further optimization of device performance. Previous reports have mainly focused on surface passivation by inserting special materials such as graphene or fullerene between the electron transfer layer and the perovskite film. Here, we report an enhanced efficiency of mesoscopic perovskite solar cells by using graphene quantum dots (GQDs) to passivate the grain boundaries of CH 3 NH 3 PbI 3 . The highest efficiency (17.62%) is achieved via decoration with 7% GQDs, which is an 8.2% enhancement with respect to a pure perovskite based device. Various analyses including electrochemical impedance spectroscopy, time-resolved photoluminescence decay and open-circuit voltage decay measurements are employed in investigating the mechanism behind the improvement in device performance. The findings reveal two important roles played by GQDs in promoting the performance of perovskite solar cells - that GQDs are conducive to facilitating electron extraction and can effectively passivate the electron traps at the perovskite grain boundaries.

  20. Fluid distribution in grain boundaries of natural fine-grained rock salt deformed at low differential stress (Qom Kuh salt fountain, central Iran): Implications for rheology and transport properties

    NASA Astrophysics Data System (ADS)

    Desbois, Guillaume; Urai, Janos L.; de Bresser, Johannes H. P.

    2012-10-01

    We used a combination of broad ion beam cross-sectioning and cryogenic SEM to image polished surfaces and corresponding pairs of fractured grain boundaries in an investigation of grain boundary microstructures and fluid distribution in naturally deformed halite from the Qom Kuh salt glacier (central Iran). At the scale of observations, four types of fluid-filled grain boundary can be distinguished by morphology (from straight to wavy), thickness (from 5000 to 50 nm) and the presence of fluid inclusions. The mobility of the brine is shown after cutting the inclusions by broad ion beam (BIB) in vacuum and fine-grained halite forms efflorescence and precipitates on internal walls of inclusions. At cryogenic temperature, grain boundary brine is shown either as continuous film or in isolated inclusions. The halite-halite grain boundary between isolated fluid inclusions is interpreted to have formed by fluid-assisted grain boundary healing. Preliminary experiments on the samples at shear stress conditions of natural salt glacier show very slow strain rates (7.4 × 10-10 s-1 and 1 × 10-9 s-1), which are less than expected for pressure solution creep. Both microstructures and deformation experiments suggest interfacial energy-driven grain boundary healing and therefore rendering inactive the pressure solution creep in our samples. This result disagrees with previous microstructural studies of the same sample, which showed microstructural evidence for pressure solution (and dislocation creep). Different explanations are discussed, which imply that both healing and reactivation of grain boundaries are important in salt glaciers, leading to heterogeneous distribution of deformation mechanisms and strain rates in both space and time.

  1. Atom Probe Tomography Studies on the Cu(In,Ga)Se2 Grain Boundaries

    PubMed Central

    Cojocaru-Mirédin, Oana; Schwarz, Torsten; Choi, Pyuck-Pa; Herbig, Michael; Wuerz, Roland; Raabe, Dierk

    2013-01-01

    Compared with the existent techniques, atom probe tomography is a unique technique able to chemically characterize the internal interfaces at the nanoscale and in three dimensions. Indeed, APT possesses high sensitivity (in the order of ppm) and high spatial resolution (sub nm). Considerable efforts were done here to prepare an APT tip which contains the desired grain boundary with a known structure. Indeed, site-specific sample preparation using combined focused-ion-beam, electron backscatter diffraction, and transmission electron microscopy is presented in this work. This method allows selected grain boundaries with a known structure and location in Cu(In,Ga)Se2 thin-films to be studied by atom probe tomography. Finally, we discuss the advantages and drawbacks of using the atom probe tomography technique to study the grain boundaries in Cu(In,Ga)Se2 thin-film solar cells. PMID:23629452

  2. Study of energy vs misorientation for grain boundaries in gold by crystallite rotation method - I. (001) twist boundaries

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Chan, S-W; Balluffi, R.W.

    1985-06-01

    Small gold crystallites ( about50-80 nm dia) were welded to thin film (001) single crystal gol substrates at a series of predetermined (001) twist angles in the range 0.45/sup 0/. A pure (001) twist boundary therefore existed in each welded neck region which could be observed directly by transmission electron microscopy at normal incidence. Upon annealing, the crystallites rotated around (001) when the boundary energy varied with theta. The crystallites rotated into three misorientations corresponding to the special ..sigma..1 and ..sigma..5 misorientations and a symmetry related misorientation at theta = 45/sup 0/. These results indicate the existence of grain boundarymore » dislocation (GBD) related cusps on the boundary energy vs theta curve a ..sigma..1 and ..sigma..5. The rotations occurred conservatively by the motion of screw GBDs which could be observed directly by the transmission microscopy in certain regimes of theta. The results are relevant to recent calculations of the energies of (001) twist boundaries and the applicability of the GBD/structural unit model for grain boundaries.« less

  3. Method of making quasi-grain boundary-free polycrystalline solar cell structure and solar cell structure obtained thereby

    DOEpatents

    Gonzalez, Franklin N.; Neugroschel, Arnost

    1984-02-14

    A new solar cell structure is provided which will increase the efficiency of polycrystalline solar cells by suppressing or completely eliminating the recombination losses due to the presence of grain boundaries. This is achieved by avoiding the formation of the p-n junction (or other types of junctions) in the grain boundaries and by eliminating the grain boundaries from the active area of the cell. This basic concept can be applied to any polycrystalline material; however, it will be most beneficial for cost-effective materials having small grains, including thin film materials.

  4. Defects at grain boundaries: A coarse-grained, three-dimensional description by the amplitude expansion of the phase-field crystal model

    NASA Astrophysics Data System (ADS)

    Salvalaglio, Marco; Backofen, Rainer; Elder, K. R.; Voigt, Axel

    2018-05-01

    We address a three-dimensional, coarse-grained description of dislocation networks at grain boundaries between rotated crystals. The so-called amplitude expansion of the phase-field crystal model is exploited with the aid of finite element method calculations. This approach allows for the description of microscopic features, such as dislocations, while simultaneously being able to describe length scales that are orders of magnitude larger than the lattice spacing. Moreover, it allows for the direct description of extended defects by means of a scalar order parameter. The versatility of this framework is shown by considering both fcc and bcc lattice symmetries and different rotation axes. First, the specific case of planar, twist grain boundaries is illustrated. The details of the method are reported and the consistency of the results with literature is discussed. Then, the dislocation networks forming at the interface between a spherical, rotated crystal embedded in an unrotated crystalline structure, are shown. Although explicitly accounting for dislocations which lead to an anisotropic shrinkage of the rotated grain, the extension of the spherical grain boundary is found to decrease linearly over time in agreement with the classical theory of grain growth and recent atomistic investigations. It is shown that the results obtained for a system with bcc symmetry agree very well with existing results, validating the methodology. Furthermore, fully original results are shown for fcc lattice symmetry, revealing the generality of the reported observations.

  5. Correlating Atom Probe Tomography with Atomic-Resolved Scanning Transmission Electron Microscopy: Example of Segregation at Silicon Grain Boundaries.

    PubMed

    Stoffers, Andreas; Barthel, Juri; Liebscher, Christian H; Gault, Baptiste; Cojocaru-Mirédin, Oana; Scheu, Christina; Raabe, Dierk

    2017-04-01

    In the course of a thorough investigation of the performance-structure-chemistry interdependency at silicon grain boundaries, we successfully developed a method to systematically correlate aberration-corrected scanning transmission electron microscopy and atom probe tomography. The correlative approach is conducted on individual APT and TEM specimens, with the option to perform both investigations on the same specimen in the future. In the present case of a Σ9 grain boundary, joint mapping of the atomistic details of the grain boundary topology, in conjunction with chemical decoration, enables a deeper understanding of the segregation of impurities observed at such grain boundaries.

  6. Phase-field study of grain boundary tracking behavior in crack-seal microstructures

    NASA Astrophysics Data System (ADS)

    Ankit, Kumar; Nestler, Britta; Selzer, Michael; Reichardt, Mathias

    2013-12-01

    In order to address the growth of crystals in veins, a multiphase-field model is used to capture the dynamics of crystals precipitating from a super-saturated solution. To gain a detailed understanding of the polycrystal growth phenomena in veins, we investigate the influence of various boundary conditions on crystal growth. In particular, we analyze the formation of vein microstructures resulting from the free growth of crystals as well as crack-sealing processes. We define the crystal symmetry by considering the anisotropy in surface energy to simulate crystals with flat facets and sharp corners. The resulting growth competition of crystals with different orientations is studied to deduce a consistent orientation selection rule in the free-growth regime. Using crack-sealing simulations, we correlate the grain boundary tracking behavior depending on the relative rate of crack opening, opening trajectory, initial grain size, and wall roughness. Further, we illustrate how these parameters induce the microstructural transition between blocky (crystals growing anisotropically) to fibrous morphology (isotropic) and formation of grain boundaries. The phase-field simulations of crystals in the free-growth regime (in 2D and 3D) indicate that the growth or consumption of a crystal is dependent on the orientation difference with neighboring crystals. The crack-sealing simulation results (in 2D and 3D) reveal that crystals grow isotropically and grain boundaries track the opening trajectory if the wall roughness is high, opening increments are small, and crystals touch the wall before the next crack increment starts. Further, we find that within the complete crack-seal regime, anisotropy in surface energy results in the formation of curved/oscillating grain boundaries (instead of straight) when the crack-opening velocity is increased and wall roughness is not sufficiently high. Additionally, the overall capability of phase-field method to simulate large-scale polycrystal

  7. Microstructural analysis of biodegradable Mg-0.9Ca-1.2Zr alloy

    NASA Astrophysics Data System (ADS)

    Istrate, B.; Munteanu, C.; Geanta, V.; Baltatu, S.; Focsaneanu, S.; Earar, K.

    2016-08-01

    Magnesium alloys have applications in aerospace and medical applications as biodegradable orthopedic implants. Alloying with biocompatible elements, such as calcium or zirconium contribute to refining the the microstructure and improves corrosion resistance with the formation of an eutectic compound - Mg2Ca at boundary alpha-Mg grains. The purpose of this paper is to present the microstructure throw optical and scanning electron methods and phase and constituents identification with X-ray analysis. The results showed the presence of alpha-Mg grains with formation of a mechanical compound - Mg2Ca and appearance of alpha- Zr phase relatively uniformly distributed in nests.

  8. Improvement in plasma illumination properties of ultrananocrystalline diamond films by grain boundary engineering

    NASA Astrophysics Data System (ADS)

    Sankaran, K. J.; Srinivasu, K.; Chen, H. C.; Dong, C. L.; Leou, K. C.; Lee, C. Y.; Tai, N. H.; Lin, I. N.

    2013-08-01

    Microstructural evolution of ultrananocrystalline diamond (UNCD) films as a function of substrate temperature (TS) and/or by introducing H2 in Ar/CH4 plasma is investigated. Variation of the sp2 and sp3 carbon content is analyzed using UV-Raman and near-edge X-ray absorption fine structure spectra. Morphological and microstructural studies confirm that films deposited using Ar/CH4 plasma at low TS consist of a random distribution of spherically shaped ultra-nano diamond grains with distinct sp2-bonded grain boundaries, which are attributed to the adherence of CH radicals to the nano-sized diamond clusters. By increasing TS, adhering efficiency of CH radicals to the diamond lattice drops and trans-polyacetylene (t-PA) encapsulating the nano-sized diamond grains break, whereas the addition of 1.5% H2 in Ar/CH4 plasma at low TS induces atomic hydrogen that preferentially etches out the t-PA attached to ultra-nano diamond grains. Both cases make the sp3-diamond phase less passivated. This leads to C2 radicals attaching to the diamond lattice promoting elongated clustered grains along with a complicated defect structure. Such a grain growth model is highly correlated to explain the technologically important functional property, namely, plasma illumination (PI) of UNCD films. Superior PI properties, viz. low threshold field of 0.21 V/μm with a high PI current density of 4.10 mA/cm2 (at an applied field of 0.25 V/μm) and high γ-coefficient (0.2604) are observed for the UNCD films possessing ultra-nano grains with a large fraction of grain boundary phases. The grain boundary component consists of a large amount of sp2-carbon phases that possibly form interconnected paths for facilitating the transport of electrons and the electron field emission process that markedly enhance PI properties.

  9. A Numerical Model of Anisotropic Mass Transport Through Grain Boundary Networks

    NASA Astrophysics Data System (ADS)

    Wang, Yibo

    Tin (Sn) thin films are commonly used in electronic circuit applications as coatings on contacts and solders for joining components. It is widely observed, for some such system, that whiskers---long, thin crystalline structures---emerge and grow from the film. The Sn whisker phenomenon has become a highly active research area since Sn whiskers have caused a large amount of damage and loss in manufacturing, military, medical and power industries. Though lead (Pb) addition to Sn has been used to solve this problem for over five decades, the adverse environmental and health effects of Pb have motivated legislation to severely constrain Pb use in society. People are researching and seeking the reasons which cause whiskers and corresponding methods to solve the problem. The contributing factors to cause a Sn whisker are potentially many and much still remains unknown. Better understanding of fundamental driving forces should point toward strategies to improve (a) the accuracy with which we can predict whisker formation, and (b) our ability to mitigate the phenomenon. This thesis summarizes recent important research achievements in understanding Sn whisker formation and growth, both experimentally and theoretically. Focus is then placed on examining the role that anisotropy in grain boundary diffusivity plays in determining whisker characteristics (specifically, whether they form and, if so, where on a surface). To study this aspect of the problem and to enable future studies on stress driven grain boundary diffusion, this thesis presents a numerical anisotropic mass transport model. In addition to presenting details of the model and implementation, model predictions for a set of increasingly complex grain boundary networks are discussed. Preliminary results from the model provide evidence that anisotropic grain boundary diffusion may be a primary driving mechanism in whisker formation.

  10. Linking Grain Boundary Microstructure to Stress Corrosion Cracking of Cold Rolled Alloy 690 in PWR Primary Water

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Bruemmer, Stephen M.; Olszta, Matthew J.; Toloczko, Mychailo B.

    2012-10-01

    Grain boundary microstructures and microchemistries are examined in cold-rolled alloy 690 tubing and plate materials and comparisons are made to intergranular stress corrosion cracking (IGSCC) behavior in PWR primary water. Chromium carbide precipitation is found to be a key aspect for materials in both the mill annealed and thermally treated conditions. Cold rolling to high levels of reduction was discovered to produce small IG voids and cracked carbides in alloys with a high density of grain boundary carbides. The degree of permanent grain boundary damage from cold rolling was found to depend directly on the initial IG carbide distribution. Formore » the same degree of cold rolling, alloys with few IG precipitates exhibited much less permanent damage. Although this difference in grain boundary damage appears to correlate with measured SCC growth rates, crack tip examinations reveal that cracked carbides appeared to blunt propagation of IGSCC cracks in many cases. Preliminary results suggest that the localized grain boundary strains and stresses produced during cold rolling promote IGSCC susceptibility and not the cracked carbides and voids.« less

  11. Effect of Trace Levels of Si on Microstructure and Grain Boundary Segregation in DOP-26 Iridium Alloy

    NASA Astrophysics Data System (ADS)

    Pierce, Dean; Muralidharan, Govindarajan; Heatherly, Lee; Fox, Ethan

    2018-03-01

    The thermodynamics and kinetics of Silicon (Si) segregation to grain boundaries in Iridium alloy DOP-26 with added trace levels of Si of 6, 11, 29, and 36 wppm was studied by Auger Electron Spectroscopy. The four alloys were annealed at 1500 or 1535 °C for 19 or 76 hours followed by cooling at three different rates. Si enrichment at the grain boundaries (GB) increased with increasing bulk Si content, with the grain boundary Si enrichment factors ranging from 62 to 344, depending on the bulk Si content and the cooling rate. Grain boundary Si contents increased with decreasing cooling rate in all alloys, indicating that Si GB segregation is influenced by both thermodynamic and kinetic factors in the alloys and temperature ranges of the study. A Langmuir-McLean isotherm-based model was successfully used to predict the temperature dependence of GB Si segregation in DOP-26 alloys with Si additions and estimate the temperature independent free energy of Si segregation to grain boundaries in DOP-26.

  12. S–Te Interdiffusion within Grains and Grain Boundaries in CdTe Solar Cells

    DOE PAGES

    Li, C.; Poplawsky, J.; Paudel, N.; ...

    2014-09-19

    At the CdTe/CdS interface, a significant Te-S interdiffusion has been found a few nanometers into the grain interiors with scanning transmission electron microscopy (STEM) and electron energy loss spectroscopy (EELS). S substitution at Te sites has been directly resolved in CdTe with STEM Z-contrast images. Moreover, when enough S substitutes for Te, a structural transformation from zinc-blende to wurtzite has been observed. Cl segregation has also been found at the interface. STEM electron-beam-induced current (EBIC) shows that the p-n junction occurs a few nm into the CdTe grains, which is consistent with the S diffusion range we observe. The shiftmore » of the p-n junction suggests a buried homo-junction which would help reduce non-radiative recombination at the junction. Meanwhile, long-range S diffusion in CdTe grain boundaries (GBs) has been detected, as well as Te and Cl diffusion in CdS GBs.« less

  13. Investigation of magnetic and structural properties of Ni-Zr co-doped M-type Sr-La hexaferrites

    NASA Astrophysics Data System (ADS)

    Yang, Yujie; Wang, Fanhou; Shao, Juxiang; Huang, Duohui; Tang, Jin; Rehman, Khalid Mehmood Ur

    2018-02-01

    In this research, Ni2+ and Zr4+ co-doped Sr-La hexaferrites Sr0.7La0.3Fe12.0-2 x (NiZr) x O19 (0.0 ≤ x ≤ 0.5) were synthesized by the standard ceramic method. The phase identification of the hexaferrites was confirmed by X-ray diffraction analysis. X-ray diffraction analysis showed that all the samples were in single phase M-type hexagonal structure and no impurity phase was observed. Lattice parameters ( c and a) increased with increasing NiZr content ( x) from 0.0 to 0.5. The morphology of the hexaferrites was analyzed by a field emission scanning electron microscopy (FE-SEM). FE-SEM micrographs showed that the grains exhibited hexagonal shape in a plate-like structure with clear grain boundaries. Magnetization properties of the hexaferrites were carried out at room temperature using a physical property measurement system-vibrating sample magnetometer. The values of saturation magnetization ( M s), remanent magnetization ( M r) and coercivity ( H c) were calculated from magnetic hysteresis ( M- H) loops. M s and H c decreased with increasing NiZr content ( x) from 0.0 to 0.5. M r and M r/ M s ratio first increased with increasing NiZr content ( x) from 0.0 to 0.1, and then decreased when NiZr content ( x) ≥ 0.1.

  14. The Microstructural Evolution and Special Flow Behavior of Ti-5Al-2Sn-2Zr-4Mo-4Cr During Isothermal Compression at a Low Strain Rate

    NASA Astrophysics Data System (ADS)

    Sun, J. Z.; Li, M. Q.; Li, H.

    2017-09-01

    The microstructural evolution and special flow behavior of Ti-5Al-2Sn-2Zr-4Mo-4Cr during isothermal compression at a strain rate of 0.0001 s-1 were investigated. The dislocation climbs in elongated α grains resulted in the formation of low-angle boundaries that transform into high-angle boundaries with greater deformation, and the elongated α grains subsequently separated into homogenous globular α grains with the penetration of the β phase. The simultaneous occurrence of discontinuous dynamic recrystallization and continuous dynamic recrystallization in the primary β grains resulted in a trimode grain distribution. The β grains surrounded by dislocations presented an equilateral-hexagonal morphology, which suggests that grain boundary sliding through dislocation climbs was the main deformation mechanism. The true stress-strain curves for 1073 and 1113 K abnormally intersect at a strain of 0.35, related to the α → β phase transformation and distinct growth of the β grain size.

  15. A theoretical model of grain boundary self-diffusion in metals with phase transitions (case study into titanium and zirconium)

    NASA Astrophysics Data System (ADS)

    Semenycheva, Alexandra V.; Chuvil'deev, Vladimir N.; Nokhrin, Aleksey V.

    2018-05-01

    The paper offers a model describing the process of grain boundary self-diffusion in metals with phase transitions in the solid state. The model is based on ideas and approaches found in the theory of non-equilibrium grain boundaries. The range of application of basic relations contained in this theory is shown to expand, as they can be used to calculate the parameters of grain boundary self-diffusion in high-temperature and low-temperature phases of metals with a phase transition. The model constructed is used to calculate grain boundary self-diffusion activation energy in titanium and zirconium and an explanation is provided as to their abnormally low values in the low-temperature phase. The values of grain boundary self-diffusion activation energy are in good agreement with the experiment.

  16. Pressure-induced transition in the grain boundary of diamond

    NASA Astrophysics Data System (ADS)

    Chen, J.; Tang, L.; Ma, C.; Fan, D.; Yang, B.; Chu, Q.; Yang, W.

    2017-12-01

    Equation of state of diamond powder with different average grain sizes was investigated using in situ synchrotron x-ray diffraction and a diamond anvil cell (DAC). Comparison of compression curves was made for two samples with average grain size of 50nm and 100nm. The two specimens were pre-pressed into pellets and loaded in the sample pressure chamber of the DAC separately to minimized differences of possible systematic errors for the two samples. Neon gas was used as pressure medium and ruby spheres as pressure calibrant. Experiments were conducted at room temperature and high pressures up to 50 GPa. Fitting the compression data in the full pressure range into the third order Birch-Murnaghan equation of state yields bulk modulus (K) and its pressure derivative (K') of 392 GPa and 5.3 for 50nm sample and 398GPa and 4.5 for 100nm sample respectively. Using a simplified core-shell grain model, this result indicates that the grain boundary has an effective bulk modulus of 54 GPa. This value is similar to that observed for carbon nanotube[1] validating the recent theoretical diamond surface modeling[2]. Differential analysis of the compression cures demonstrates clear relative compressibility change at the pressure about 20 GPa. When fit the compression data below and above this pressure separately, the effect of grain size on bulk modulus reverses in the pressure range above 20 GPa. This observation indicates a possible transition of grain boundary structure, likely from sp2 hybridization at the surface[2] towards sp3like orbital structure which behaves alike the inner crystal. [1] Jie Tang, Lu-Chang Qin, Taizo Sasaki, Masako Yudasaka, Akiyuki Matsushita, and Sumio Iijima, Compressibility and Polygonization of Single-Walled Carbon Nanotubes under Hydrostatic Pressure, Physical Review Letters, 85(9), 1187-1198, 2000. [2] Shaohua Lu, Yanchao Wang, Hanyu Liu, Mao-sheng Miao, and Yanming Ma, Self-assembled ultrathin nanotubes on diamond (100) surface, Nature

  17. ZrB₂-CNTs Nanocomposites Fabricated by Spark Plasma Sintering.

    PubMed

    Jin, Hua; Meng, Songhe; Xie, Weihua; Xu, Chenghai; Niu, Jiahong

    2016-11-29

    ZrB₂-based nanocomposites with and without carbon nanotubes (CNTs) as reinforcement were prepared at 1600 °C by spark plasma sintering. The effects of CNTs on the microstructure and mechanical properties of nano-ZrB₂ matrix composites were studied. The results indicated that adding CNTs can inhibit the abnormal grain growth of ZrB₂ grains and improve the fracture toughness of the composites. The toughness mechanisms were crack deflection, crack bridging, debonding, and pull-out of CNTs. The experimental results of the nanograined ZrB₂-CNTs composites were compared with those of the micro-grained ZrB₂-CNTs composites. Due to the small size and surface effects, the nanograined ZrB₂-CNTs composites exhibited stronger mechanical properties: the hardness, flexural strength and fracture toughness were 18.7 ± 0.2 GPa, 1016 ± 75 MPa, and 8.5 ± 0.4 MPa·m 1/2 , respectively.

  18. Effects of oxide distributed in grain boundaries on microstructure stability of nanocrystalline metals

    NASA Astrophysics Data System (ADS)

    Zhou, Kai; Li, Hui; Biao Pang, Jin; Wang, Zhu

    2013-06-01

    Nanocrystalline copper and zinc prepared by high-pressure compaction method have been studied by positron lifetime spectroscopy associated with X-ray diffraction. For nanocrystalline Cu, mean grain sizes of the samples decrease after being annealed at 900 °C and increase during aging at 180 °C, revealing that the atoms exchange between the two regions. The positron lifetime results indicate that the vacancy clusters formed in the annealing process are unstable and decomposed at the aging time below 6 hours. In addition, the partially oxidized surfaces of the nanoparticles hinder the grain growth during the ageing at 180 °C, and the vacancy clusters inside the disorder regions which are related to Cu2O need longer aging time to decompose. In the case of nanocrystalline Zn, the open volume defect (not larger than divacancy) is dominant according to the high relative intensity for the short positron lifetime (τ1). The oxide (ZnO) inside the grain boundaries has been found having an effect to hinder the decrease of average positron lifetime (τav) during the annealing, which probably indicates that the oxide stabilizes the microstructure of the grain boundaries. For both nanocrystalline copper and zinc, the oxides in grain boundaries enhance the thermal stability of the microstucture, in spite of their different crystal structures. This effect is very important for the nanocrystalline materials using as radiation resistant materials.

  19. Covalently Connecting Crystal Grains with Polyvinylammonium Carbochain Backbone To Suppress Grain Boundaries for Long-Term Stable Perovskite Solar Cells.

    PubMed

    Li, Han; Liang, Chao; Liu, Yingliang; Zhang, Yiqiang; Tong, Jincheng; Zuo, Weiwei; Xu, Shengang; Shao, Guosheng; Cao, Shaokui

    2017-02-22

    Grain boundaries act as rapid pathways for nonradiative carrier recombination, anion migration, and water corrosion, leading to low efficiency and poor stability of organometal halide perovskite solar cells (PSCs). In this work, the strategy suppressing the crystal grain boundaries is applied to improve the photovoltaic performance, especially moisture-resistant stability, with polyvinylammonium carbochain backbone covalently connecting the perovskite crystal grains. This cationic polyelectrolyte additive serves as nucleation sites and template for crystal growth of MAPbI 3 and afterward the immobilized adjacent crystal grains grow into the continuous compact, pinhole-free perovskite layer. As a result, the unsealed PSC devices, which are fabricated under low-temperature fabrication protocol with a proper content of polymer additive PVAm·HI, currently exhibit the maximum efficiency of 16.3%. Remarkably, these unsealed devices follow an "outside-in" corrosion mechanism and respectively retain 92% and 80% of the initial PCE value after being exposed under ambient environment for 50 days and 100 days, indicating the superiority of carbochain polymer additives in solving the long-term stability problem of PSCs.

  20. Evidence for preferential flux flow at the grain boundaries of superconducting RF-quality niobium

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Sung, Z. -H.; Lee, P. J.; Gurevich, A.

    Here, the question of whether grain boundaries (GBs) in niobium can be responsible for lowered operating field (B RF) or quality factor (Q 0) in superconducting radio-frequency (SRF) cavities is still controversial. Here, we show by direct DC transport across planar grain boundaries isolated from a slice of very large-grain SRF-quality Nb that vortices can preferentially flow along the grain boundary when the external magnetic field lies in the GB plane. However, increasing the misalignment between the GB plane and the external magnetic field vector markedly reduces preferential flux flow along GB. Importantly, we find that preferential GB flux flowmore » is more prominent for a buffered chemical polished than for an electropolished bi-crystal. The voltage-current characteristics of GBs are similar to those seen in low angle grain boundaries of high temperature superconductors where there is clear evidence of suppression of the superconducting order parameter at the GB. While local weakening of superconductivity at GBs in cuprates and pnictides is intrinsic, deterioration of current transparency of GBs in Nb appears to be extrinsic, since the polishing method clearly affect the local GB degradation. The dependence of preferential GB flux flow on important cavity preparation and experimental variables, particularly, the final chemical treatment and the angle between the magnetic field and the GB plane, suggests two more reasons why real cavity performance can be so variable.« less

  1. Evidence for preferential flux flow at the grain boundaries of superconducting RF-quality niobium

    DOE PAGES

    Sung, Z. -H.; Lee, P. J.; Gurevich, A.; ...

    2018-02-19

    Here, the question of whether grain boundaries (GBs) in niobium can be responsible for lowered operating field (B RF) or quality factor (Q 0) in superconducting radio-frequency (SRF) cavities is still controversial. Here, we show by direct DC transport across planar grain boundaries isolated from a slice of very large-grain SRF-quality Nb that vortices can preferentially flow along the grain boundary when the external magnetic field lies in the GB plane. However, increasing the misalignment between the GB plane and the external magnetic field vector markedly reduces preferential flux flow along GB. Importantly, we find that preferential GB flux flowmore » is more prominent for a buffered chemical polished than for an electropolished bi-crystal. The voltage-current characteristics of GBs are similar to those seen in low angle grain boundaries of high temperature superconductors where there is clear evidence of suppression of the superconducting order parameter at the GB. While local weakening of superconductivity at GBs in cuprates and pnictides is intrinsic, deterioration of current transparency of GBs in Nb appears to be extrinsic, since the polishing method clearly affect the local GB degradation. The dependence of preferential GB flux flow on important cavity preparation and experimental variables, particularly, the final chemical treatment and the angle between the magnetic field and the GB plane, suggests two more reasons why real cavity performance can be so variable.« less

  2. Sodium Ion Diffusion in Nasicon (Na3Zr2Si2PO12) Solid Electrolytes: Effects of Excess Sodium.

    PubMed

    Park, Heetaek; Jung, Keeyoung; Nezafati, Marjan; Kim, Chang-Soo; Kang, Byoungwoo

    2016-10-04

    The Na superionic conductor (aka Nasicon, Na 1+x Zr 2 Si x P 3-x O 12 , where 0 ≤ x ≤ 3) is one of the promising solid electrolyte materials used in advanced molten Na-based secondary batteries that typically operate at high temperature (over ∼270 °C). Nasicon provides a 3D diffusion network allowing the transport of the active Na-ion species (i.e., ionic conductor) while blocking the conduction of electrons (i.e., electronic insulator) between the anode and cathode compartments of cells. In this work, the standard Nasicon (Na 3 Zr 2 Si 2 PO 12 , bare sample) and 10 at% Na-excess Nasicon (Na 3.3 Zr 2 Si 2 PO 12 , Na-excess sample) solid electrolytes were synthesized using a solid-state sintering technique to elucidate the Na diffusion mechanism (i.e., grain diffusion or grain boundary diffusion) and the impacts of adding excess Na at relatively low and high temperatures. The structural, thermal, and ionic transport characterizations were conducted using various experimental tools including X-ray diffraction (XRD), differential scanning calorimetry (DSC), scanning electron microscopy (SEM), and electrochemical impedance spectroscopy (EIS). In addition, an ab initio atomistic modeling study was carried out to computationally examine the detailed microstructures of Nasicon materials, as well as to support the experimental observations. Through this combination work comprising experimental and computational investigations, we show that the predominant mechanisms of Na-ion transport in the Nasicon structure are the grain boundary and the grain diffusion at low and high temperatures, respectively. Also, it was found that adding 10 at% excess Na could give rise to a substantial increase in the total conductivity (e.g., ∼1.2 × 10 -1 S/cm at 300 °C) of Nasicon electrolytes resulting from the enlargement of the bottleneck areas in the Na diffusion channels of polycrystalline grains.

  3. Simulation of xenon, uranium vacancy and interstitial diffusion and grain boundary segregation in UO 2

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Andersson, Anders D.; Tonks, Michael R.; Casillas, Luis

    2014-10-31

    In light water reactor fuel, gaseous fission products segregate to grain boundaries, resulting in the nucleation and growth of large intergranular fission gas bubbles. Based on the mechanisms established from density functional theory (DFT) and empirical potential calculations 1, continuum models for diffusion of xenon (Xe), uranium (U) vacancies and U interstitials in UO 2 have been derived for both intrinsic conditions and under irradiation. Segregation of Xe to grain boundaries is described by combining the bulk diffusion model with a model for the interaction between Xe atoms and three different grain boundaries in UO 2 ( Σ5 tilt, Σ5more » twist and a high angle random boundary),as derived from atomistic calculations. All models are implemented in the MARMOT phase field code, which is used to calculate effective Xe and U diffusivities as well as redistribution for a few simple microstructures.« less

  4. Viscous constitutive relations of solid-liquid composites in terms of grain boundary contiguity: 1. Grain boundary diffusion control model

    NASA Astrophysics Data System (ADS)

    Takei, Yasuko; Holtzman, Benjamin K.

    2009-06-01

    Viscous constitutive relations of partially molten rocks deforming in the regime of grain boundary (GB) diffusion creep are derived theoretically on the basis of microstructural processes at the grain scale. The viscous constitutive relation developed in this study is based on contiguity as an internal state variable, which enables us to take into account the detailed effects of grain-scale melt distribution observed in experiments. Compared to the elasticities derived previously for the same microstructural model, the viscosities are much more sensitive to the presence of melt and variations in contiguity. As explored in this series of three companion papers, this "contiguity" model predicts that a very small amount of melt (ϕ < 0.01) significantly reduces the bulk and shear viscosities. Furthermore, a large anisotropy in viscosity is produced by anisotropy in contiguity, which occurs in deforming partially molten rocks. These results have important implications for deformation and melt extraction at small melt fractions, as well as for shear-induced melt segregation. The viscous and elastic constitutive relations derived in terms of contiguity bridge microscopic grain-scale and macroscopic continuum properties. These constitutive relations are essential for investigating melt migration dynamics in a forward sense on the basis of the basic equations of two-phase dynamics and in an inverse sense on the basis of seismological observations.

  5. Grain Boundary Evolution of Cold-Rolled FePd Alloy during Recrystallization at Disordering Temperature

    PubMed Central

    Lin, Hung-Pin; Chen, Delphic; Kuo, Jui-Chao

    2015-01-01

    In this study, the grain boundary character and texture of 50% and 90% cold-rolled FePd alloy was investigated during recrystallization at 700 °C. Electron backscatter diffraction (EBSD) measurements were performed on the rolling direction to normal direction section. Kernel average misorientation (KAM) calculated from EBSD measurements was employed to determine the recrystallization fraction. The Avrami exponent n of recrystallization is 1.9 and 4.9 for 50% and 90% cold rolling, respectively. The new formation of texture reveals random texture during the recrystallization process. As annealing time increased, the number of high angle boundary (HAGB) and coincidence site lattice (CSL) increased with consumption of low angle boundary (LAGB). In addition, possible transformations between different grain boundaries are observed here.

  6. In-situ observation of recrystallization in an AlMgScZr alloy using confocal laser scanning microscopy

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Taendl, J., E-mail: johannes.taendl@tugraz.atl; Nambu, S.; Orthacker, A.

    2015-10-15

    In this work we present a novel in-situ approach to study the recrystallization behavior of age hardening alloys. We use confocal laser scanning microscopy (CLSM) at 400 °C to investigate the static recrystallization of an AlMg4Sc0.4Zr0.12 alloy in-situ. The results are combined with electron backscatter diffraction (EBSD) and transmission electron microscopy (TEM) analyses. It was found that CLSM is a powerful tool to visualize both the local initiation and temporal sequence of recrystallization. After fast nucleation and initial growth, the grain growth rate decreases and the grain boundary migration stops after some minutes due to Zener pinning from Al{sub 3}(Sc,Zr)more » precipitates produced during the heat treatment. EBSD and TEM analyses confirm both the boundary movements and the particle-boundary interactions. - Highlights: • First time that CLSM is used to study recrystallization in-situ. • The start and end of recrystallization can be directly observed. • The procedure is easy to apply and requires only simple data interpretation. • In-situ observations on the surface correlate to modifications inside the bulk. • In-situ observations correlate to EBSD and EFTEM analyses.« less

  7. Microstructure and mechanical properties investigation of in situ TiB2 and ZrB2 reinforced Al-4Cu composites

    NASA Astrophysics Data System (ADS)

    Lutfi Anis, Ahmad; Ramli, Rosmamuhammadani; Darham, Widyani; Zakaria, Azlan; Talari, Mahesh Kumar

    2016-02-01

    Conventional Al-Cu alloys exhibit coarse grain structure leading to inferior mechanical properties in as-cast condition. Expensive thermo-mechanical treatments are needed to improve microstructure and corresponding mechanical properties. In situ Al-based composites were developed to improve mechanical properties by dispersion strengthening and grain refinement obtained by the presence of particulates in the melt during solidification. In this work Al-4Cu - 3TiB2 and Al-4Cu-3ZrB2 in situ composites were prepared by liquid casting method. XRD, electron microscopy and mechanical tests were performed on suitably sectioned and metallographically prepared surfaces to investigate the phase distribution, hardness and tensile properties. It was found that the reinforcement particles were segregated along the grain boundaries of Al dendrites. Tensile fracture morphology for both Al-4Cu - 3TiB2 and Al-4Cu-3ZrB2 were analyzed and compared to determine the fracture propagation mechanism in the composites. Al-4Cu-3ZrB2 in situ composites displayed higher strength and hardness compared to Al-4Cu-3TiB2 which could be ascribed to the stronger interfacial bonding between the Al dendrites and ZrB2 particulates as evidenced from fractographs.

  8. Effect of grain-boundary flux pinning in MgB 2 with columnar structure

    NASA Astrophysics Data System (ADS)

    Kim, D. H.; Hwang, T. J.; Cha, Y. J.; Seong, W. K.; Kang, W. N.

    2009-10-01

    We studied the flux pinning properties by grain boundaries in MgB 2 films prepared by using a hybrid physical chemical vapor deposition method on the c-axis oriented sapphire substrates. All the films we report here had the columnar grains with the growth direction perpendicular to the substrates and the grain sizes in the range of a few hundred nanometers. At very low magnetic fields, no discernable grain-boundary (GB) pinning effect was observed in all measuring temperatures, but above those fields, the effect of GB flux pinning was observed as enhanced critical current densities ( Jcs) and reduced resistances when an external magnetic field ( B) was aligned parallel to the c-axis. We interpret the B dependence of Jc in the terms of flux line lattice shear inside the columnar grains activated by dislocations of Frank-Read source while the flux lines pinned by GB act as anchors for dislocations. Magnetic field dependence of flux pinning force density for B parallel to the c-axis was reasonably explained by the above model.

  9. GRAIN BOUNDARY STRENGTHENING PROPERTIES OF TUNGSTEN ALLOYS

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Setyawan, Wahyu; Kurtz, Richard J.

    2012-10-10

    Density functional theory was employed to investigate grain boundary (GB) properties of W alloys. A range of substitutional solutes across the Periodic Table was investigated to understand the behavior of different electronic orbitals in changing the GB cleavage energy in the Σ27a[110]{525} GB. A number of transition metals were predicted to enhance the GB cohesion. This includes Ru, Re, Os, Ir, V, Cr, Mn, Fe, Co, Ti, Hf, Ta and Nb. While lanthanides, s and p elements were tended to cause GB embrittlement.

  10. Mechanisms for Enhanced Supercurrent Across Meandered Grain Boundaries in High-Temperature Superconductors

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Feldmann, D. M.; Holesinger, T. G.; Feenstra, Roeland

    2007-01-01

    It has been well established that the critical current density J{sub c} across grain boundaries (GBs) in high-temperature superconductors decreases exponentially with misorientation angle {theta} beyond {approx}2-3 degrees. This rapid decrease is due to a suppression of the superconducting order parameter at the grain boundary, giving rise to weakly pinned Abrikosov-Josephson (AJ) vortices. Here we show that if the GB plane meanders, this exponential dependence no longer holds, permitting greatly enhanced J{sub c} values: up to six times at 0 T and four times at 1 T at {theta}{approx}4-6 degrees. This enhancement is due to an increase in the current-carryingmore » cross section of the GBs and the appearance of short AJ vortex segments in the GB plane, confined by the interaction with strongly pinned Abrikosov (A) vortices in the grains.« less

  11. Defect sink characteristics of specific grain boundary types in 304 stainless steels under high dose neutron environments

    DOE PAGES

    Field, Kevin G.; Yang, Ying; Busby, Jeremy T.; ...

    2015-03-09

    Radiation induced segregation (RIS) is a well-studied phenomena which occurs in many structurally relevant nuclear materials including austenitic stainless steels. RIS occurs due to solute atoms preferentially coupling to mobile point defect fluxes that migrate and interact with defect sinks. Here, a 304 stainless steel was neutron irradiated up to 47.1 dpa at 320 °C. Investigations into the RIS response at specific grain boundary types were utilized to determine the sink characteristics of different boundary types as a function of irradiation dose. A rate theory model built on the foundation of the modified inverse Kirkendall (MIK) model is proposed andmore » benchmarked to the experimental results. This model, termed the GiMIK model, includes alterations in the boundary conditions based on grain boundary structure and includes expressions for interstitial binding. This investigation, through experiment and modeling, found specific grain boundary structures exhibit unique defect sink characteristics depending on their local structure. Furthermore, such interactions were found to be consistent across all doses investigated and had larger global implications including precipitation of Ni-Si clusters near different grain boundary types.« less

  12. Behavior of grain boundary chemistry and precipitates upon thermal treatment of controlled purity alloy 690

    NASA Astrophysics Data System (ADS)

    Angeliu, Thomas M.; Was, Gary S.

    1990-08-01

    Grain boundary composition and carbide composition and structure were characterized for various microstructures of controlled purity alloy 690. Heat treatments produced varying degrees of grain boundary chromium depletion and precipitate distributions which were characterized via scanning transmission electron microscopy (STEM). Convergent beam electron diffraction revealed that the dominant carbide is M23C6, and energy dispersive X-ray analysis (EDAX) determined that the metallic content was about 90 at. pct chromium. A discontinuous precipitation reaction was observed and is attributed to a high degree of carbon supersaturation. Grain boundary composition measurements confirm that chromium depletion is controlled by volume diffusion of chromium to chromium-rich grain boundary carbides in the temperature range of 873 to 1073 K. Grain boundary chromium levels as low as 18.8 at. pct were obtained by thermal treatment at 873 K for 250 hours and 973 K for 1 hour. A thermodynamic and kinetic model developed for alloy 600 was modified to describe the development of the chromium depletion profile in alloy 690 during thermal treatment. Experimentally measured chromium profiles agree well with the model results for the dependence of the chromium depletion zone width and depth on various input parameters. The establishment of the model for alloy 690 allows the chromium depletion zone width and depth to be computed as a function of alloy composition, grain size, and temperature. The chromium depletion profiles and the precipitate structure and composition of controlled purity 690 are compared to those of controlled purity 600. A thermodynamic analysis of the carbide stability indicates that other factors, such as favorable orientation relationships, play an important role in controlling the precipitation of Cr23C6 in nickel-base alloys.

  13. Softening due to Grain Boundary Cavity Formation and its Competition with Hardening in Helium Implanted Nanocrystalline Tungsten

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Cunningham, W. Streit; Gentile, Jonathan M.; El-Atwani, Osman

    The unique ability of grain boundaries to act as effective sinks for radiation damage plays a significant role in nanocrystalline materials due to their large interfacial area per unit volume. Leveraging this mechanism in the design of tungsten as a plasma-facing material provides a potential pathway for enhancing its radiation tolerance under fusion-relevant conditions. In this study, we explore the impact of defect microstructures on the mechanical behavior of helium ion implanted nanocrystalline tungsten through nanoindentation. Softening was apparent across all implantation temperatures and attributed to bubble/cavity loaded grain boundaries suppressing the activation barrier for the onset of plasticity viamore » grain boundary mediated dislocation nucleation. An increase in fluence placed cavity induced grain boundary softening in competition with hardening from intragranular defect loop damage, thus signaling a new transition in the mechanical behavior of helium implanted nanocrystalline tungsten.« less

  14. Softening due to Grain Boundary Cavity Formation and its Competition with Hardening in Helium Implanted Nanocrystalline Tungsten

    DOE PAGES

    Cunningham, W. Streit; Gentile, Jonathan M.; El-Atwani, Osman; ...

    2018-02-13

    The unique ability of grain boundaries to act as effective sinks for radiation damage plays a significant role in nanocrystalline materials due to their large interfacial area per unit volume. Leveraging this mechanism in the design of tungsten as a plasma-facing material provides a potential pathway for enhancing its radiation tolerance under fusion-relevant conditions. In this study, we explore the impact of defect microstructures on the mechanical behavior of helium ion implanted nanocrystalline tungsten through nanoindentation. Softening was apparent across all implantation temperatures and attributed to bubble/cavity loaded grain boundaries suppressing the activation barrier for the onset of plasticity viamore » grain boundary mediated dislocation nucleation. An increase in fluence placed cavity induced grain boundary softening in competition with hardening from intragranular defect loop damage, thus signaling a new transition in the mechanical behavior of helium implanted nanocrystalline tungsten.« less

  15. Impact of grain boundaries on efficiency and stability of organic-inorganic trihalide perovskites

    DOE PAGES

    Chu, Zhaodong; Yang, Mengjin; Schulz, Philip; ...

    2017-12-20

    Organic-inorganic perovskite solar cells have attracted tremendous attention because of their remarkably high power conversion efficiencies. To further improve device performance, it is imperative to obtain fundamental understandings on the photo-response and long-term stability down to the microscopic level. Here, we report the quantitative nanoscale photoconductivity imaging on two methylammonium lead triiodide thin films with different efficiencies by light-stimulated microwave impedance microscopy. The microwave signals are largely uniform across grains and grain boundaries, suggesting that microstructures do not lead to strong spatial variations of the intrinsic photo-response. In contrast, the measured photoconductivity and lifetime are strongly affected by bulk propertiesmore » such as the sample crystallinity. As visualized by the spatial evolution of local photoconductivity, the degradation process begins with the disintegration of grains rather than nucleation and propagation from visible boundaries between grains. In conclusion, our findings provide insights to improve the electro-optical properties of perovskite thin films towards large-scale commercialization.« less

  16. Microstructural evolution and thermal stability of Fe-Zr metastable alloys developed by mechanical alloying followed by annealing

    NASA Astrophysics Data System (ADS)

    Sooraj, S.; Muthaiah, V. M. Suntharavel; Kang, P. C.; Koch, Carl C.; Mula, Suhrit

    2016-09-01

    The effect of Zr (up to 1 at.%) addition on the formation of Fe-Zr metastable alloys and their thermal stability were investigated for their possible nuclear applications. Fe-xZr (x = 0.25, 0.5, 1%) alloys were synthesised by mechanical alloying under a high-purity argon atmosphere using stainless steel grinding media in a SPEX 8000M high energy mill. The milling was conducted for 20 h with a ball-to-powder weight ratio of 10:1. The formation of metastable solid solutions after milling was confirmed from the change in the Gibbs free energy analysis as per Miedema's model. The microstructural characterisation was carried out by analysis of X-ray diffraction, atomic force microscopy and transmission electron microscopy. The effect of Zr on the thermal stability of Fe-Zr alloys was investigated by extensive annealing experiments followed by microstructural analysis and microhardness measurements. The stabilisation was found to occur at 800 °C and thereafter, no significant change in the crystallite size was observed for the samples annealed between 800 and 1200 °C. The supersaturated solid solution, especially 1% Zr alloy, found to be highly stable up to 800 °C and the microhardness value of the same measured to be as high as 8.8 GPa corresponding to a crystallite size of 57 nm. The stabilisation effect has been discussed in the light of both the thermodynamic and kinetic mechanisms and the grain size stabilisation is attributed to the grain boundary segregation of Zr atoms and/or Zener pinning by nanoscale precipitation of the Fe2Zr phase.

  17. Role of grain and grain boundary on the electrical and thermal conductivity of Bi0.9Y0.1Fe0.9Mn0.1O3 ceramics

    NASA Astrophysics Data System (ADS)

    Pandey, Rabichandra; Panda, Chandrakanta; Kumar, Pawan; Pradhan, Lagen Kumar; Kar, Manoranjan

    2017-05-01

    Role of grain and grain boundary on electrical and thermal conductivity of Bi0.9Y0.1Fe0.9Mn0.1O3 ceramic was investigated systematically. Tartaric acid modified sol gel method was used to synthesize the compound. X-ray diffraction technique was used to confirm the formation of single phase orthorhombic (Pbnm) structure. Electrical properties of the sample were measured with a wide frequency range from 100Hz to 10MHz at different temperature from 40°C to 250°C. AC impedance studies indicate the presence of grain and grain boundary effect. The negative temperature coefficient of resistance (NTCR) behaviour of the compound has been confirmed by the cole-cole plot. DC electrical and thermal conductivities of the compound were explained on the basis of grain and grain boundaries.

  18. Measurements of stress fields near a grain boundary: Exploring blocked arrays of dislocations in 3D

    DOE PAGES

    Guo, Y.; Collins, D. M.; Tarleton, E.; ...

    2015-06-24

    The interaction between dislocation pile-ups and grain boundaries gives rise to heterogeneous stress distributions when a structural metal is subjected to mechanical loading. Such stress heterogeneity leads to preferential sites for damage nucleation and therefore is intrinsically linked to the strength and ductility of polycrystalline metals. To date the majority of conclusions have been drawn from 2D experimental investigations at the sample surface, allowing only incomplete observations. Our purpose here is to significantly advance the understanding of such problems by providing quantitative measurements of the effects of dislocation pile up and grain boundary interactions in 3D. This is accomplished throughmore » the application of differential aperture X-ray Laue micro-diffraction (DAXM) and high angular resolution electron backscatter diffraction (HR-EBSD) techniques. Our analysis demonstrates a similar strain characterization capability between DAXM and HR-EBSD and the variation of stress intensity in 3D reveals that different parts of the same grain boundary may have different strengths in resisting slip transfer, likely due to the local grain boundary curvature.« less

  19. Continuous description of a grain boundary in olivine from atomic scale simulations: the role of disclinations

    NASA Astrophysics Data System (ADS)

    Cordier, P.; Sun, X.; Fressengeas, C.; Taupin, V.

    2015-12-01

    A crossover between atomistic description and continuous representation of grain boundaries in polycrystals is set-up to model the periodic arrays of structural units by using dislocation and disclination dipole arrays along grain boundaries. Continuous modeling of the boundary is built by bottom-up processing, meaning that the strain, rotation, curvature, disclination and dislocation density fields are calculated by using the discrete atomic positions generated by molecular dynamics simulations. Continuous modeling of a 18.9° symmetric tilt boundary in copper [1] is conducted as a benchmark case. Its accuracy is validated by comparison with a similar recent technique [2]. Then, results on the 60.8° Mg2SiO4 tilt boundary [3-4] are presented. By linking the atomistic description with continuum mechanics representations, they provide new insights into the structure of the grain boundary. [1] Fressengeas, C., Taupin, V., Capolungo, L., 2014. Continuous modelling of the structure of symmetric tilt boundaries. Int. J. Solids Struct. 51, 1434-1441. [2] Zimmerman, J.A., Bammann, D.J., Gao, H., 2009. Deformation gradients for continuum mechanical analysis of atomistic simulations. Int. J. Solids Struct. 46, 238-253. [3] Cordier, P., Demouchy, S., Beausir, B., Taupin, V., Barou, F., Fressengeas, C., 2014. Disclinations provide the missing mechanism for deforming olivine-rich rocks in the mantle. Nature 507, 51-56. [4] Adjaoud, O., Marquardt, K., Jahn, S., 2012. Atomic structures and energies of grain boundaries in Mg2SiO4 forsterite from atomistic modeling. Phys. Chem. Miner. 39, 749-760.

  20. A search for shocked quartz grains in the Allerød-Younger Dryas boundary layer

    NASA Astrophysics Data System (ADS)

    Hoesel, Annelies; Hoek, Wim Z.; Pennock, Gillian M.; Kaiser, Knut; Plümper, Oliver; Jankowski, Michal; Hamers, Maartje F.; Schlaak, Norbert; Küster, Mathias; Andronikov, Alexander V.; Drury, Martyn R.

    2015-03-01

    The Younger Dryas impact hypothesis suggests that multiple airbursts or extraterrestrial impacts occurring at the end of the Allerød interstadial resulted in the Younger Dryas cold period. So far, no reproducible, diagnostic evidence has, however, been reported. Quartz grains containing planar deformation features (known as shocked quartz grains), are considered a reliable indicator for the occurrence of an extraterrestrial impact when found in a geological setting. Although alleged shocked quartz grains have been reported at a possible Allerød-Younger Dryas boundary layer in Venezuela, the identification of shocked quartz in this layer is ambiguous. To test whether shocked quartz is indeed present in the proposed impact layer, we investigated the quartz fraction of multiple Allerød-Younger Dryas boundary layers from Europe and North America, where proposed impact markers have been reported. Grains were analyzed using a combination of light and electron microscopy techniques. All samples contained a variable amount of quartz grains with (sub)planar microstructures, often tectonic deformation lamellae. A total of one quartz grain containing planar deformation features was found in our samples. This shocked quartz grain comes from the Usselo palaeosol at Geldrop Aalsterhut, the Netherlands. Scanning electron microscopy cathodoluminescence imaging and transmission electron microscopy imaging, however, show that the planar deformation features in this grain are healed and thus likely to be older than the Allerød-Younger Dryas boundary. We suggest that this grain was possibly eroded from an older crater or distal ejecta layer and later redeposited in the European sandbelt. The single shocked quartz grain at this moment thus cannot be used to support the Younger Dryas impact hypothesis.

  1. Graded Interface Models for more accurate Determination of van der Waals-London Dispersion Interactions across Grain Boundaries

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    van Benthem, Klaus; Tan, Guolong; French, Roger H

    2006-01-01

    Attractive van der Waals V London dispersion interactions between two half crystals arise from local physical property gradients within the interface layer separating the crystals. Hamaker coefficients and London dispersion energies were quantitatively determined for 5 and near- 13 grain boundaries in SrTiO3 by analysis of spatially resolved valence electron energy-loss spectroscopy (VEELS) data. From the experimental data, local complex dielectric functions were determined, from which optical properties can be locally analysed. Both local electronic structures and optical properties revealed gradients within the grain boundary cores of both investigated interfaces. The obtained results show that even in the presence ofmore » atomically structured grain boundary cores with widths of less than 1 nm, optical properties have to be represented with gradual changes across the grain boundary structures to quantitatively reproduce accurate van der Waals V London dispersion interactions. London dispersion energies of the order of 10% of the apparent interface energies of SrTiO3 were observed, demonstrating their significance in the grain boundary formation process. The application of different models to represent optical property gradients shows that long-range van der Waals V London dispersion interactions scale significantly with local, i.e atomic length scale property variations.« less

  2. Grain boundary mobility in anion doped MgO

    NASA Technical Reports Server (NTRS)

    Kapadia, C. M.; Leipold, M. H.

    1973-01-01

    Certain anions OH(-), F(-) and Gl(-) are shown to enhance grain growth in MgO. The magnitude of their effect decreases in the order in which the anions are listed and depends on their location (solid-solution, second phase) in the MgO lattice. As most anions exhibit relatively high vapor pressures at sintering temperatures, they retard densification and invariably promote residual porosity. The role of anions on grain growth rates was studied in relation to their effect on pore mobility and pore removal; the atomic process controlling the actual rates was determined from observed kinetics in conjunction with the microstructural features. With respect to controlling mechanisms, the effects of all anions are not the same. OH(-) and F(-) control behavior through creation of a defect structure and a grain boundary liquid phase while Cl(-) promotes matter transport within pores by evaporation-condensation. Studies on an additional anion, S to the minus 2nd power gave results which were no different from undoped MgO, possibly because of evaporative losses during hot pressing. Hence, the effect of sulphur is negligible or undetermined.

  3. Grain boundary diffusion of Dy films prepared by magnetron sputtering for sintered Nd–Fe–B magnets

    NASA Astrophysics Data System (ADS)

    Chen, W.; Luo, J. M.; Guan, Y. W.; Huang, Y. L.; Chen, M.; Hou, Y. H.

    2018-05-01

    Dy films, deposited on the surface of sintered Nd–Fe–B magnets by magnetron sputtering, were employed for grain boundary diffusion source. High coercivity sintered Nd–Fe–B magnets were successfully prepared. Effects of sputtering power and grain boundary diffusion processes (GBDP) on the microstructure and magnetic properties were investigated in detail. The dense and uniform Dy films were beneficial to prepare high coercivity magnets by GBDP. The maximum coercivity value of 1189 kA m‑1 could be shown, which was an amplification of 22.3%, compared with that of as-prepared Nd–Fe–B magnet. Furthermore, the improved remanence and maximum energy product were also achieved through tuning grain boundary diffusion processes. Our results demonstrated that the formation of (Nd, Dy)2Fe14B shell surrounding Nd2Fe14B grains and fine, uniform and continuous intergranular RE-rich phases jointly contribute to the improved coercivity.

  4. The effect of grain boundary misorientation on the intergranular M 23C 6 carbide precipitation in thermally treated Alloy 690

    NASA Astrophysics Data System (ADS)

    Lim, Yun Soo; Kim, Joung Soo; Kim, Hong Pyo; Cho, Hai Dong

    2004-10-01

    The precipitation characteristics of chromium carbides on various types of grain boundaries in Alloy 690 thermally treated at 720 °C for 10 h were studied through transmission electron microscopy. Precipitation of the intergranular chromium carbides, identified as Cr-rich M 23C 6, was retarded on the low angle grain boundaries, compared to that on the random high angle grain boundaries on which coarse and discrete ones were found. They were rarely found on the coherent twin boundaries, however, needle-like ones were evolved on the incoherent twin and twin related Σ9 boundaries. Precipitation of the chromium carbides was also suppressed on the nearly exact coincidence site lattice boundaries such as Σ11 and Σ15, for which the Brandon criterion was fulfilled. The results of the intergranular M 23C 6 carbide precipitation were explained in terms of the influence of the grain boundary energy.

  5. Grain boundary stability and influence on ionic conductivity in a disordered perovskite -- a first-principles investigation of lithium lanthanum titanate

    DOE PAGES

    Alexander, Kathleen C.; Ganesh, P.; Chi, Miaofang; ...

    2016-12-01

    The origin of ionic conductivity in bulk lithium lanthanum titanate, a promising solid electrolyte for Li-ion batteries, has long been under debate, with experiments showing lower conductivity than predictions. Recent microscopy images show Type I and Type II grain boundaries. Using first-principles based calculations we find that experimentally observed Type I boundaries are more stable compared to the Type II grain boundaries, consistent with their observed relative abundance. Grain boundary stability appears to strongly anti-correlate with the field strength as well as the spatial extent of the space charge region. Ion migration is faster along Type II grain boundaries thanmore » across, consistent with recent experiments of increased conductivity when Type II densities were increased.« less

  6. ZrB2-CNTs Nanocomposites Fabricated by Spark Plasma Sintering

    PubMed Central

    Jin, Hua; Meng, Songhe; Xie, Weihua; Xu, Chenghai; Niu, Jiahong

    2016-01-01

    ZrB2-based nanocomposites with and without carbon nanotubes (CNTs) as reinforcement were prepared at 1600 °C by spark plasma sintering. The effects of CNTs on the microstructure and mechanical properties of nano-ZrB2 matrix composites were studied. The results indicated that adding CNTs can inhibit the abnormal grain growth of ZrB2 grains and improve the fracture toughness of the composites. The toughness mechanisms were crack deflection, crack bridging, debonding, and pull-out of CNTs. The experimental results of the nanograined ZrB2-CNTs composites were compared with those of the micro-grained ZrB2-CNTs composites. Due to the small size and surface effects, the nanograined ZrB2-CNTs composites exhibited stronger mechanical properties: the hardness, flexural strength and fracture toughness were 18.7 ± 0.2 GPa, 1016 ± 75 MPa, and 8.5 ± 0.4 MPa·m1/2, respectively. PMID:28774087

  7. Re-exchange of Fe and Cu at the interface in sintered Nd-Fe-B magnets: A method to eliminate Fe precipitation at grain boundaries

    NASA Astrophysics Data System (ADS)

    Yang, YuQi; Si, HengGang; Yang, Hao; Zhang, Lan; Huang, DongFang; Chen, BaiYi; Xu, Fang; Hu, YongMei; Han, BaoJun

    2018-01-01

    According to the decoupling hypothesis for magnetic grains, the coercivity in sintered Nd-Fe-B magnets is increased after Cu doping, which is due to the formation of non-magnetic grain boundaries. However, this method partially fails, and ferromagnetic Fe-segregation occurs at the grain boundary. We discovered both experimentally and through calculation that the Fe content at the grain boundaries can be tuned across a wide range by introducing another element of Ag. Segregated Fe at high temperature at the grain boundary re-dissolves into Nd2Fe14B grains during annealing at low temperature. Both configurable and magnetic entropies contribute a large driving force for the formation of nonmagnetic grain boundaries. Almost zero Fe content could be achieved at the grain boundaries of sintered Nd-Fe-B magnet.

  8. Formation of incoherent deformation twin boundaries in a coarse-grained Al-7Mg alloy

    NASA Astrophysics Data System (ADS)

    Jin, S. B.; Zhang, K.; Bjørge, R.; Tao, N. R.; Marthinsen, K.; Lu, K.; Li, Y. J.

    2015-08-01

    Deformation twinning has rarely been observed in coarse grained Al and its alloys except under some extreme conditions such as ultrahigh deformation strain or strain rates. Here, we report that a significant amount of Σ3 deformation twins could be generated in a coarse-grained Al-7 Mg alloy by dynamic plastic deformation (DPD). A systematic investigation of the Σ3 boundaries shows that they are Σ3{112} type incoherent twin boundaries (ITBs). These ITBs have formed by gradual evolution from copious low-angle deformation bands through <111>-twist Σ boundaries by lattice rotation. These findings provide an approach to generate deformation twin boundaries in high stacking fault energy metallic alloys. It is suggested that high solution content of Mg in the alloy and the special deformation mode of DPD played an important role in formation of the Σ and ITBs.

  9. Effects of Deformation Mode and Strain Level on Grain Boundary Character Distribution of 304 Austenitic Stainless Steel

    NASA Astrophysics Data System (ADS)

    Feng, Wen; Yang, Sen; Yan, Yinbiao

    2018-06-01

    In this study, the effects of deformation mode (rolling and tension) and strain level on grain boundary character distribution were systematically investigated in 304 austenitic stainless steel. The experimental results showed that the <110> component parallel to the normal direction orientation and the P(BND) {110}<111> texture were predominant in the rolled specimens and the tensioned ones, respectively. For each mode of deformation, the fraction of low-Σ coincidence site lattice (CSL) boundaries, especially Σ3 n ( n = 1, 2, 3) boundaries decreased with the increasing strain level after annealing. At a lower strain level, the type of texture played a leading role in grain boundary reconstruction during annealing, and the <110> component parallel to the normal direction orientation facilitated the formation of low-Σ CSL boundaries during annealing compared with the P(BND) texture. However, for a higher strain level, the stored energy became dominant in grain boundary reconstruction during annealing, and a large stored energy was detrimental to the formation of low-Σ CSL boundaries, which resulted in a higher fraction of low-Σ CSL boundaries in the tensioned specimen than that in the rolled one after annealing.

  10. Two modes of grain boundary pinning by coherent precipitates

    DOE PAGES

    Wang, Nan; Ji, Yanzhou; Wang, Yongbiao; ...

    2017-06-18

    Here, we propose a two-mechanism theory to estimate the pinning effect of coherent precipitates on grain-boundary (GB) migration in grain growth, taking into account the important effect of elastic misfit strain at the coherent interface. Depending on the relative importance of the elastic and the GB contributions to the total free energy, Zener type stabilization or a novel elastic energy induced stabilization may occur. It is found that the pinning is most effective in the crossover region between these two mechanisms. Finally, a phase-field-crystal model is used to numerically validate the theory. Relevant experiments and potential impacts on alloy designmore » are also discussed.« less

  11. Three-dimensional study of grain boundary engineering effects on intergranular stress corrosion cracking of 316 stainless steel in high temperature water

    NASA Astrophysics Data System (ADS)

    Liu, Tingguang; Xia, Shuang; Bai, Qin; Zhou, Bangxin; Zhang, Lefu; Lu, Yonghao; Shoji, Tetsuo

    2018-01-01

    The intergranular cracks and grain boundary (GB) network of a GB-engineered 316 stainless steel after stress corrosion cracking (SCC) test in high temperature high pressure water of reactor environment were investigated by two-dimensional and three-dimensional (3D) characterization in order to expose the mechanism that GB-engineering mitigates intergranular SCC. The 3D microstructure shown that the essential characteristic of the GB-engineered microstructure is formation of many large twin-boundaries as a result of multiple-twinning, which results in the formation of large grain-clusters. The large grain-clusters played a key role to the improvement of intergranular SCC resistance by GB-engineering. The main intergranular cracks propagated in a zigzag along the outer boundaries of these large grain-clusters because all inner boundaries of the grain-clusters were twin-boundaries (∑3) or twin-related boundaries (∑3n) which had much lower susceptibility to SCC than random boundaries. These large grain-clusters had tree-ring-shaped topology structure and very complex morphology. They got tangled so that difficult to be separated during SCC, resulting in some large crack-bridges retained in the crack surface.

  12. High-Resolution Characterizations of Grain Boundary Damage and Stress Corrosion Cracks in Cold-Rolled Alloy 690

    NASA Astrophysics Data System (ADS)

    Bruemmer, S. M.; Olszta, M. J.; Toloczko, M. B.; Thomas, L. E.

    Unidirectional cold rolling has been shown to promote intergranular stress corrosion cracking (IGSCC) in alloy 690 tested in PWR primary water. High-resolution scanning (SEM) and transmission electron microscopy (TEM) have been employed to investigate the microstructural reasons for this enhanced susceptibility in two stages, first examining grain boundary damage produced by cold rolling and second by characterization of stress corrosion crack tips. The degree of permanent grain boundary damage from cold rolling was found to depend directly on the initial IG precipitate distribution. Cold rolling to high levels of reduction was discovered to produce small IG voids and cracked carbides in alloys with a high density of grain boundary carbides. For the same degree of cold rolling, alloys with few IG carbides exhibited much less permanent damage. Although this difference in grain boundary damage appears to correlate with measured SCC growth rates, crack tip examinations reveal no interaction between the preexisting voids and cracked carbides with the propagation. In many cases, these features appeared to blunt propagation of IGSCC cracks. High-resolution characterizations are described for cold-rolled alloy 690 CRDM tubing and plate materials to gain insights into IGSCC mechanisms.

  13. Studies of electronic structure of ZnO grain boundary and its proximity by using spatially resolved electron energy loss spectroscopy

    NASA Astrophysics Data System (ADS)

    Ong, H. C.; Dai, J. Y.; Du, G. T.

    2002-07-01

    The low electron energy loss and complex dielectric functions of an arbitrary grain boundary and its proximity in ZnO thin films have been studied by using the spatially resolved electron energy loss spectroscopy. The critical point parameters have been determined by fitting the dielectric functions simultaneously with analytical line shape model. Gradual changes have been observed in the dielectric functions spectra. The critical points are found to redshift and then blueshift when the electron beam scanned across the grain boundary, which suggest the distinctive electronic structure not only of the grain boundary but also of the depletion region. In addition, comparison has been made between the experiment and the recent theoretical studies to account for the interband transitions that occur in the grain boundaries. Several features predicted by the theory are qualitatively found to be consistent with our results. The presence of dangling bonds instead of bond distortion is attributed to be the major cause of defects in the grain boundaries of ZnO.

  14. Twin related domains in 3D microstructures of conventionally processed and grain boundary engineered materials

    DOE PAGES

    Lind, Jonathan; Li, Shiu Fai; Kumar, Mukul

    2016-05-20

    The concept of twin-limited microstructures has been explored in the literature as a crystallographically constrained grain boundary network connected via only coincident site lattice (CSL) boundaries. The advent of orientation imaging has made classification of twin-related domains (TRD) or any other orientation cluster experimentally accessible in 2D using EBSD. With the emergence of 3D orientation mapping, a comparison of TRDs in measured 3D microstructures is performed in this paper and compared against their 2D counterparts. The TRD analysis is performed on a conventionally processed (CP) and a grain boundary engineered (EM) high purity copper sample that have been subjected tomore » successive anneal procedures to promote grain growth. Finally, the EM sample shows extremely large TRDs which begin to approach that of a twin-limited microstructure, while the TRDs in the CP sample remain relatively small and remote.« less

  15. Insight into the grain boundary effect on the ionic transport of yttria-stabilized zirconia at elevated temperatures from a molecular modeling perspective

    NASA Astrophysics Data System (ADS)

    Chang, Kai-Shiun; Lin, Yi-Feng; Tung, Kuo-Lun

    A molecular dynamics (MD) simulation is used to reveal the grain boundary effect on the ionic transport of yttria-stabilized zirconia (YSZ). The oxygen ion displacements and diffusivities of the ideal and grain boundary-inserted YSZ models are analyzed at elevated temperatures. An optimized Y 2O 3 concentration within YSZ for the best ionic conductivity is achieved by balancing the trade-off between the increased vacancies and the decreased accessible free space. The mass transfer resistance of the grain boundary in YSZ can be more easily found at higher temperatures by observing the oxygen ion diffusivities or traveling trajectories. At lower temperatures, the grain interior and the grain boundary control the ionic transport. In contrast, the grain boundary effect on the diffusion barrier is gradually eliminated at elevated temperatures. The modeled results in this work agree well with previous experimental data.

  16. Atomistic simulation of the trapping capability of He-vacancy defects at Ni {\\sum}^{}3\\left(1\\bar{1}2\\right)[110] grain boundary

    NASA Astrophysics Data System (ADS)

    Gong, Hengfeng; Wang, Chengbin; Zhang, Wei; Huai, Ping; Lu, Wei; Zhu, Zhiyuan

    2016-12-01

    He atoms tend to cluster and precipitate into bubbles that prefer to grow in the grain boundaries, resulting in high temperature He embrittlement with significantly degraded material properties. This is a major bottleneck in employing Ni-based alloys for applications such as molten salt reactors (MSRs). This paper focuses on understanding how the local grain boundary structure interacts with He atoms and how the local atomistic environment in the grain boundary influences the binding energy of He defects. Using molecular dynamics simulations, we have investigated the trapping capability of the Ni {\\sum}3≤ft(1 \\bar{1} 2\\right)≤ft[1 1 0\\right] grain boundary to He defects (He N ) and to He-vacancy defects (He N V M ). The two defects in the Ni grain boundary exhibit geometries with high symmetry. The binding energy of an interstitial He atom to He N V M defects is found to be generally larger in pure Ni than that in the grain boundary. We compared the binding energy of He N defects to the Ni vacancy and to the Ni grain boundary, finding that the Ni vacancy possesses a higher trapping strength to He N . We also found that the binding strength of He N to the grain boundary is stronger than that of He N V M to the grain boundary. The He-vacancy ratio in He N V M defects does not significantly affect the binding energy in the grain boundary plane. The current work will provide insight in understanding the experimentally observed He bubble formation in Ni-based alloys and bridge atomic scale events and damage with macroscopic failure.

  17. The shear response of copper bicrystals with Σ11 symmetric and asymmetric tilt grain boundaries by molecular dynamics simulation

    NASA Astrophysics Data System (ADS)

    Zhang, Liang; Lu, Cheng; Tieu, Kiet; Zhao, Xing; Pei, Linqing

    2015-04-01

    Grain boundaries (GBs) are important microstructure features and can significantly affect the properties of nanocrystalline materials. Molecular dynamics simulation was carried out in this study to investigate the shear response and deformation mechanisms of symmetric and asymmetric Σ11<1 1 0> tilt GBs in copper bicrystals. Different deformation mechanisms were reported, depending on GB inclination angles and equilibrium GB structures, including GB migration coupled to shear deformation, GB sliding caused by local atomic shuffling, and dislocation nucleation from GB. The simulation showed that migrating Σ11(1 1 3) GB under shear can be regarded as sliding of GB dislocations and their combination along the boundary plane. A non-planar structure with dissociated intrinsic stacking faults was prevalent in Σ11 asymmetric GBs of Cu. This type of structure can significantly increase the ductility of bicrystal models under shear deformation. A grain boundary can be a source of dislocation and migrate itself at different stress levels. The intrinsic free volume involved in the grain boundary area was correlated with dislocation nucleation and GB sliding, while the dislocation nucleation mechanism can be different for a grain boundary due to its different equilibrium structures.Grain boundaries (GBs) are important microstructure features and can significantly affect the properties of nanocrystalline materials. Molecular dynamics simulation was carried out in this study to investigate the shear response and deformation mechanisms of symmetric and asymmetric Σ11<1 1 0> tilt GBs in copper bicrystals. Different deformation mechanisms were reported, depending on GB inclination angles and equilibrium GB structures, including GB migration coupled to shear deformation, GB sliding caused by local atomic shuffling, and dislocation nucleation from GB. The simulation showed that migrating Σ11(1 1 3) GB under shear can be regarded as sliding of GB dislocations and their combination

  18. Hierarchical thermoelectrics: crystal grain boundaries as scalable phonon scatterers

    NASA Astrophysics Data System (ADS)

    Selli, Daniele; Boulfelfel, Salah Eddine; Schapotschnikow, Philipp; Donadio, Davide; Leoni, Stefano

    2016-02-01

    Thermoelectric materials are strategically valuable for sustainable development, as they allow for the generation of electrical energy from wasted heat. In recent years several strategies have demonstrated some efficiency in improving thermoelectric properties. Dopants affect carrier concentration, while thermal conductivity can be influenced by alloying and nanostructuring. Features at the nanoscale positively contribute to scattering phonons, however those with long mean free paths remain difficult to alter. Here we use the concept of hierarchical nano-grains to demonstrate thermal conductivity reduction in rocksalt lead chalcogenides. We demonstrate that grains can be obtained by taking advantage of the reconstructions along the phase transition path that connects the rocksalt structure to its high-pressure form. Since grain features naturally change as a function of size, they impact thermal conductivity over different length scales. To understand this effect we use a combination of advanced molecular dynamics techniques to engineer grains and to evaluate thermal conductivity in PbSe. By affecting grain morphologies only, i.e. at constant chemistry, two distinct effects emerge: the lattice thermal conductivity is significantly lowered with respect to the perfect crystal, and its temperature dependence is markedly suppressed. This is due to an increased scattering of low-frequency phonons by grain boundaries over different size scales. Along this line we propose a viable process to produce hierarchical thermoelectric materials by applying pressure via a mechanical load or a shockwave as a novel paradigm for material design.

  19. Diffusion of volatile organics through porous snow: impact of surface adsorption and grain boundaries

    NASA Astrophysics Data System (ADS)

    Bartels-Rausch, T.; Wren, S. N.; Schreiber, S.; Riche, F.; Schneebeli, M.; Ammann, M.

    2013-07-01

    Release of trace gases from surface snow on earth drives atmospheric chemistry, especially in the polar regions. The gas-phase diffusion of methanol and of acetone through the interstitial air of snow was investigated in a well-controlled laboratory study in the temperature range of 223 to 263 K. The aim of this study was to evaluate how the structure of the snowpack, the interaction of the trace gases with the snow surface, and the grain boundaries influence the diffusion on timescales up to 1 h. The diffusive loss of these two volatile organics into packed snow samples was measured using a chemical ionization mass spectrometer. The structure of the snow was analysed by means of X-ray-computed micro-tomography. The observed diffusion profiles could be well described based on gas-phase diffusion and the known structure of the snow sample at temperatures ≥ 253 K. At colder temperatures, surface interactions start to dominate the diffusive transport. Parameterizing these interactions in terms of adsorption to the solid ice surface, i.e. using temperature-dependent air-ice partitioning coefficients, better described the observed diffusion profiles than the use of air-liquid partitioning coefficients. No changes in the diffusive fluxes were observed by increasing the number of grain boundaries in the snow sample by a factor of 7, indicating that for these volatile organic trace gases, uptake into grain boundaries does not play a role on the timescale of diffusion through porous surface snow. For this, a snow sample with an artificially high amount of ice grains was produced and the grain boundary surface measured using thin sections. In conclusion, we have shown that the diffusivity can be predicted when the structure of the snowpack and the partitioning of the trace gas to solid ice is known.

  20. Electrical transport across grain boundaries in graphene monolayers on SiC(0 0 0 \\bar{1} )

    NASA Astrophysics Data System (ADS)

    Zhou, Xiaodong; Ji, Shuai-Hua; Chockalingam, S. P.; Hannon, J. B.; Tromp, R. M.; Heinz, T. F.; Pasupathy, A. N.; Ross, F. M.

    2018-07-01

    We measure the role of structural defects, including grain boundaries and step edges, in determining the electrical transport characteristics of polycrystalline graphene monolayers synthesized on C-face SiC(0 0 0 ) by thermal decomposition. A combination of multi-probe scanning tunneling microscopy/potentiometry and low-energy electron microscopy allows the transport properties of individual grain boundaries to be correlated with their misorientation and atomic-level structure, without any device fabrication. We find that different types of grain boundary show dramatically different transport properties, and that boundaries can change structure and resistivity along their length. Boundary regions made up of dislocation superlattices separated by continuous graphene exhibit relatively low resistivity which is comparable to the resistivity of the graphene sheet itself. Other grain boundaries display trench structures with a resistivity 1–2 orders of magnitude greater and sufficient to dominate transport through the polycrystalline sheet. We also measure the transport properties of step edges and monolayer-bilayer boundaries on C-face graphene and compare them to Si-face graphene. Such measurements offer a guideline for optimizing graphene growth on SiC to improve its electronic properties.

  1. Single Grain Boundary Modeling and Design of Microcrystalline Si Solar Cells.

    PubMed

    Lin, Chu-Hsuan; Hsu, Wen-Tzu; Tai, Cheng-Hung

    2013-01-21

    For photovoltaic applications, microcrystalline silicon has a lot of advantages, such as the ability to absorb the near-infrared part of the solar spectrum. However, there are many dangling bonds at the grain boundary in microcrystalline Si. These dangling bonds would lead to the recombination of photo-generated carriers and decrease the conversion efficiency. Therefore, we included the grain boundary in the numerical study in order to simulate a microcrystalline Si solar cell accurately, designing new three-terminal microcrystalline Si solar cells. The 3-μm-thick three-terminal cell achieved a conversion efficiency of 10.8%, while the efficiency of a typical two-terminal cell is 9.7%. The three-terminal structure increased the J SC but decreased the V OC , and such phenomena are discussed. High-efficiency and low-cost Si-based thin film solar cells can now be designed based on the information provided in this paper.

  2. Single Grain Boundary Modeling and Design of Microcrystalline Si Solar Cells

    PubMed Central

    Lin, Chu-Hsuan; Hsu, Wen-Tzu; Tai, Cheng-Hung

    2013-01-01

    For photovoltaic applications, microcrystalline silicon has a lot of advantages, such as the ability to absorb the near-infrared part of the solar spectrum. However, there are many dangling bonds at the grain boundary in microcrystalline Si. These dangling bonds would lead to the recombination of photo-generated carriers and decrease the conversion efficiency. Therefore, we included the grain boundary in the numerical study in order to simulate a microcrystalline Si solar cell accurately, designing new three-terminal microcrystalline Si solar cells. The 3-μm-thick three-terminal cell achieved a conversion efficiency of 10.8%, while the efficiency of a typical two-terminal cell is 9.7%. The three-terminal structure increased the JSC but decreased the VOC, and such phenomena are discussed. High-efficiency and low-cost Si-based thin film solar cells can now be designed based on the information provided in this paper. PMID:28809309

  3. Dislocation structures and electrical conduction properties of low angle tilt grain boundaries in LiNbO{sub 3}

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Furushima, Yuho; Nakamura, Atsutomo, E-mail: nakamura@numse.nagoya-u.ac.jp; Toyoura, Kazuaki

    Dislocations in crystalline materials constitute unique, atomic-scale, one-dimensional structure and have a potential to induce peculiar physical properties that are not found in the bulk. In this study, we fabricated LiNbO{sub 3} bicrystals with low angle tilt grain boundaries and investigated the relationship between the atomic structure of the boundary dislocations and their electrical conduction properties. Observations by using transmission electron microscopy revealed that dislocation structures at the (0001) low angle tilt grain boundaries depend on the tilt angle of the boundaries. Specifically, the characteristic dislocation structures with a large Burgers vector were formed in the boundary with the tiltmore » angle of 2°. It is noteworthy that only the grain boundary of 2° exhibits distinct electrical conductivity after reduction treatment, although LiNbO{sub 3} is originally insulating. This unique electrical conductivity is suggested to be due to the characteristic dislocation structures with a large Burgers vector.« less

  4. Effects of Stress Concentrations on the Attenuation by Diffusionally-assisted Grain Boundary Sliding

    NASA Astrophysics Data System (ADS)

    Lee, L.; Morris, S.; Zohdi, T.

    2009-12-01

    We report the numerical results from the Raj-Ashby model for diffusionally-assisted grain boundary sliding with finite slope grain interface. The model is a bicrystal consisting of two Hookean elastic layers of finite thickness, separated by a prescribed spatially periodic interface y = f(x). We assume infinitesimal plane deformation. Within the grains, the displacement field u(x,y,t) satisfies the equations of elastostatic equilibrium. At y = f(x), the shear stress σns and normal stress σnn are assumed continuous. Time-derivatives enter the model only through the constitutive equation prescribing the discontinuity in ∂u / ∂t across the grain boundary; the tangential and the normal components of the jump are related to the shear and the normal components of stress respectively by the equations η' [∂us /∂t] = l σns and [∂un /∂t] + (v l D / k T)(∂2σnn / ∂s2) = 0. Here, η', l, v, D, k and T denote respectively the slip (boundary) viscosity, grain boundary thickness, molecular volume, grain boundary diffusivity, Boltzmann constant, and absolute temperature. The equations define two timescales: tv=η' λ / μ l and tD = k T λ3 / v l D μ, where λ and μ are respectively the interface wavelength, and the elastic rigidity of the grains. Consistent with the small-slope (i.e. ɛ = max|df / dx| << 1) analysis by Morris & Jackson (2009), our numerical results of a sawtooth interface show that the mechanical loss L varies as ω-1 at low frequencies (i.e. ω td << 1), whereas at large frequencies (i.e. ω td >> 1), the mechanical loss L decreases slowly with frequency ω. In addition, we also find that the mechanical loss L decreases more rapidly with frequency ω as the interface slope ɛ is increased. For a slope ɛ = 1, which corresponds to a sawtooth sliding plane found in a regular array of hexagonal polycrystals, the mechanical loss spectrum L ˜ ω-1/3, similar to the scaling found experimentally (Jackson et al. 2002), and observed seismically

  5. Effect of one-step recrystallization on the grain boundary evolution of CoCrFeMnNi high entropy alloy and its subsystems

    PubMed Central

    Chen, Bo-Ru; Yeh, An-Chou; Yeh, Jien-Wei

    2016-01-01

    In this study, the grain boundary evolution of equiatomic CoCrFeMnNi, CoCrFeNi, and FeCoNi alloys after one-step recrystallization were investigated. The special boundary fraction and twin density of these alloys were evaluated by electron backscatter diffraction analysis. Among the three alloys tested, FeCoNi exhibited the highest special boundary fraction and twin density after one-step recrystallization. The special boundary increment after one-step recrystallization was mainly affected by grain boundary velocity, while twin density was mainly affected by average grain boundary energy and twin boundary energy. PMID:26923713

  6. Effect of one-step recrystallization on the grain boundary evolution of CoCrFeMnNi high entropy alloy and its subsystems.

    PubMed

    Chen, Bo-Ru; Yeh, An-Chou; Yeh, Jien-Wei

    2016-02-29

    In this study, the grain boundary evolution of equiatomic CoCrFeMnNi, CoCrFeNi, and FeCoNi alloys after one-step recrystallization were investigated. The special boundary fraction and twin density of these alloys were evaluated by electron backscatter diffraction analysis. Among the three alloys tested, FeCoNi exhibited the highest special boundary fraction and twin density after one-step recrystallization. The special boundary increment after one-step recrystallization was mainly affected by grain boundary velocity, while twin density was mainly affected by average grain boundary energy and twin boundary energy.

  7. Influence of orientation mismatch on charge transport across grain boundaries in tri-isopropylsilylethynyl (TIPS) pentacene thin films.

    PubMed

    Steiner, Florian; Poelking, Carl; Niedzialek, Dorota; Andrienko, Denis; Nelson, Jenny

    2017-05-03

    We present a multi-scale model for charge transport across grain boundaries in molecular electronic materials that incorporates packing disorder, electrostatic and polarisation effects. We choose quasi two-dimensional films of tri-isopropylsilylethynyl pentacene (TIPS-P) as a model system representative of technologically relevant crystalline organic semiconductors. We use atomistic molecular dynamics, with a force-field specific for TIPS-P, to generate and equilibrate polycrystalline two-dimensional thin films. The energy landscape is obtained by calculating contributions from electrostatic interactions and polarization. The variation in these contributions leads to energetic barriers between grains. Subsequently, charge transport is simulated using a kinetic Monte-Carlo algorithm. Two-grain systems with varied mutual orientation are studied. We find relatively little effect of long grain boundaries due to the presence of low impedance pathways. However, effects could be more pronounced for systems with limited inter-grain contact areas. Furthermore, we present a lattice model to generalize the model for small molecular systems. In the general case, depending on molecular architecture and packing, grain boundaries can result in interfacial energy barriers, traps or a combination of both with qualitatively different effects on charge transport.

  8. Research on self-propagating high temperature synthesis prepared ZrC-ZrB2 composite ceramic

    NASA Astrophysics Data System (ADS)

    Yong, Cheng; Xunjia, Su; Genliang, Hou; YaKun, Xing

    2013-03-01

    ZrC-ZrB2 composite ceramic material is prepared by self-propagating high temperature synthesis, using Zr powders, CrO2 powders and Al powders as raw materials. Samples are studied by XRD and SEM, the results show that: ZrC-ZrB2 composite ceramic is attained after self-propagating high-temperature reaction, with Zr+ B4C as the main reactive system, and which is added respectively different content (CrO3 + Al) system. The study finds that the ceramic composite products are mainly composed of ZrC and ZrB2 phase, and other subphase. Compared to the main reactive system composite ceramic, composite ceramic grains grow up obviously, after introduction of the highly exothermic system (CrO3 + Al) in the main reactive system, and with the gradual increase of the content (CrO3 + Al).

  9. Autonomous Filling of Grain-Boundary Cavities during Creep Loading in Fe-Mo Alloys

    NASA Astrophysics Data System (ADS)

    Zhang, S.; Fang, H.; Gramsma, M. E.; Kwakernaak, C.; Sloof, W. G.; Tichelaar, F. D.; Kuzmina, M.; Herbig, M.; Raabe, D.; Brück, E.; van der Zwaag, S.; van Dijk, N. H.

    2016-10-01

    We have investigated the autonomous repair of creep damage by site-selective precipitation in a binary Fe-Mo alloy (6.2 wt pct Mo) during constant-stress creep tests at temperatures of 813 K, 823 K, and 838 K (540 °C, 550 °C, and 565 °C). Scanning electron microscopy studies on the morphology of the creep-failed samples reveal irregularly formed deposits that show a close spatial correlation with the creep cavities, indicating the filling of creep cavities at grain boundaries by precipitation of the Fe2Mo Laves phase. Complementary transmission electron microscopy and atom probe tomography have been used to characterize the precipitation mechanism and the segregation at grain boundaries in detail.

  10. Dynamics of Nanoscale Grain-Boundary Decohesion in Aluminum by Molecular-Dynamics Simulation

    NASA Technical Reports Server (NTRS)

    Yamakov, V.; Saether, E.; Phillips, D. R.; Glaessegen, E. H.

    2007-01-01

    The dynamics and energetics of intergranular crack growth along a flat grain boundary in aluminum is studied by a molecular-dynamics simulation model for crack propagation under steady-state conditions. Using the ability of the molecular-dynamics simulation to identify atoms involved in different atomistic mechanisms, it was possible to identify the energy contribution of different processes taking place during crack growth. The energy contributions were divided as: elastic energy, defined as the potential energy of the atoms in fcc crystallographic state; and plastically stored energy, the energy of stacking faults and twin boundaries; grain-boundary and surface energy. In addition, monitoring the amount of heat exchange with the molecular-dynamics thermostat gives the energy dissipated as heat in the system. The energetic analysis indicates that the majority of energy in a fast growing crack is dissipated as heat. This dissipation increases linearly at low speed, and faster than linear at speeds approaching 1/3 the Rayleigh wave speed when the crack tip becomes dynamically unstable producing periodic dislocation bursts until the crack is blunted.

  11. The role of grain boundaries and transient porosity increase as fluid pathways for reaction front propagation

    NASA Astrophysics Data System (ADS)

    Jonas, Laura; John, Timm; Geisler, Thorsten; Putnis, Andrew

    2013-04-01

    The pseudomorphic replacement of Carrara marble by calcium phosphates was studied as a model system to examine the influence of different fluid pathways for reaction front propagation induced by fluid-rock interaction. In this model system, the grain boundaries present in the rock and the transient porosity structures developing throughout the replacement reaction enable the reaction front to progress further into the rock as well as to the center of each single grain until complete transformation. Hydrothermal treatment of the marble using phosphate bearing solutions at temperature levels of 150° C and 200° C for different durations lead to the formation of two product phases which were identified as hydroxyapatite [Ca5(PO4)3OH] as well as β-tricalcium phosphate [β-Ca3(PO4)2] (β-TCP). The formation of β-TCP was probably favored by the presence of ~0.6wt.% of Mg in the parent phase. Completely transformed single grains show a distinctive zoning, both in composition and texture. Whereas areas next to the grain boundary consist of nearly pure hydroxyapatite and show a coarse porosity, areas close to the center of the single grains show a high amount of β-TCP and a very fine porous microstructure. If F was added as an additional solution component, the formation of β-TCP was avoided and up to 3wt.% of F were incorporated into the product apatite. The use of the isotope 18O as a chronometer for the replacement reaction makes it possible to reconstruct the chronological development of the calcium phosphate reaction front. Raman analysis revealed that the incorporation of 18O in the PO4 tetrahedron of hydroxyapatite results in the development of distinct profiles in the calcium phosphate reaction front perpendicular to the grain boundaries of the marble. Through the use of the 18O chronometer, it is possible to estimate and compare the time effectiveness of the different fluid pathways in this model system. The results show that the grain boundaries serve as a

  12. Characterization of grain boundary conductivity of spin-sprayed ferrites using scanning microwave microscope

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Myers, J.; Nicodemus, T.; Zhuang, Y., E-mail: yan.zhuang@wright.edu

    2014-05-07

    Grain boundary electrical conductivity of ferrite materials has been characterized using scanning microwave microscope. Structural, electrical, and magnetic properties of Fe{sub 3}O{sub 4} spin-sprayed thin films onto glass substrates for different length of growth times were investigated using a scanning microwave microscope, an atomic force microscope, a four-point probe measurement, and a made in house transmission line based magnetic permeameter. The real part of the magnetic permeability shows almost constant between 10 and 300 MHz. As the Fe{sub 3}O{sub 4} film thickness increases, the grain size becomes larger, leading to a higher DC conductivity. However, the loss in the Fe{sub 3}O{submore » 4} films at high frequency does not increase correspondingly. By measuring the reflection coefficient s{sub 11} from the scanning microwave microscope, it turns out that the grain boundaries of the Fe{sub 3}O{sub 4} films exhibit higher electric conductivity than the grains, which contributes loss at radio frequencies. This result will provide guidance for further improvement of low loss ferrite materials for high frequency applications.« less

  13. Thermal stability of the microstructure of an aged Nb-Zr-C alloy

    NASA Technical Reports Server (NTRS)

    Uz, Mehmet; Titran, Robert H.

    1990-01-01

    The effects of thermal aging with and without an applied stress on the microstructure of a Nb-Zr-C alloy containing 0.9 wt percent Zr and 0.06 wt percent C were studied. Chemical analysis, metallographic examination, energy dispersive x-ray spectra of the bulk material, and chemical and x-ray analyses of the phase-extracted residue were used to characterize the microstructure. The samples examined were from a creep strength study involving hot and cold working, and various combinations of exposure to temperatures ranging from 1350 to 1755 K with and without applied load for times as long as 34,000 plus hours. The results showed that the initial microstructure consisted primarily of orthorombic precipitates of Nb sub 2 C which were partially or completely transformed to face-centered cubic carbides of nb and Zr, (Zr, Nb)C, upon prolonged exposure to elevated temperatures. Furthermore, it was found that the microstructure of the alloy is extremely stable owing to the very finely distributed precipitates throughout its matrix and along the grain boundaries. The lattice parameters of the cubic carbides were determed to vary from 0.458 to 0.465 nm as the Zr/Nb ratio varied from 38/62 to 75/25.

  14. Cs diffusion in SiC high-energy grain boundaries

    NASA Astrophysics Data System (ADS)

    Ko, Hyunseok; Szlufarska, Izabela; Morgan, Dane

    2017-09-01

    Cesium (Cs) is a radioactive fission product whose release is of concern for Tristructural-Isotropic fuel particles. In this work, Cs diffusion through high energy grain boundaries (HEGBs) of cubic-SiC is studied using an ab-initio based kinetic Monte Carlo (kMC) model. The HEGB environment was modeled as an amorphous SiC, and Cs defect energies were calculated using the density functional theory (DFT). From defect energies, it was suggested that the fastest diffusion mechanism is the diffusion of Cs interstitial in an amorphous SiC. The diffusion of Cs interstitial was simulated using a kMC model, based on the site and transition state energies sampled from the DFT. The Cs HEGB diffusion exhibited an Arrhenius type diffusion in the range of 1200-1600 °C. The comparison between HEGB results and the other studies suggests not only that the GB diffusion dominates the bulk diffusion but also that the HEGB is one of the fastest grain boundary paths for the Cs diffusion. The diffusion coefficients in HEGB are clearly a few orders of magnitude lower than the reported diffusion coefficients from in- and out-of-pile samples, suggesting that other contributions are responsible, such as radiation enhanced diffusion.

  15. Effects of hot compression deformation temperature on the microstructure and properties of Al-Zr-La alloys

    NASA Astrophysics Data System (ADS)

    Yue, Xian-hua; Liu, Chun-fang; Liu, Hui-hua; Xiao, Su-fen; Tang, Zheng-hua; Tang, Tian

    2018-02-01

    The main goal of this study is to investigate the microstructure and electrical properties of Al-Zr-La alloys under different hot compression deformation temperatures. In particular, a Gleeble 3500 thermal simulator was used to carry out multi-pass hot compression tests. For five-pass hot compression deformation, the last-pass deformation temperatures were 240, 260, 300, 340, 380, and 420°C, respectively, where the first-pass deformation temperature was 460°C. The experimental results indicated that increasing the hot compression deformation temperature with each pass resulted in improved electrical conductivity of the alloy. Consequently, the flow stress was reduced after deformation of the samples subjected to the same number of passes. In addition, the dislocation density gradually decreased and the grain size increased after hot compression deformation. Furthermore, the dynamic recrystallization behavior was effectively suppressed during the hot compression process because spherical Al3Zr precipitates pinned the dislocation movement effectively and prevented grain boundary sliding.

  16. Evidence for preferential flux flow at the grain boundaries of superconducting RF-quality niobium

    NASA Astrophysics Data System (ADS)

    Sung, Z.-H.; Lee, P. J.; Gurevich, A.; Larbalestier, D. C.

    2018-04-01

    The question of whether grain boundaries (GBs) in niobium can be responsible for lowered operating field (B RF) or quality factor (Q 0) in superconducting radio frequency (SRF) cavities is still controversial. Here, we show by direct DC transport across planar GBs isolated from a slice of very large-grain SRF-quality Nb that vortices can preferentially flow along the grain boundary when the external magnetic field lies in the GB plane. However, increasing the misalignment between the GB plane and the external magnetic field vector markedly reduces preferential flux flow along the GB. Importantly, we find that preferential GB flux flow is more prominent for a buffered chemical polished than for an electropolished bi-crystal. The voltage-current characteristics of GBs are similar to those seen in low angle grain boundaries of high temperature superconductors where there is clear evidence of suppression of the superconducting order parameter at the GB. While local weakening of superconductivity at GBs in cuprates and pnictides is intrinsic, deterioration of current transparency of GBs in Nb appears to be extrinsic, since the polishing method clearly affect the local GB degradation. The dependence of preferential GB flux flow on important cavity preparation and experimental variables, particularly the final chemical treatment and the angle between the magnetic field and the GB plane, suggests two more reasons why real cavity performance can be so variable.

  17. The Role of Grain Boundary Chemistry and the Environment on Intergranular Fracture.

    DTIC Science & Technology

    1980-10-01

    and alloys as well. Grain boundary segregation of phosphorus, for example, has been observed in thermally treated nickel-base alloys such as Inconel ...base alloys such as Inconel 600 and Hastelloy C-276. Hence, Ni-P binary glasses may be considered to be good structural and chemical analog of grain...p. 625 17. H.W. Pickering and M. Zamanzedeh: This Conference, Poster Session 18. B.J. Berkowitz, J.J. Burton, C.R. Helms and R.S. Polizzotti

  18. Effects of Grain Size and Twin Layer Thickness on Crack Initiation at Twin Boundaries.

    PubMed

    Zhou, Piao; Zhou, Jianqiu; Zhu, Yongwei; Jiang, E; Wang, Zikun

    2018-04-01

    A theoretical model to explore the effect on crack initiation of nanotwinned materials was proposed based on the accumulation of dislocations at twin boundaries. First, a critical cracking initiation condition was established considering the number of dislocations pill-up at TBs, grain size and twin layer thickness, and a semi-quantitative relationship between the crystallographic orientation and the stacking fault energy was built. In addition, the number of dislocations pill-up was described by introducing the theory of strain gradient. Based on this model, the effects of grain size and twin lamellae thickness on dislocation density and crack initiation at twin boundaries were also discussed. The simulation results demonstrated that the crack initiation resistance can be improved by decreasing the grain size and increasing the twin lamellae, which keeps in agreement with recent experimental findings reported in the literature.

  19. Grain Boundaries Act as Solid Walls for Charge Carrier Diffusion in Large Crystal MAPI Thin Films.

    PubMed

    Ciesielski, Richard; Schäfer, Frank; Hartmann, Nicolai F; Giesbrecht, Nadja; Bein, Thomas; Docampo, Pablo; Hartschuh, Achim

    2018-03-07

    Micro- and nanocrystalline methylammonium lead iodide (MAPI)-based thin-film solar cells today reach power conversion efficiencies of over 20%. We investigate the impact of grain boundaries on charge carrier transport in large crystal MAPI thin films using time-resolved photoluminescence (PL) microscopy and numerical model calculations. Crystal sizes in the range of several tens of micrometers allow for the spatially and time resolved study of boundary effects. Whereas long-ranged diffusive charge carrier transport is observed within single crystals, no detectable diffusive transport occurs across grain boundaries. The observed PL transients are found to crucially depend on the microscopic geometry of the crystal and the point of observation. In particular, spatially restricted diffusion of charge carriers leads to slower PL decay near crystal edges as compared to the crystal center. In contrast to many reports in the literature, our experimental results show no quenching or additional loss channels due to grain boundaries for the studied material, which thus do not negatively affect the performance of the derived thin-film devices.

  20. The Formation, Transport Properties and Microstructure of 45 Degrees (001) Tilt Grain Boundaries in Yttrium BARIUM(2) COPPER(3) OXYGEN(7-X) Thin Films

    NASA Astrophysics Data System (ADS)

    Vuchic, Boris Vukan

    1995-01-01

    Most high angle grain boundaries in high-T _{c} superconductors exhibit weak link behavior. The Josephson-like properties of these grain boundaries can be used for many device applications such as superconducting quantum interference devices (SQUIDs). The structure-property relationship of different types of 45 ^circ (001) YBa_2 Cu_3O_{7-x} thin film grain boundary junctions are examined to study their weak link nature. A technique, termed sputter-induced epitaxy, is developed to form 45^circ (001) tilt grain boundaries in YBa_2Cu _3O_{7-x} thin films on (100) MgO substrates. A low voltage ion bombardment pre-growth substrate treatment is used to modify the epitaxial orientation relationship between the thin film and the substrate in selected regions. By modifying the orientation of the thin film, grain boundary junctions can be placed in any configuration on the substrate. A variety of pre-growth sputtering conditions in conjunction with atomic force microscopy and Rutherford backscatter spectrometry are used to determine the role of the ions in modifying the substrate surface. Sputter-induced epitaxy is extended to a multilayer MgO/LaAlO_3 substrate, allowing integration of the sputter -induced epitaxy junctions into multilayer structures. The low temperature transport properties of the sputter-induced epitaxy junctions and a set of bi-epitaxial grain boundaries are studied. Individual grain boundaries are isolated and characterized for resistance vs. temperature, current vs. voltage as a function of temperature and magnetic field behavior. Resistive and superconducting grain boundaries are compared. Microstructural analysis is performed using scanning electron microscopy, transmission electron microscopy and high resolution electron microscopy (HREM). Marked differences are observed in the microstructure of resistive and superconducting grain boundaries. HREM studies suggest the importance of the local atomic scale structure of the grain boundary in transport

  1. Effects of two-step homogenization on precipitation behavior of Al{sub 3}Zr dispersoids and recrystallization resistance in 7150 aluminum alloy

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Guo, Zhanying; Key Laboratory for Anisotropy and Texture of Materials, Northeastern University, Shenyang 110819, China,; Zhao, Gang

    2015-04-15

    The effect of two-step homogenization treatments on the precipitation behavior of Al{sub 3}Zr dispersoids was investigated by transmission electron microscopy (TEM) in 7150 alloys. Two-step treatments with the first step in the temperature range of 300–400 °C followed by the second step at 470 °C were applied during homogenization. Compared with the conventional one-step homogenization, both a finer particle size and a higher number density of Al{sub 3}Zr dispersoids were obtained with two-step homogenization treatments. The most effective dispersoid distribution was attained using the first step held at 300 °C. In addition, the two-step homogenization minimized the precipitate free zonesmore » and greatly increased the number density of dispersoids near dendrite grain boundaries. The effect of two-step homogenization on recrystallization resistance of 7150 alloys with different Zr contents was quantitatively analyzed using the electron backscattered diffraction (EBSD) technique. It was found that the improved dispersoid distribution through the two-step treatment can effectively inhibit the recrystallization process during the post-deformation annealing for 7150 alloys containing 0.04–0.09 wt.% Zr, resulting in a remarkable reduction of the volume fraction and grain size of recrystallization grains. - Highlights: • Effect of two-step homogenization on Al{sub 3}Zr dispersoids was investigated by TEM. • Finer and higher number of dispersoids obtained with two-step homogenization • Minimized the precipitate free zones and improved the dispersoid distribution • Recrystallization resistance with varying Zr content was quantified by EBSD. • Effectively inhibit the recrystallization through two-step treatments in 7150 alloy.« less

  2. Intermediate temperature grain boundary embrittlement in nickel-base weld metals

    NASA Astrophysics Data System (ADS)

    Nissley, Nathan Eugene

    The ductility-dip cracking (DDC) susceptibility of NiCrFe filler metals was evaluated using the strain-to-fracture (STF) GleebleRTM-based testing technique1. These high chromium Ni-base filler metals are frequently used in nuclear power plant applications for welding Ni-base Alloy 690 and included INCONELRTM Filler Metal 52 and 52M (FM-52 and FM-52M)2, and a number of FM-52M-type experimental alloys including two with additions of molybdenum and niobium. A wide range in DDC susceptibilities was observed in the tested alloys including significant variations in susceptibility with only small compositional changes. The interpretation of the STF results now includes both the threshold strain for cracking and the transition to "massive" cracking. While the threshold strain is still insightful and an indication of cracking susceptibility, materials which transition rapidly from the threshold strain to "massive" cracking are typically more susceptible to DDC. The spot pre-welds made on the STF samples, used to produce a repeatable microstructure were found to significantly affect the DDC resistance when the current downslope time was altered. Decreasing the downslope time resulted in a faster cooling rate, finer solidification substructure, fewer metastable intragranular precipitates, and a reduced DDC susceptibility. The downslope time has been found to be the most important STF testing variable evaluated to date. A significant decrease in DDC susceptibility was observed in the alloys with Mo and Nb additions. The threshold strain for cracking in the 2.5% Nb and 4% Mo NiCrFe alloy was approximately 10%, and demonstrated a DDC resistance of more than twice that observed in typical FM-82 alloys. This remarkable increase in DDC resistance was attributed to the skeletal precipitate morphology whose large surface area and dense distribution were highly effective at pinning grain boundaries and preventing crack initiation. The resulting wavy or tortuous grain boundaries act to

  3. Magnetic properties of Co/Ni grain boundaries after annealing

    NASA Astrophysics Data System (ADS)

    Coutts, Chris; Arora, Monika; Hübner, René; Heinrich, Bret; Girt, Erol

    2018-05-01

    Magnetic and microstructural properties of <111> textured Cu/N×[Co/Ni] films are studied as a function of the number of bilayer repeats N and annealing temperature. M(H) loop measurements show that coercivity, Hc, increases with annealing temperature and that the slope of the saturation curve at Hc has a larger reduction for smaller N. An increase of the magnetic anisotropy (Ku) to saturation magnetization (Ms) ratio after annealing N×[Co/Ni] with N < 15 only partially describes the increase to Hc. Energy-dispersive X-ray spectroscopy analyses performed in scanning transmission electron microscopy mode across cross-sections of as-deposited and annealed Cu/16×[Co/Ni] films show that Cu diffuses from the seed layer into grain boundaries of Co/Ni. Diffusion of Cu reduces exchange coupling (Hex) between the magnetic grains and explains the increase in Hc. Additionally, the difference in the slope of the M(H) curves at Hc between the thick (N = 16) and thin (N = 4) magnetic multilayers is due to Cu diffusion more effectively decoupling magnetic grains in the thinner multilayer.

  4. Effect of sintering conditions on the electrical-transport properties of the SrZrO3-based protonic ceramic electrolyser membrane

    NASA Astrophysics Data System (ADS)

    Heras-Juaristi, Gemma; Pérez-Coll, Domingo; Mather, Glenn C.

    2016-11-01

    The effects of sintering temperature and addition of 4 mol.% ZnO as sintering additive on the crystal structure, microstructure and electrical properties of SrZr0.9Y0.1O3-δ are reported. The presence of ZnO as sintering aid brings about high densification at 1300 °C (relative density ∼97%); gas-tightness is not achieved for ZnO-free samples sintered below 1600 °C. Bulk conductivity (σB) is considerably higher in wet and dry O2 on doping with ZnO, but only slight variations of σB with sintering temperature are observed for the Zn-containing phases. Similarly, the apparent grain-boundary conductivities are much greater for the Zn-doped samples. The grain-boundary volume and accompanying resistances are much reduced on sintering at 1500 °C with ZnO addition in comparison to Zn-modified samples sintered below 1500 °C, with only minor changes in grain-boundary relaxation frequency observed. Conversely, in comparison to the undoped sample with sintering temperature of 1600 °C, there is an enormous improvement in the specific grain-boundary conductivity of two orders of magnitude for the ZnO-containing samples. Analysis on the basis of the core space-charge-layer model relates the enhancement of the grain-boundary transport to a higher concentration of charge carriers in the space-charge layer and associated lower potential barrier heights.

  5. Molecular dynamics study of the role of symmetric tilt grain boundaries on the helium distribution in nickel

    NASA Astrophysics Data System (ADS)

    Torres, E.; Pencer, J.

    2018-04-01

    Helium impurities, from either direct implantation or transmutation reactions, have been associated with embrittlement in nickel-based alloys. Helium has very low solubility in nickel, and has been found to aggregate at lattice defects such as vacancies, dislocations, and grain boundaries. The retention and precipitation of helium in nickel-based alloys have deleterious effects on the material mechanical properties. However, the underlying mechanisms that lead to helium effects in the host metal are not fully understood. In the present work, we investigate the role of symmetric tilt grain boundary (STGB) structures on the distribution of helium in nickel using molecular dynamics simulations. We investigate the family of STGBs specific to the 〈 110 〉 tilt axis. The present results indicate that accumulation of helium at the grain boundary may be modulated by details of grain boundary geometry. A plausible correlation between the grain boundary energy and misorientation with the accumulation and mobility of helium is proposed. Small clusters with up to 6 helium atoms show significant interstitial mobility in the nickel bulk, but also become sites for nucleation and grow of more stable helium clusters. High-energy GBs are found mainly populated with small helium clusters. The high mobility of small clusters along the GBs indicates the role of these GBs as fast two-dimensional channels for diffusion. In contrast, the accumulation of helium in large helium clusters at low-energy STGB creates a favorable environment for the formation of large helium bubbles, indicating a potential role for low-energy STGB in promoting helium-induced GB embrittlement.

  6. Effects of long-term aging on ductility of the columbium alloys C-103, Cb-1Zr, and Cb-752 and the molybdenum alloy Mo-TZM

    NASA Technical Reports Server (NTRS)

    Stephens, J. R.

    1975-01-01

    A program was conducted to determine if aging embrittlement occurs in the columbium alloys C-103, CB-1Zr, and Cb-752 or in the molybdenum alloy Mo-TZM. Results showed that aging embrittlement does not occur in C-103, Cb-1Zr, or Mo-TZM during long-term (1000 hr) aging at temperatures in the range 700 to 1025 C. In contrast, aging embrittlement did occur in the Cb-752 alloy after similar aging at 900 C. A critical combination of the solute additions W and Zr in Cb-752 led to Zr segregation at grain boundaries during long-term aging. This segregation subsequently resulted in embrittlement as indicated by an increase in the ductile-brittle transition temperature from below -1960 C to about -150 C.

  7. Defect structures in ordered intermetallics; grain boundaries and surfaces in FeAl, NiAl, CoAl and TiAl

    NASA Astrophysics Data System (ADS)

    Mutasa, Batsirai Manyara

    Ordered intermetallics based on transition metal aluminides have been proposed as structural materials for advanced aerospace applications. The development of these materials, which have the advantages of low density and high operating temperatures, have been focused on the aluminides of titanium, nickel and iron. Though these materials exhibit attractive properties at elevated temperatures, their utilization is limited due to their propensity for low temperature fracture and susceptibility to decreased ductility due to environmental effects. A major embrittlement mechanism at ambient temperatures in these aluminides has been by the loss of cohesive strength at the interfaces (intergranular failure). This study focuses on this mechanism of failure, by undertaking a systematic study of the energies and structures of specific grain boundaries in some of these compounds. The relaxed atomistic grain boundary structures in B2 aluminides, FeAl, NiAl and CoAl and L10 gamma-TiAl were investigated using molecular statics and embedded atom potentials in order to explore general trends for a series of B2 compounds as well as TiAl. The potentials used correctly predict the proper mechanism of compositional disorder of these compounds. Using these potentials, point defects, free surface energies and various grain boundary structures of similar energies in three B2 compounds, FeAl, NiAl and CoAl were studied. These B2 alloys exhibited increasing anti-phase boundary energies respectively. The misorientations chosen for detailed study correspond to the Sigma5(310) and Sigma5(210) boundaries. These boundaries were investigated with consideration given to possible variations in the local chemical composition. The effects of both boundary stoichiometry and bulk stoichiometry on grain boundary energetics were also considered. Defect energies were calculated for boundaries contained in both stoichiometric and off-stoichiometric bulk. The surface energies for these aluminides were also

  8. Magnitude and Origin of Electrical Noise at Individual Grain Boundaries in Graphene.

    PubMed

    Kochat, Vidya; Tiwary, Chandra Sekhar; Biswas, Tathagata; Ramalingam, Gopalakrishnan; Hsieh, Kimberly; Chattopadhyay, Kamanio; Raghavan, Srinivasan; Jain, Manish; Ghosh, Arindam

    2016-01-13

    Grain boundaries (GBs) are undesired in large area layered 2D materials as they degrade the device quality and their electronic performance. Here we show that the grain boundaries in graphene which induce additional scattering of carriers in the conduction channel also act as an additional and strong source of electrical noise especially at the room temperature. From graphene field effect transistors consisting of single GB, we find that the electrical noise across the graphene GBs can be nearly 10 000 times larger than the noise from equivalent dimensions in single crystalline graphene. At high carrier densities (n), the noise magnitude across the GBs decreases as ∝1/n, suggesting Hooge-type mobility fluctuations, whereas at low n close to the Dirac point, the noise magnitude could be quantitatively described by the fluctuations in the number of propagating modes across the GB.

  9. Accelerated carrier recombination by grain boundary/edge defects in MBE grown transition metal dichalcogenides

    NASA Astrophysics Data System (ADS)

    Chen, Ke; Roy, Anupam; Rai, Amritesh; Movva, Hema C. P.; Meng, Xianghai; He, Feng; Banerjee, Sanjay K.; Wang, Yaguo

    2018-05-01

    Defect-carrier interaction in transition metal dichalcogenides (TMDs) plays important roles in carrier relaxation dynamics and carrier transport, which determines the performance of electronic devices. With femtosecond laser time-resolved spectroscopy, we investigated the effect of grain boundary/edge defects on the ultrafast dynamics of photoexcited carrier in molecular beam epitaxy (MBE)-grown MoTe2 and MoSe2. We found that, comparing with exfoliated samples, the carrier recombination rate in MBE-grown samples accelerates by about 50 times. We attribute this striking difference to the existence of abundant grain boundary/edge defects in MBE-grown samples, which can serve as effective recombination centers for the photoexcited carriers. We also observed coherent acoustic phonons in both exfoliated and MBE-grown MoTe2, indicating strong electron-phonon coupling in this materials. Our measured sound velocity agrees well with the previously reported result of theoretical calculation. Our findings provide a useful reference for the fundamental parameters: carrier lifetime and sound velocity and reveal the undiscovered carrier recombination effect of grain boundary/edge defects, both of which will facilitate the defect engineering in TMD materials for high speed opto-electronics.

  10. Capacitance scaling of grain boundaries with colossal permittivity of CaCu3Ti4O12-based materials

    NASA Astrophysics Data System (ADS)

    De Almeida-Didry, Sonia; Autret, Cécile; Honstettre, Christophe; Lucas, Anthony; Pacreau, François; Gervais, François

    2015-04-01

    Samples of copper-deficient CaCu3Ti4O12 (CCTO) compared to the nominal composition, all synthesized via organic gel-assisted citrate process, show huge change of grain boundaries capacitance as deduced from a fit of an RC element model to the impedance spectroscopic data. The grain boundary capacitance is found to scale with the permittivity measured at 1 kHz weighted by the size of the grains. This result is found consistent with the internal barrier layer capacitance (IBLC) model.

  11. An intermetallic powder-in-tube approach to increased flux-pinning in Nb 3Sn by internal oxidation of Zr

    DOE PAGES

    Motowidlo, Leszek R.; Lee, P. J.; Tarantini, C.; ...

    2017-11-28

    We report on the development of multifilamentary Nb 3Sn superconductors by a versatile powder-in-tube technique (PIT) that demonstrates a simple pathway to a strand with a higher density of flux-pinning sites that has the potential to increase critical current density beyond present levels. The approach uses internal oxidation of Zr-alloyed Nb tubes to produce Zr oxide particles within the Nb 3Sn layer that act as a dispersion of artificial pinning centres (APCs). In this design, SnO 2 powder is mixed with Cu 5Sn 4 powder within the PIT core that supplies the Sn for the A15 reaction with Nb1Zr filamentmore » tubes. Initial results show an average grain size of ~38 nm in the A15 layer, compared to the 90–130 nm of typical APC-free high-J c strands made by conventional PIT or Internal Sn processing. Furthermore, there is a shift in the peak of the pinning force curve from H/H irr of ~0.2 to ~0.3 and the pinning force curves can be deconvoluted into grain boundary and point-pinning components, the point-pinning contribution dominating for the APC Nb-1wt%Zr strands.« less

  12. An intermetallic powder-in-tube approach to increased flux-pinning in Nb3Sn by internal oxidation of Zr

    NASA Astrophysics Data System (ADS)

    Motowidlo, L. R.; Lee, P. J.; Tarantini, C.; Balachandran, S.; Ghosh, A. K.; Larbalestier, D. C.

    2018-01-01

    We report on the development of multifilamentary Nb3Sn superconductors by a versatile powder-in-tube technique (PIT) that demonstrates a simple pathway to a strand with a higher density of flux-pinning sites that has the potential to increase critical current density beyond present levels. The approach uses internal oxidation of Zr-alloyed Nb tubes to produce Zr oxide particles within the Nb3Sn layer that act as a dispersion of artificial pinning centres (APCs). In this design, SnO2 powder is mixed with Cu5Sn4 powder within the PIT core that supplies the Sn for the A15 reaction with Nb1Zr filament tubes. Initial results show an average grain size of ˜38 nm in the A15 layer, compared to the 90-130 nm of typical APC-free high-J c strands made by conventional PIT or Internal Sn processing. There is a shift in the peak of the pinning force curve from H/H irr of ˜0.2 to ˜0.3 and the pinning force curves can be deconvoluted into grain boundary and point-pinning components, the point-pinning contribution dominating for the APC Nb-1wt%Zr strands.

  13. An intermetallic powder-in-tube approach to increased flux-pinning in Nb 3Sn by internal oxidation of Zr

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Motowidlo, Leszek R.; Lee, P. J.; Tarantini, C.

    We report on the development of multifilamentary Nb 3Sn superconductors by a versatile powder-in-tube technique (PIT) that demonstrates a simple pathway to a strand with a higher density of flux-pinning sites that has the potential to increase critical current density beyond present levels. The approach uses internal oxidation of Zr-alloyed Nb tubes to produce Zr oxide particles within the Nb 3Sn layer that act as a dispersion of artificial pinning centres (APCs). In this design, SnO 2 powder is mixed with Cu 5Sn 4 powder within the PIT core that supplies the Sn for the A15 reaction with Nb1Zr filamentmore » tubes. Initial results show an average grain size of ~38 nm in the A15 layer, compared to the 90–130 nm of typical APC-free high-J c strands made by conventional PIT or Internal Sn processing. Furthermore, there is a shift in the peak of the pinning force curve from H/H irr of ~0.2 to ~0.3 and the pinning force curves can be deconvoluted into grain boundary and point-pinning components, the point-pinning contribution dominating for the APC Nb-1wt%Zr strands.« less

  14. Direct Correlations of Grain Boundary Potentials to Chemical States and Dielectric Properties of Doped CaCu3Ti4O12 Thin Films.

    PubMed

    Cho, Ahra; Han, Chan Su; Kang, Meenjoo; Choi, Wooseok; Lee, Jihwan; Jeon, Jaecheol; Yu, Sujae; Jung, Ye Seul; Cho, Yong Soo

    2018-05-09

    Colossal dielectric constant CaCu 3 Ti 4 O 12 has been recognized as one of the rare materials having intrinsic interfacial polarization and thus unusual dielectric characteristics, in which the electrical state of the grain boundary is critical. Here, the direct correlation between the grain boundary potential and relative permittivity is proposed for the CaCu 3 Ti 4 O 12 thin films doped with Zn, Ga, Mn, and Ag as characterized by Kelvin probe force microscopy. The dopants are intended to provide the examples of variable grain boundary potentials that are driven by chemical states including Cu + , Ti 3+ , and oxygen vacancy. Grain boundary potential is nearly linearly proportional to the dielectric constant. This effect is attributed to the increased charge accumulation near the grain boundary, depending on the choice of the dopant. As an example, 1 mol % Ag-doped CaCu 3 Ti 4 O 12 thin films demonstrate the best relative permittivity as associated with a higher grain boundary potential of 120.3 mV compared with 82.6 mV for the reference film. The chemical states across grain boundaries were further verified by using spherical aberration-corrected scanning transmission electron microscopy with the simultaneous electron energy loss spectroscopy.

  15. Multiscale model of metal alloy oxidation at grain boundaries

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Sushko, Maria L.; Alexandrov, Vitali Y.; Schreiber, Daniel K.

    2015-06-07

    High temperature intergranular oxidation and corrosion of metal alloys is one of the primary causes of materials degradation in nuclear systems. In order to gain insights into grain boundary oxidation processes, a mesoscale metal alloy oxidation model at experimentally relevant length scales is established by combining quantum Density Functional Theory (DFT) and mesoscopic Poisson-Nernst-Planck/classical DFT with predictions focused on Ni alloyed with either Cr or Al. Analysis of species and fluxes at steady-state conditions indicates that the oxidation process involves vacancy-mediated transport of Ni and the minor alloying element to the oxidation front and the formation of stable metal oxides.more » The simulations further demonstrate that the mechanism of oxidation for Ni-5Cr and Ni-4Al is qualitatively different. Intergranular oxidation of Ni-5Cr involves the selective oxidation of the minor element and not matrix Ni, due to slower diffusion of Ni relative to Cr in the alloy and due to the significantly smaller energy gain upon the formation of nickel oxide compared to that of Cr2O3. This essentially one-component oxidation process results in continuous oxide formation and a monotonic Cr vacancy distribution ahead of the oxidation front, peaking at alloy/oxide interface. In contrast, Ni and Al are both oxidized in Ni-4Al forming a mixed spinel NiAl2O4. Different diffusivities of Ni and Al give rise to a complex elemental distribution in the vicinity of the oxidation front. Slower diffusing Ni accumulates in the oxide and metal within 3 nm of the interface, while Al penetrates deeper into the oxide phase. Ni and Al are both depleted from the region 3–10 nm ahead of the oxidation front creating voids. The oxide microstructure is also different. Cr2O3 has a plate-like structure with 1.2 - 1.7 nm wide pores running along the grain boundary, while NiAl2O4 has 1.5 nm wide pores in the direction parallel to the grain boundary and 0.6 nm pores in the perpendicular

  16. Multiscale model of metal alloy oxidation at grain boundaries

    NASA Astrophysics Data System (ADS)

    Sushko, Maria L.; Alexandrov, Vitaly; Schreiber, Daniel K.; Rosso, Kevin M.; Bruemmer, Stephen M.

    2015-06-01

    High temperature intergranular oxidation and corrosion of metal alloys is one of the primary causes of materials degradation in nuclear systems. In order to gain insights into grain boundary oxidation processes, a mesoscale metal alloy oxidation model is established by combining quantum Density Functional Theory (DFT) and mesoscopic Poisson-Nernst-Planck/classical DFT with predictions focused on Ni alloyed with either Cr or Al. Analysis of species and fluxes at steady-state conditions indicates that the oxidation process involves vacancy-mediated transport of Ni and the minor alloying element to the oxidation front and the formation of stable metal oxides. The simulations further demonstrate that the mechanism of oxidation for Ni-5Cr and Ni-4Al is qualitatively different. Intergranular oxidation of Ni-5Cr involves the selective oxidation of the minor element and not matrix Ni, due to slower diffusion of Ni relative to Cr in the alloy and due to the significantly smaller energy gain upon the formation of nickel oxide compared to that of Cr2O3. This essentially one-component oxidation process results in continuous oxide formation and a monotonic Cr vacancy distribution ahead of the oxidation front, peaking at alloy/oxide interface. In contrast, Ni and Al are both oxidized in Ni-4Al forming a mixed spinel NiAl2O4. Different diffusivities of Ni and Al give rise to a complex elemental distribution in the vicinity of the oxidation front. Slower diffusing Ni accumulates in the oxide and metal within 3 nm of the interface, while Al penetrates deeper into the oxide phase. Ni and Al are both depleted from the region 3-10 nm ahead of the oxidation front creating voids. The oxide microstructure is also different. Cr2O3 has a plate-like structure with 1.2-1.7 nm wide pores running along the grain boundary, while NiAl2O4 has 1.5 nm wide pores in the direction parallel to the grain boundary and 0.6 nm pores in the perpendicular direction providing an additional pathway for oxygen

  17. Reduced grain boundary energies in rare-earth doped MgAl 2O 4 spinel and consequent grain growth inhibition

    DOE PAGES

    Hasan, Md M.; Dholabhai, Pratik P.; Dey, Sanchita; ...

    2017-05-15

    In this paper, grain growth inhibition in MgAl 2O 4 spinel nanostructure was achieved by grain boundary (GB) segregation of rare-earth dopants. Microcalorimetric measurements showed that dense spinel compacts doped with 3 mol% of R 2O 3 (R = Y, Gd, and La) had decreased GB energies as compared to the undoped spinel, representing reduction in the driving force for grain growth. Segregation energies of the three dopants to the Σ3 (111) GB were calculated by atomistic simulation. The dopants with higher ionic radius tend to segregate more strongly to GBs. The GB energies were calculated from atomistic simulation and,more » consistent with experiments, a systematic reduction in GB energy with dopant ionic size was found. Finally, high temperature grain growth experiments revealed a significant reduction of grain growth in the doped nanostructures as compared to the undoped one, which was attributed to increased metastability or possibly also a GB dragging originated from the dopant segregation.« less

  18. Study of energy versus misorientation for grain boundaries in gold by crystallite rotation method. I. (001) twist boundaries

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Chan, S.W.; Balluffi, R.W.

    1984-11-01

    Small gold crystallites (approx. 50 to 80 nm dia) were welded to thin film (001) single crystal gold substrates at a series of predetermined (001) twist angles in the range 0 to 45/sup 0/. A pure (001) twist boundary therefore existed in each welded neck region which could be observed directly by transmission electron microscopy at normal incidence. Upon annealing, the crystallites rotated around (001) when the boundary energy varied with theta. The crystallites rotated into three misorientations corresponding to the special ..sigma..1 and ..sigma..5 misorientations and a symmetry related misorientation at theta=45/sup 0/. These results indicate the existence ofmore » grain boundary dislocation (GBD) related cusps on the boundary energy versus theta curve at ..sigma..1 and ..sigma..« less

  19. The Effects of Grain Boundaries on the Current Transport Properties in YBCO-Coated Conductors

    NASA Astrophysics Data System (ADS)

    Yang, Chao; Xia, Yudong; Xue, Yan; Zhang, Fei; Tao, Bowan; Xiong, Jie

    2015-10-01

    We report a detailed study of the grain orientations and grain boundary (GB) networks in Y2O3 films grown on Ni-5 at.%W substrates. Electron back scatter diffraction (EBSD) exhibited different GB misorientation angle distributions, strongly decided by Y2O3 films with different textures. The subsequent yttria-stabilized zirconia (YSZ) barrier and CeO2 cap layer were deposited on Y2O3 layers by radio frequency sputtering, and YBa2Cu3O7-δ (YBCO) films were deposited by pulsed laser deposition. For explicating the effects of the grain boundaries on the current carry capacity of YBCO films, a percolation model was proposed to calculate the critical current density ( J c) which depended on different GB misorientation angle distributions. The significantly higher J c for the sample with sharper texture is believed to be attributed to improved GB misorientation angle distributions.

  20. Intergranular degradation assessment via random grain boundary network analysis

    DOEpatents

    Kumar, Mukul; Schwartz, Adam J.; King, Wayne E.

    2002-01-01

    A method is disclosed for determining the resistance of polycrystalline materials to intergranular degradation or failure (IGDF), by analyzing the random grain boundary network connectivity (RGBNC) microstructure. Analysis of the disruption of the RGBNC microstructure may be assess the effectiveness of materials processing in increasing IGDF resistance. Comparison of the RGBNC microstructures of materials exposed to extreme operating conditions to unexposed materials may be used to diagnose and predict possible onset of material failure due to

  1. Electrical resistance oscillations during plastic deformation in A Ti-Al-Nb-Zr alloy at 4·2 K

    NASA Astrophysics Data System (ADS)

    Nikiforenko, V. N.; Lavrentev, F. F.

    1986-10-01

    The serrated plastic flow in titanium alloy containing 5% Al, 2·5% Zr and 2% Nb has been investigated by measuring its electrical resistance and applying selective chemical etching. The electrical resistance was found to oscillate under active deformation at 4·2 K. Analysis of the possible causes seems to indicate a dominant role of break by dislocation pile-ups through obstacles, viz second phase precipitates and grain boundaries.

  2. Misoriented grain boundaries vicinal to the (111) <11¯0> twin in nickel part II: Thermodynamics of hydrogen segregation

    DOE PAGES

    O’Brien, Christopher J.; Foiles, Stephen M.

    2016-04-19

    Grain boundary engineered materials are of immense interest for their resistance to hydrogen embrittlement. This work builds on the work undertaken in Part I on the thermodynamic stability and structure of misoriented grain boundaries vicinal to the Σ3 (111) <11¯0> (coherent-twin) boundary to examine hydrogen segregation to those boundaries. The segregation of hydrogen reflects the asymmetry of the boundary structure with the sense of rotation of the grains about the coherent-twin boundary, and the temperature-dependent structural transition present in one sense of misorientation. This work also finds that the presence of hydrogen affects a change in structure of the boundariesmore » with increasing concentration. The structural change effects only one sense of misorientation and results in the reduction in length of the emitted stacking faults. Moreover, the structural change results in the generation of occupied sites populated by more strongly bound hydrogen. The improved understanding of misoriented twin grain boundary structure and the effect on hydrogen segregation resulting from this work is relevant to higher length-scale models. To that end, we examine commonly used metrics such as free volume and atomic stress at the boundary. In conclusion, free volume is found not to be useful as a surrogate for predicting the degree of hydrogen segregation, whereas the volumetric virial stress reliably predicts the locations of hydrogen segregation and exclusion at concentrations below saturation or the point where structural changes are induced by increasing hydrogen concentration.« less

  3. Probing transport mechanisms of BaFe₂As₂ superconducting films and grain boundary junctions by noise spectroscopy.

    PubMed

    Barone, C; Romeo, F; Pagano, S; Adamo, M; Nappi, C; Sarnelli, E; Kurth, F; Iida, K

    2014-08-22

    An important step forward for the understanding of high-temperature superconductivity has been the discovery of iron-based superconductors. Among these compounds, iron pnictides could be used for high-field magnet applications, resulting more advantageous over conventional superconductors, due to a high upper critical field as well as its low anisotropy at low temperatures. However, the principal obstacle in fabricating high quality superconducting wires and tapes is given by grain boundaries. In order to study these effects, the dc transport and voltage-noise properties of Co-doped BaFe₂As₂ superconducting films with artificial grain boundary junctions have been investigated. A specific procedure allows the separation of the film noise from that of the junction. While the former shows a standard 1/f behaviour, the latter is characterized by an unconventional temperature-dependent multi-Lorentzian voltage-spectral density. Moreover, below the film superconducting critical temperature, a peculiar noise spectrum is found for the grain boundary junction. Possible theoretical interpretation of these phenomena is proposed.

  4. Evidence of sealing and brine distribution at grain boundaries in natural fine-grained Halite (Qum Kuh salt fountain, Central Iran): implications for rheology of salt extrusions

    NASA Astrophysics Data System (ADS)

    Desbois, Guillaume; Urai, Janos L.; de Bresser, J. H. P.

    2010-05-01

    When grain boundary movement is stopped, surface energy related forces reassert themselves driving the system to its equilibrium conditions ([2], [6], [7], [8]). This could result in growth of islands and shrinking of channels and hence in healing the boundary by internal redistribution of fluid and solid in the contact region. Such islands are proposed to grow preferentially close to the contact rim and promote the healing of the grain-grain contact, which in turn prevents transport in or out the boundary region and thus traps the fluids in isolated inclusions. This contribution is focused on observation of grain boundary microstructures in natural mylonitic rocksalt collected from the distal part of Kum-Quh salt fountain (central Iran) in order to give unprecedented insight of grain boundary microstructures using argon-beam cross-sectioning to prepare high quality polished surfaces suitable for high-resolution SEM imaging. The possibility to use our SEM under cryogenic conditions allows also imaging the in-situ distribution of fluids. Results show that brine at grain boundaries occurs as thick layers (> µm in scale) corresponding to cross-sectioned wetted triple junction tubes, as filling at triple junction and as array of isolated fluids inclusions at grain-grain contacts. Close observations at islands contacts suggest the presence of a very thin fluid film (<100 nm). The most remarkable is evidence for sealing of pore space appearing as subhedral crystals filling the void space and decoupled from surrounding crystals by a thin brine layer. In parallel to this microstructural study, we deformed the same samples in order to simulate the simple shear flow at very low mean stress as in the salt fountain. First results suggest a complicated rheology. Samples loaded at σ < 0.7 MPa show no measurable deformation in a month, indicating strain rates less than 10-12 s-1 though, in fully activated pressure-solution (PS) creep, strain rates of several orders of magnitude

  5. Central role of TiO2 anatase grain boundaries on resistivity of CaCu3Ti4O12-based materials probed by Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    De Almeida-Didry, Sonia; Autret, Cécile; Honstettre, Christophe; Lucas, Anthony; Zaghrioui, Mustapha; Pacreau, François; Gervais, François

    2016-11-01

    This study focuses on characterization and control of grain boundaries to enhance the properties of CaCu3Ti4O12 (CCTO) ceramics capacitors for industrial applications. A novel factor deals with TiO2 anatase revealed by Raman scattering in grain boundaries, found as a dominant parameter of largest sample resistivity, consistent with higher grain boundary resistivity and higher breakdown voltage. Four selected samples of CCTO-based compositions showing very different properties in terms of permittivity ranging from 1000 to 684 000 measured at 1 kHz, capacitance of grain boundaries ranging from 8 10-10 to 4.5 10-7 F cm-1, grain boundary resistivity ranging from 193 to 30,000,000 Ω cm and sample resistivity extending from 450 to 1011 Ω cm. The relationship between permittivity weighted by grain size and capacitance of grain boundaries confirms the internal barrier layer capacitance model over 5 orders of magnitude.

  6. Ultra-fast grain boundary diffusion and its contribution to surface segregation on a martensitic steel. Experiments and modeling

    NASA Astrophysics Data System (ADS)

    Christien, F.; Le Gall, R.

    2011-09-01

    Phosphorus surface segregation was measured by Auger Electron Spectroscopy on a 17-4 PH martensitic stainless steel at 450, 550 and 600 °C. Surface segregation was shown to be much faster than expected which was attributed to a high contribution of phosphorus diffusion along the former austenitic grain boundaries. A model of surface segregation was developed following the Darken-du Plessis approach and taking account of both bulk and grain boundary solute diffusion. The phosphorus grain boundary diffusion coefficient in 17-4 PH was estimated: DGB< = 6.2 10 4 exp(- 157 kJ mol - 1 /RT)cm 2 s - 1 . It is found to be more than three orders of magnitude higher in 17-4 PH steel than in α-iron.

  7. Intergranular corrosion in AA5XXX aluminum alloys with discontinuous precipitation at the grain boundaries

    NASA Astrophysics Data System (ADS)

    Bumiller, Elissa

    The US Navy currently uses AA5xxx aluminum alloys for structures exposed to a marine environment. These alloys demonstrate excellent corrosion resistance over other aluminum alloys (e.g., AA2xxx or AA7xxx) in this environment, filling a niche in the marine structures market when requiring a light-weight alternative to steel. However, these alloys are susceptible to localized corrosion; more specifically, intergranular corrosion (IGC) is of concern. IGC of AA5xxx alloys due to the precipitation of beta phase on the grain boundaries is a well-established phenomenon referred to as sensitization. At high degrees of sensitization, the IGC path is a continuous anodic path of beta phase particles. At lower degrees of sensitization, the beta phase coverage at the grain boundaries is not continuous. The traditional ranges of susceptibility to IGC as defined by ASTM B928 are in question due to recent studies. These studies showed that even at mid range degrees of sensitization where the beta phase is no longer continuous, IGC may still occur. Previous thoughts on IGC of these alloy systems were founded on the idea that once the grain boundary precipitate became discontinuous the susceptibility to IGC was greatly reduced. Additionally, IGC susceptibility has been defined metallurgically by compositional gradients at the grain boundaries. However, AA5xxx alloys show no compositional gradients at the grain boundaries, yet are still susceptible to IGC. The goal of this work is to establish criteria necessary for IGC to occur given no continuous beta phase path and no compositional gradient at the grain boundaries. IGC performance of the bulk alloy system AA5083 has been studied along with the primary phases present in the IGC system: alpha and beta phases using electrochemistry and modeling as the primary tools. Numerical modeling supports that at steady-state the fissure tip is likely saturated with Mg in excess of the 4% dissolved in the matrix. By combining these results

  8. Elementary Mechanisms of Shear-Coupled Grain Boundary Migration

    NASA Astrophysics Data System (ADS)

    Rajabzadeh, A.; Mompiou, F.; Legros, M.; Combe, N.

    2013-06-01

    A detailed theoretical study of the elementary mechanisms occurring during the shear-coupled grain boundary (GB) migration at low temperature is performed focusing on both the energetic and structural characteristics. The migration of a Σ13(320) GB in a copper bicrystal in response to external shear displacements is simulated using a semiempirical potential. The minimum energy path of the shear-coupled GB migration is computed using the nudge elastic band method. The GB migration occurs through the nucleation and motion of GB steps identified as disconnections. Energy barriers for the GB and disconnection migrations are evaluated.

  9. Depressed scattering across grain boundaries in single crystal graphene

    NASA Astrophysics Data System (ADS)

    Chen, Jiao; Jin, Zhi; Ma, Peng; Wang, Hong; Wang, Haomin; Shi, Jingyuan; Peng, Songang; Liu, Xinyu; Ye, Tianchun

    2012-10-01

    We investigated the electrical and quantum properties of single-crystal graphene (SCG) synthesized by chemical vapor deposition (CVD). Quantum Hall effect and Shubnikov de Hass oscillation, a distinguishing feature of a 2-dimensional electronic material system, were observed during the low temperature transport measurements. Decreased scattering from grain boundaries in SCG was proven through extracting information from weak localization theory. Our results facilitate understanding the electrical properties of SCG grown by CVD and its applications in high speed transistor and quantum devices.

  10. Effect of Grain Orientation and Boundary Distributions on Hydrogen-Induced Cracking in Low-Carbon-Content Steels

    NASA Astrophysics Data System (ADS)

    Masoumi, Mohammad; Coelho, Hana Livia Frota; Tavares, Sérgio Souto Maior; Silva, Cleiton Carvalho; de Abreu, Hamilton Ferreira Gomes

    2017-08-01

    Hydrogen-induced cracking (HIC) causes considerable economic losses in a wide range of steels exposed to corrosive environments. The effect of crystallographic texture and grain boundary distributions tailored by rolling at 850 °C in three different steels with a body-centered cube structure was investigated on HIC resistance. The x-ray and electron backscattered diffraction techniques were used to characterize texture evolutions during the rolling process. The findings revealed a significant improvement against HIC based on texture engineering. In addition, increasing the number of {111} and {110} grains, associated with minimizing the number of {001} grains in warm-rolled samples, reduced HIC susceptibility. Moreover, the results showed that boundaries associated with low {hkl} indexing and denser packing planes had more resistance against crack propagation.

  11. Evolution of microstructure and grain boundary character distribution of a tin bronze annealed at different temperatures

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Huang, Weijiu; Chongqing Municipal Key Laboratory of Institutions of Higher Education for Mould Technology, Chongqing University of Technology, Chongqing 400054; Chai, Linjiang, E-mail: chailinjiang@cqut.edu.cn

    2016-04-15

    Specimens cut from a rolled tin bronze sheet were annealed at 400–800 °C for 1 h and evolution of their microstructures was then characterized in details by electron channeling contrast imaging and electron backscatter diffraction techniques. Particularly, statistics on special boundaries (SBs) with Σ ≤ 29 and network connectivity of random high angle boundaries (HABs) in the annealed specimens were examined to probe optimization potentials of grain boundary character distribution (GBCD) for this material. Results show that the deformed microstructure in the as-received material begins to be recrystallized when the annealing temperature increase to 500 °C and average grain sizesmore » surge with further increasing temperatures. As a result of the recrystallization, a large number of annealing twins (with Σ3 misorientation) are produced, leading to remarkably increased fractions of SBs (f{sub SBs}). Thanks to preexisting dense low angle boundaries, the majority of SBs in the 500 °C specimen with only partial recrystallization are Σ3{sub ic} (incoherent) boundaries, which effectively disrupt connectivity of random HABs network. Although the f{sub SBs} can be further increased (up to 72.5%) in specimens with full recrystallization (at higher temperatures), the Σ3{sub ic} boundaries would be replaced to some extent by Σ3{sub c} (coherent) boundaries which do not contribute directly to optimizing the GBCD. This work should be able to provide clear suggestions on applying the concept of grain boundary engineering to tin bronze alloys. - Highlights: • The rolled tin bronze begins to be recrystallized as temperature increases to 500 °C. • A lot of SBs are produced after recrystallization and the highest f{sub SBs} is 72.5%. • Partially recrystallized specimen has the optimum GBCD due to more Σ3{sub ic} boundaries. • The Σ3{sub ic} boundaries are replaced by Σ3{sub c} boundaries after full recrystallization.« less

  12. Grain-boundary-dependent CO2 electroreduction activity.

    PubMed

    Feng, Xiaofeng; Jiang, Kaili; Fan, Shoushan; Kanan, Matthew W

    2015-04-15

    Uncovering new structure-activity relationships for metal nanoparticle (NP) electrocatalysts is crucial for advancing many energy conversion technologies. Grain boundaries (GBs) could be used to stabilize unique active surfaces, but a quantitative correlation between GBs and catalytic activity has not been established. Here we use vapor deposition to prepare Au NPs on carbon nanotubes (Au/CNT). As deposited, the Au NPs have a relatively high density of GBs that are readily imaged by transmission electron microscopy (TEM); thermal annealing lowers the density in a controlled manner. We show that the surface-area-normalized activity for CO2 reduction is linearly correlated with GB surface density on Au/CNT, demonstrating that GB engineering is a powerful approach to improving the catalytic activity of metal NPs.

  13. Structural, Optical and Impedance Spectroscopic Characterizations of Nanocrystalline A2Ti2Zr5O16 (A = Mg, Ca, Ba and Sr)

    NASA Astrophysics Data System (ADS)

    Sandeep, K.; Thomas, Jijimon K.; Solomon, Sam

    2018-04-01

    A nanocrystalline A2Ti2Zr5O16 (A = Mg, Ca, Ba and Sr) system has been synthesized by a modified combustion technique. The cation-deficient calzirtite (Ca2Ti2Zr5O16) is found to be a tetragonal structure with the space group I4(1)/acd. The average size of the particle from the transmission electron microscopy image is estimated to be 23.30 nm and 20.16 nm for Ca2Ti2Zr5O16 and Ba2Ti2Zr5O16, respectively. The optical bandgap calculated using a Tauc plot is between 3.01 eV and 3.46 eV. Raman and Fourier transform infrared spectroscopy (FTIR) studies were carried out to confirm the phase purity of the sample. The scanning electron microscopy (SEM) image of a Ca2Ti2Zr5O16 sample sintered at 1360°C for 3 h shows minimum porosity with 96% of the theoretical density. The frequency-dependent dielectric study shows that the dielectric constant is maximized at low frequencies and decreases as the frequency increases. The Cole-Cole plot reveals that the material exhibits conduction due to the contributions of grain, grain boundary and electrode effects. The photoluminescence spectra of the samples were recorded and the transitions causing emission have been identified.

  14. Effect of grain-boundary crystallization on the high-temperature strength of silicon nitride

    NASA Technical Reports Server (NTRS)

    Pierce, L. A.; Mieskowski, D. M.; Sanders, W. A.

    1986-01-01

    Si3N4 specimens having the composition 88.7 wt pct Si3N4-4.9 wt pct SiO2-6.4 wt pct Y2O3 were sintered at 2140 C under 25 atm N2 for 1 h and then subjected to a 5 h anneal at 1500 C. Crystallization of an amorphous grain-boundary phase resulted in the formation of Y2Si2O7. The short-time 1370 C strength of this material was compared with that of material of the same composition having no annealing treatment. No change in strength was noted. This is attributed to the refractory nature of the yttrium-rich grain-boundary phase (apparently identical in both glassy and crystalline phases) and the subsequent domination of the failure process by common processing flaws.

  15. Relations between temperature coefficients of permittivity and elastic compliances in PZT ceramics near the morphotropic phase boundary.

    PubMed

    Boudys, M

    1991-01-01

    Variations of temperature coefficients of permittivity epsilon(33)(T), elastic compliances at constant electric fields s(11)(E), and constant polarization s(11)(P) with a Zr/Ti ratio of Pb(Zr(x)Ti(1-x))O(3) and Pb[(Sb(1/3)Mn(2/3))(0.05)Zr(x)Ti (0.95-x)]O(3) solid solutions, were investigated. Relations between temperature coefficients of epsilon(33)(T ), S(11)(E), and S(11) (P) were theoretically derived; a discrepancy was found between theoretical relations and experimental results. On the basis of the observed discrepancy, it is proposed that some extrinsic effects arising from the motion of interphase boundaries between the tetragonal and the rhombohedral phases which exist in grains contribute to values of both elastic compliances.

  16. Multiscale model of metal alloy oxidation at grain boundaries

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Sushko, Maria L., E-mail: maria.sushko@pnnl.gov; Alexandrov, Vitaly; Schreiber, Daniel K.

    2015-06-07

    High temperature intergranular oxidation and corrosion of metal alloys is one of the primary causes of materials degradation in nuclear systems. In order to gain insights into grain boundary oxidation processes, a mesoscale metal alloy oxidation model is established by combining quantum Density Functional Theory (DFT) and mesoscopic Poisson-Nernst-Planck/classical DFT with predictions focused on Ni alloyed with either Cr or Al. Analysis of species and fluxes at steady-state conditions indicates that the oxidation process involves vacancy-mediated transport of Ni and the minor alloying element to the oxidation front and the formation of stable metal oxides. The simulations further demonstrate thatmore » the mechanism of oxidation for Ni-5Cr and Ni-4Al is qualitatively different. Intergranular oxidation of Ni-5Cr involves the selective oxidation of the minor element and not matrix Ni, due to slower diffusion of Ni relative to Cr in the alloy and due to the significantly smaller energy gain upon the formation of nickel oxide compared to that of Cr{sub 2}O{sub 3}. This essentially one-component oxidation process results in continuous oxide formation and a monotonic Cr vacancy distribution ahead of the oxidation front, peaking at alloy/oxide interface. In contrast, Ni and Al are both oxidized in Ni-4Al forming a mixed spinel NiAl{sub 2}O{sub 4}. Different diffusivities of Ni and Al give rise to a complex elemental distribution in the vicinity of the oxidation front. Slower diffusing Ni accumulates in the oxide and metal within 3 nm of the interface, while Al penetrates deeper into the oxide phase. Ni and Al are both depleted from the region 3–10 nm ahead of the oxidation front creating voids. The oxide microstructure is also different. Cr{sub 2}O{sub 3} has a plate-like structure with 1.2–1.7 nm wide pores running along the grain boundary, while NiAl{sub 2}O{sub 4} has 1.5 nm wide pores in the direction parallel to the grain boundary and 0.6 nm pores in the

  17. Structure and electronic properties of grain boundaries in earth-abundant photovoltaic absorber Cu2ZnSnSe4.

    PubMed

    Li, Junwen; Mitzi, David B; Shenoy, Vivek B

    2011-11-22

    We have studied the atomic and electronic structure of Cu(2)ZnSnSe(4) and CuInSe(2) grain boundaries using first-principles calculations. We find that the constituent atoms at the grain boundary in Cu(2)ZnSnSe(4) create localized defect states that promote the recombination of photon-excited electron and hole carriers. In distinct contrast, significantly lower density of defect states is found at the grain boundaries in CuInSe(2), which is consistent with the experimental observation that CuInSe(2) solar cells exhibit high conversion efficiency without the need for deliberate passivation. Our investigations suggest that it is essential to effectively remove these defect states in order to improve the conversion efficiency of solar cells with Cu(2)ZnSnSe(4) as photovoltaic absorber materials. © 2011 American Chemical Society

  18. Grain-Boundary Engineering for Aging and Slow-Crack-Growth Resistant Zirconia.

    PubMed

    Zhang, F; Chevalier, J; Olagnon, C; Batuk, M; Hadermann, J; Van Meerbeek, B; Vleugels, J

    2017-07-01

    Ceramic materials are prone to slow crack growth, resulting in strength degradation over time. Although yttria-stabilized zirconia (Y-TZP) ceramics have higher crack resistance than other dental ceramics, their aging susceptibility threatens their long-term performance in aqueous environments such as the oral cavity. Unfortunately, increasing the aging resistance of Y-TZP ceramics normally reduces their crack resistance. Our recently conducted systematic study of doping 3Y-TZP with various trivalent cations revealed that lanthanum oxide (La 2 O 3 ) and aluminum oxide (Al 2 O 3 ) have the most potent effect to retard the aging kinetics of 3Y-TZP. In this study, the crack-propagation behavior of La 2 O 3 and Al 2 O 3 co-doped 3Y-TZP ceramics was investigated by double-torsion methods. The grain boundaries were examined using scanning transmission electron microscopy and energy-dispersive spectroscopy (STEM-EDS). Correlating these analytic data with hydrothermal aging studies using different doping systems, a strategy to strongly bind the segregated dopant cations with the oxygen vacancies at the zirconia-grain boundary was found to improve effectively the aging resistance of Y-TZP ceramics without affecting the resistance to crack propagation.

  19. Grain boundary premelting and activated sintering in binary refractory alloys

    NASA Astrophysics Data System (ADS)

    Shi, Xiaomeng

    Quasi-liquid intergranular film (IGF) which has been widely observed in ceramic systems can persist into sub-solidus region whereby an analogy to Grain boundary (GB) premelting can be made. In this work, a grain boundary (GB) premelting/prewetting model in a metallic system was firstly built based on the Benedictus' model and computational thermodynamics, predicting that GB disordering can start at 60-85% of the bulk solidus temperatures in selected systems. This model quantitatively explains the long-standing mystery of subsolidus activated sintering in W-Pd, W-Ni, W-Co, W-Fe and W-Cu, and it has broad applications for understanding GB-controlled transport kinetics and physical properties. Furthermore, this study demonstrates the necessity of developing GB phase diagrams as a tool for materials design. Subsequently, Grain boundary (GB) wetting and prewetting in Ni-doped Mo are systematically evaluated via characterizing well-quenched specimens and thermodynamic modeling. In contrast to prior reports, the delta-NiMo phase does not wet Mo GBs in the solid state. In the solid-liquid two-phase region, the Ni-rich liquid wets Mo GBs completely. Furthermore, high-resolution transmission electron microscopy demonstrates that nanometer-thick quasi-liquid IGFs persist at GBs into the single-phase region where the bulk liquid phase is no longer stable; this is interpreted as a case of GB prewetting. An analytical thermodynamic model is developed and validated, and this model can be extended to other systems. Furthermore, the analytical model was refined based upon Beneditus' model with correction in determining interaction contribution of interfacial energy. A calculation-based GB phase diagram for Ni-Mo binary system was created and validated by comparing with GB diffusivities determined through a series of controlled sintering experiments. The dependence of GB diffusivity on doping level and temperature was examined and compared with model-predicted GB phase diagram. The

  20. Micromagnetic simulation of anisotropic grain boundary diffusion for sintered Nd-Fe-B magnets

    NASA Astrophysics Data System (ADS)

    Li, W.; Zhou, Q.; Zhao, L. Z.; Wang, Q. X.; Zhong, X. C.; Liu, Z. W.

    2018-04-01

    A systematic investigation on the anisotropic grain boundary diffusion in sintered Nd-Fe-B magnets is carried out by micromagnetic simulation. The results indicate that the critical reason for the anisotropic diffusion effect is not the difference in the amount of Dy diffused along different directions but the macroscopic demagnetizing field. The diffusion parallel to the easy axis from both pole surfaces of the magnet can increase the nucleation fields in the two major regions with large macroscopic demagnetizing fields, where the reverse domains can nucleate easily. As a consequence, the grain boundary diffusion along the directions parallel to the easy axis from two pole surfaces is more effective to improve the coercivity of the magnets than that along other directions. It is also found that, to enhance the coercivity, only a limited diffusion depth is required. The present result is in good agreement with the recent experimental findings.

  1. Influence of grain boundary characteristics on thermal stability in nanotwinned copper

    PubMed Central

    Niu, Rongmei; Han, Ke; Su, Yi-feng; Besara, Tiglet; Siegrist, Theo M.; Zuo, Xiaowei

    2016-01-01

    High density grain boundaries provide high strength, but may introduce undesirable features, such as high Fermi levels and instability. We investigated the kinetics of recovery and recrystallization of Cu that was manufactured to include both nanotwins (NT) and high-angle columnar boundaries. We used the isothermal Johnson-Mehl-Avrami-Kolmogorov (JMAK) model to estimate activation energy values for recovery and recrystallization and compared those to values derived using the non-isothermal Kissinger equation. The JMAK model hinges on an exponent that expresses the growth mechanism of a material. The exponent for this Cu was close to 0.5, indicating low-dimensional microstructure evolution, which is associated with anisotropic twin coarsening, heterogeneous recrystallization, and high stability. Since this Cu was of high purity, there was a negligible impurity-drag-effect on boundaries. The twin coarsening and heterogeneous recrystallization resulted from migration of high-angle columnar boundaries with their triple junctions in one direction, assisted by the presence of high concentration vacancies at boundaries. Analyses performed by electron energy loss spectroscopy of atomic columns at twin boundaries (TBs) and in the interior showed similar plasma peak shapes and L3 edge positions. This implies that values for conductivity and Fermi level are equal for atoms at TBs and in the interior. PMID:27514474

  2. Competitive Heterogeneous Nucleation Between Zr and MgO Particles in Commercial Purity Magnesium

    NASA Astrophysics Data System (ADS)

    Peng, G. S.; Wang, Y.; Fan, Z.

    2018-04-01

    Grain refining of commercial purity (CP) Mg by Zr addition with intensive melt shearing prior to solidification has been investigated. Experimental results showed that, when intensive melt shearing is imposed prior to solidification, the grain structure of CP Mg exhibits a complex changing pattern with increasing Zr addition. This complex behavior can be attributed to the change of nucleating particles in terms of their crystal structure, size, and number density with varied Zr additions. Naturally occurring MgO particles are found to be {100} faceted with a cubic morphology and 50 to 300 nm in size. Such MgO particles are usually populated densely in a liquid film (usually referred as oxide film) and can be effectively dispersed by intensive melt shearing. It has been confirmed that the dispersed MgO particles can act as nucleating substrates resulting in a significant grain refinement of CP Mg when no other more potent particles are present in the melt. However, Zr particles in the Mg-Zr alloys are more potent than MgO particles for nucleation of Mg due to their same crystal structure and similar lattice parameters with Mg. With the addition of Zr, Zr and the MgO particles co-exist in the melt. Grain refining efficiency is closely related to the competition for heterogeneous nucleation between Zr and the MgO particles. The final solidified microstructure is mainly determined by the interplay of three factors: nucleation potency (measured by lattice misfit), particle size, and particle number density.

  3. Competitive Heterogeneous Nucleation Between Zr and MgO Particles in Commercial Purity Magnesium

    NASA Astrophysics Data System (ADS)

    Peng, G. S.; Wang, Y.; Fan, Z.

    2018-06-01

    Grain refining of commercial purity (CP) Mg by Zr addition with intensive melt shearing prior to solidification has been investigated. Experimental results showed that, when intensive melt shearing is imposed prior to solidification, the grain structure of CP Mg exhibits a complex changing pattern with increasing Zr addition. This complex behavior can be attributed to the change of nucleating particles in terms of their crystal structure, size, and number density with varied Zr additions. Naturally occurring MgO particles are found to be {100} faceted with a cubic morphology and 50 to 300 nm in size. Such MgO particles are usually populated densely in a liquid film (usually referred as oxide film) and can be effectively dispersed by intensive melt shearing. It has been confirmed that the dispersed MgO particles can act as nucleating substrates resulting in a significant grain refinement of CP Mg when no other more potent particles are present in the melt. However, Zr particles in the Mg-Zr alloys are more potent than MgO particles for nucleation of Mg due to their same crystal structure and similar lattice parameters with Mg. With the addition of Zr, Zr and the MgO particles co-exist in the melt. Grain refining efficiency is closely related to the competition for heterogeneous nucleation between Zr and the MgO particles. The final solidified microstructure is mainly determined by the interplay of three factors: nucleation potency (measured by lattice misfit), particle size, and particle number density.

  4. Avoidance of stress corrosion susceptibility in high strength aluminum alloys by control of grain boundary and matrix microstructure

    NASA Technical Reports Server (NTRS)

    Adler, P.; Deiasi, R.

    1974-01-01

    The relation of microstructure to the mechanical strength and stress corrosion resistance of highest strength and overaged tempers of BAR and 7050 aluminum alloys was investigated. Comparison is made with previously studied 7075 aluminum alloy. Optical microscopy, transmission electron microscopy, and differential scanning calorimetry were used to characterize the grain morphology, matrix microstructure, and grain boundary microstructure of these tempers. Grain boundary interparticle spacing was significant to stress corrosion crack propagation for all three alloys; increasing interparticle spacing led to increased resistance to crack propagation. In addition, the fire grain size in Bar and 7050 appears to enhance crack propagation. The highest strength temper of 7050 has a comparatively high resistance to crack initiation. Overall stress corrosion behavior is dependent on environment pH, and evaluation over a range of pH is recommended.

  5. Separating grain-boundary and bulk recombination with time-resolved photoluminescence microscopy

    NASA Astrophysics Data System (ADS)

    Kuciauskas, Darius; Lu, Dingyuan; Grover, Sachit; Xiong, Gang; Gloeckler, Markus

    2017-12-01

    Two-photon excitation (2PE) microscopy allows contactless and non-destructive cross-sectional analysis of grain-boundary (GB) and grain-interior (GI) properties in polycrystalline solar cells, with measurements of doping uniformity, space-charge field distribution, and carrier dynamics in different regions of the device. Using 2PE time-resolved microscopy, we analyzed charge-carrier lifetimes near the GBs and in the GI of polycrystalline thin-film CdTe solar cells doped with As. When the grain radius is larger than the minority-carrier diffusion length, GI lifetimes are interpreted as the bulk lifetimes τB, and GB recombination velocity SGB is extracted by comparing recombination rates in the GI and near GBs. In As-doped CdTe solar cells, we find τB = 1.0-2.4 ns and SGB = (1-4) × 105 cm/s. The results imply the potential to improve solar cell voltage via GB passivation and reduced recombination center concentration in the GI.

  6. Separating grain-boundary and bulk recombination with time-resolved photoluminescence microscopy

    DOE PAGES

    Kuciauskas, Darius; Lu, Dingyuan; Grover, Sachit; ...

    2017-12-04

    Two-photon excitation (2PE) microscopy allows contactless and non-destructive cross-sectional analysis of grain-boundary (GB) and grain-interior (GI) properties in polycrystalline solar cells, with measurements of doping uniformity, space-charge field distribution, and carrier dynamics in different regions of the device. Using 2PE time-resolved microscopy, we analyzed charge-carrier lifetimes near the GBs and in the GI of polycrystalline thin-film CdTe solar cells doped with As. When the grain radius is larger than the minority-carrier diffusion length, GI lifetimes are interpreted as the bulk lifetimes ..tau..B, and GB recombination velocity SGB is extracted by comparing recombination rates in the GI and near GBs. Inmore » As-doped CdTe solar cells, we find ..tau..B = 1.0-2.4 ns and S GB = (1-4) x 10 5 cm/s. The results imply the potential to improve solar cell voltage via GB passivation and reduced recombination center concentration in the GI.« less

  7. Separating grain-boundary and bulk recombination with time-resolved photoluminescence microscopy

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Kuciauskas, Darius; Lu, Dingyuan; Grover, Sachit

    Two-photon excitation (2PE) microscopy allows contactless and non-destructive cross-sectional analysis of grain-boundary (GB) and grain-interior (GI) properties in polycrystalline solar cells, with measurements of doping uniformity, space-charge field distribution, and carrier dynamics in different regions of the device. Using 2PE time-resolved microscopy, we analyzed charge-carrier lifetimes near the GBs and in the GI of polycrystalline thin-film CdTe solar cells doped with As. When the grain radius is larger than the minority-carrier diffusion length, GI lifetimes are interpreted as the bulk lifetimes ..tau..B, and GB recombination velocity SGB is extracted by comparing recombination rates in the GI and near GBs. Inmore » As-doped CdTe solar cells, we find ..tau..B = 1.0-2.4 ns and S GB = (1-4) x 10 5 cm/s. The results imply the potential to improve solar cell voltage via GB passivation and reduced recombination center concentration in the GI.« less

  8. I-V Characteristics vs. Spatial Dissipation Maps in YBCO Grain Boundary on Bicrystal Substrates

    NASA Astrophysics Data System (ADS)

    Kwon, Chuhee; Yamamoto, Megumi; Pottish, Samuel; Haugan, Timothy; Barnes, Paul

    2008-03-01

    Grain boundary (GB) properties of YBCO films on SrTiO3 bicrystal substrates with 24 degree misorientations are examined by transport and scanning laser microscopy (SLM) techniques. Thermoelectric SLM clearly shows the location of grain boundaries, and variable temperature SLM confirms that GB has lower Tc. A series of I-V measured in superconducting states exhibit clear step-like features identified in earlier papers as sub-gap structures. The low temperature SLM shows a close relation between the step-like features and the local dissipation pattern in GB. We believe that the activation of Fiske steps is responsible for the step-like I-V, and SLM images show the spatial pattern of the self-excited resonance in GB. We will also discuss how Ca-doping and nanoparticle additions on YBCO affect the junction properties.

  9. Dynamic recrystallization and grain boundary migration in B2 FeAl

    NASA Technical Reports Server (NTRS)

    Baker, I.; Gaydosh, D. J.

    1987-01-01

    Transmission electron microscopy and optical microscopy were used to examine polycrystalline specimens of the B2-structured alloy FeAl strained under tension to fracture at elevated temperature. Strain-induced grain boundary migration was observed above 900 K and dynamic recrystallization was found at 1000 K and 1100 K. Little evidence of dynamic recovery was evident but some networks were formed at 1100 K.

  10. Traction–separation relationships for hydrogen induced grain boundary embrittlement in nickel via molecular dynamics simulations

    DOE PAGES

    Barrows, Wesley; Dingreville, Rémi; Spearot, Douglas

    2015-10-19

    A statistical approach combined with molecular dynamics simulations is used to study the influence of hydrogen on intergranular decohesion. This methodology is applied to a Ni Σ3(112)[11¯0] symmetric tilt grain boundary. Hydrogenated grain boundaries with different H concentrations are constructed using an energy minimization technique with initial H atom positions guided by Monte Carlo simulation results. Decohesion behavior is assessed through extraction of a traction–separation relationship during steady-state crack propagation in a statistically meaningful approach, building upon prior work employing atomistic cohesive zone volume elements (CZVEs). A sensitivity analysis is performed on the numerical approach used to extract the traction–separationmore » relationships, clarifying the role of CZVE size, threshold parameters necessary to differentiate elastic and decohesion responses, and the numerical averaging technique. Results show that increasing H coverage at the Ni Σ3(112)[11¯0] grain boundary asymmetrically influences the crack tip velocity during propagation, leads to a general decrease in the work of separation required for crack propagation, and provides a reduction in the peak stress in the extracted traction–separation relationship. Furthermore the present framework offers a meaningful vehicle to pass atomistically derived interfacial behavior to higher length scale formulations for intergranular fracture.« less

  11. Small, highly oriented Ru grains in intermediate layer realized through suppressing relaxation of low-angle grain boundaries for perpendicular recording media

    NASA Astrophysics Data System (ADS)

    Itagaki, Norikazu; Saito, Shin; Takahashi, Migaku

    2009-04-01

    Through analyzing the growth mechanism of the Ru layer in a nonmagnetic intermediate layer (NMIL) for perpendicular magnetic recording media, a concept for the NMIL is proposed in order to realize a recording layer of small, highly c-plane oriented grains with no intergranular exchange coupling. It was found that (1) fast Fourier transform analysis of plan-view transmission electron microscopy lattice images of Ru layers revealed that hexagonal close packed Ru grains in a c-plane oriented film readily coalesce with each other due to the disappearance of low-angle tilt boundaries. (2) A promising candidate for a NMIL consists of three individual epitaxially grown functional layers: a large-grain seed layer with a highly oriented sheet texture, a first interlayer of small grains, and a second interlayer of nonmagnetic grains isolated by a segregated oxide. (3) The Ru-SiO2/Ru/Mg NMIL based on the proposed concept exhibited small (diameter: 4.8 nm) Ru grains while retaining a narrow orientation distribution of 4.1°.

  12. Mechanical Properties and Microstructure of TIG and FSW Joints of a New Al-Mg-Mn-Sc-Zr Alloy

    NASA Astrophysics Data System (ADS)

    Xu, Guofu; Qian, Jian; Xiao, Dan; Deng, Ying; Lu, Liying; Yin, Zhimin

    2016-04-01

    A new Al-5.8%Mg-0.4%Mn-0.25%Sc-0.10%Zr (wt.%) alloy was successfully welded by tungsten inert gas (TIG) and friction stir welding (FSW) techniques, respectively. The mechanical properties and microstructure of the welded joints were investigated by microhardness measurements, tensile tests, and microscopy methods. The results show that the ultimate tensile strength, yield strength, and elongation to failure are 358, 234 MPa, and 27.6% for TIG welded joint, and 376, 245 MPa and 31.9% for FSW joint, respectively, showing high strength and superior ductility. The TIG welded joint fails in the heat-affected zone and the fracture of FSW joint is located in stirred zone. Al-Mg-Mn-Sc-Zr alloy is characterized by lots of dislocation tangles and secondary coherent Al3(Sc,Zr) particles. The superior mechanical properties of the TIG and FSW joints are mainly derived from the Orowan strengthening and grain boundary strengthening caused by secondary coherent Al3(Sc,Zr) nano-particles (20-40 nm). For new Al-Mg-Mn-Sc-Zr alloy, the positive effect from secondary Al3(Sc, Zr) particles in the base metal can be better preserved in FSW joint than in TIG welded joint.

  13. Direct observation of resistive heating at graphene wrinkles and grain boundaries

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Grosse, Kyle L.; Dorgan, Vincent E.; Estrada, David

    We directly measure the nanometer-scale temperature rise at wrinkles and grain boundaries (GBs) in functioning graphene devices by scanning Joule expansion microscopy with 50 nm spatial and 0.2K temperature resolution. We observe a small temperature increase at select wrinkles and a large (100 K) temperature increase at GBs between coalesced hexagonal grains. Comparisons of measurements with device simulations estimate the GB resistivity (8 150 X lm) among the lowest reported for graphene grown by chemical vapor deposition. An analytical model is developed, showing that GBs can experience highly localized resistive heating and temperature rise, most likely affecting the reliability ofmore » graphene devices. Our studies provide an unprecedented view of thermal effects surrounding nanoscale defects in nanomaterials such as graphene.« less

  14. Thermoelectrics. Dense dislocation arrays embedded in grain boundaries for high-performance bulk thermoelectrics.

    PubMed

    Kim, Sang Il; Lee, Kyu Hyoung; Mun, Hyeon A; Kim, Hyun Sik; Hwang, Sung Woo; Roh, Jong Wook; Yang, Dae Jin; Shin, Weon Ho; Li, Xiang Shu; Lee, Young Hee; Snyder, G Jeffrey; Kim, Sung Wng

    2015-04-03

    The widespread use of thermoelectric technology is constrained by a relatively low conversion efficiency of the bulk alloys, which is evaluated in terms of a dimensionless figure of merit (zT). The zT of bulk alloys can be improved by reducing lattice thermal conductivity through grain boundary and point-defect scattering, which target low- and high-frequency phonons. Dense dislocation arrays formed at low-energy grain boundaries by liquid-phase compaction in Bi(0.5)Sb(1.5)Te3 (bismuth antimony telluride) effectively scatter midfrequency phonons, leading to a substantially lower lattice thermal conductivity. Full-spectrum phonon scattering with minimal charge-carrier scattering dramatically improved the zT to 1.86 ± 0.15 at 320 kelvin (K). Further, a thermoelectric cooler confirmed the performance with a maximum temperature difference of 81 K, which is much higher than current commercial Peltier cooling devices. Copyright © 2015, American Association for the Advancement of Science.

  15. Methylammonium lead iodide grain boundaries exhibit depth-dependent electrical properties

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    MacDonald, Gordon A.; Yang, Mengjin; Berweger, Samuel

    In this paper, the nanoscale through-film and lateral photo-response and conductivity of large-grained methylammonium lead iodide (MAPbI 3) thin films are studied. In perovskite solar cells (PSC), these films result in efficiencies >17%. The grain boundaries (GBs) show high resistance at the top surface of the film, and act as an impediment to photocurrent collection. However, lower resistance pathways between grains exist below the top surface of the film, indicating that there exists a depth-dependent resistance of GBs (R GB(z)). Furthermore, lateral conductivity measurements indicate that R GB(z) exhibits GB-to-GB heterogeneity. These results indicate that increased photocurrent collection along GBsmore » is not a prerequisite for high-efficiency PSCs. Rather, better control of depth-dependent GB electrical properties, and an improvement in the homogeneity of the GB-to-GB electrical properties, must be managed to enable further improvements in PSC efficiency. Finally, these results refute the implicit assumption seen in the literature that the electrical properties of GBs, as measured at the top surface of the perovskite film, necessarily reflect the electrical properties of GBs within the thickness of the film.« less

  16. Methylammonium lead iodide grain boundaries exhibit depth-dependent electrical properties

    DOE PAGES

    MacDonald, Gordon A.; Yang, Mengjin; Berweger, Samuel; ...

    2016-09-23

    In this paper, the nanoscale through-film and lateral photo-response and conductivity of large-grained methylammonium lead iodide (MAPbI 3) thin films are studied. In perovskite solar cells (PSC), these films result in efficiencies >17%. The grain boundaries (GBs) show high resistance at the top surface of the film, and act as an impediment to photocurrent collection. However, lower resistance pathways between grains exist below the top surface of the film, indicating that there exists a depth-dependent resistance of GBs (R GB(z)). Furthermore, lateral conductivity measurements indicate that R GB(z) exhibits GB-to-GB heterogeneity. These results indicate that increased photocurrent collection along GBsmore » is not a prerequisite for high-efficiency PSCs. Rather, better control of depth-dependent GB electrical properties, and an improvement in the homogeneity of the GB-to-GB electrical properties, must be managed to enable further improvements in PSC efficiency. Finally, these results refute the implicit assumption seen in the literature that the electrical properties of GBs, as measured at the top surface of the perovskite film, necessarily reflect the electrical properties of GBs within the thickness of the film.« less

  17. Analysis of the electron-beam-induced current of a polycrystalline p-n junction when the diffusion lengths of the material on either side of a grain boundary differ

    NASA Technical Reports Server (NTRS)

    Von Roos, O.; Luke, K. L.

    1984-01-01

    The short circuit current generated by the electron beam of a scanning electron microscope in p-n junctions is reduced by enhanced recombination at grain boundaries in polycrystalline material. Frequently, grain boundaries separate the semiconductor into regions possessing different minority carrier life times. This markedly affects the short circuit current I(sc) as a function of scanning distance from the grain boundary. It will be shown theoretically that (1) the minimum of the I(sc) in crossing the grain boundary with the scanning electron beam is shifted away from the grain boundary toward the region with smaller life time (shorter diffusion length), (2) the magnitude of the minimum differs markedly from those calculated under the assumption of equal diffusion lengths on either side of the grain boundary, and (3) the minimum disappears altogether for small surface recombination velocities (s less than 10,000 cm/s). These effects become negligible, however, for large recombination velocities s at grain boundaries. For p-type silicon this happens for s not less than 100,000 cm/s.

  18. Quantitative understanding of the role of grain boundaries in polycrystalline deformation via multiscale digital image correlation

    NASA Astrophysics Data System (ADS)

    Abuzaid, Wael Z. M.

    In this study, high resolution ex situ digital image correlation (DIC) was used to measure plastic strain accumulation in polycrystalline Hastelloy X, a nickel-based superalloy, subjected to monotonic and cyclic loading conditions. In addition, the underlying microstructure was characterized with similar spatial resolution using electron backscatter diffraction (EBSD). The experimental results were utilized to investigate the localization of plastic strains in the vicinity of grain boundaries (GBs). Particularly we address the interaction of slip with GBs which can result in slip blockage or slip transmission and investigate how these two possible outcomes of slip-GB interaction influence the plastic strain magnitudes and fatigue crack formation in GB regions. In the first part of this work, we focus on slip transmission across GBs. Strain measurements with sub-grain level spatial resolution were acquired for Hastelloy X deformed plastically in uniaxial tension. The full field DIC measurements show a high level of heterogeneity in the plastic response with large variations in strain magnitudes within grains and across GBs. We used the experimental results to study these variations in strains, focusing specifically on the role of slip transmission across GBs in the development of strain heterogeneities. For every GB in the polycrystalline aggregate, we have established the most likely dislocation reaction and used that information to calculate the residual Burgers vector and plastic strain magnitudes due to slip transmission across each interface. From our analysis, we show an inverse relation between the magnitudes of the residual Burgers vector and the plastic strains across GBs. We therefore emphasize the importance of considering the magnitude of the residual Burgers vector to obtain a better description of the GB resistance to slip transmission, which in turn influences the local plastic strains in the vicinity of grain boundaries. In the second part of this

  19. Fine Structure in Multi-Phase Zr8Ni21-Zr7Ni10-Zr2Ni7 Alloy Revealed by Transmission Electron Microscope

    PubMed Central

    Shen, Haoting; Bendersky, Leonid A.; Young, Kwo; Nei, Jean

    2015-01-01

    The microstructure of an annealed alloy with a Zr8Ni21 composition was studied by both scanning electron microscopy (SEM) and transmission electron microscopy (TEM). The presence of three phases, Zr8Ni21, Zr2Ni7, and Zr7Ni10, was confirmed by SEM/X-ray energy dispersive spectroscopy compositional mapping and TEM electron diffraction. Distribution of the phases and their morphology can be linked to a multi-phase structure formed by a sequence of reactions: (1) L → Zr2Ni7 + L’; (2) peritectic Zr2Ni7 + L’ → Zr2Ni7 + Zr8Ni21 + L”; (3) eutectic L” → Zr8Ni21 + Zr7Ni10. The effect of annealing at 960 °C, which was intended to convert a cast structure into a single-phase Zr8Ni21 structure, was only moderate and the resulting alloy was still multi-phased. TEM and crystallographic analysis of the Zr2Ni7 phase show a high density of planar (001) defects that were explained as low-energy boundaries between rotational variants and stacking faults. The crystallographic features arise from the pseudo-hexagonal structure of Zr2Ni7. This highly defective Zr2Ni7 phase was identified as the source of the broad X-ray diffraction peaks at around 38.4° and 44.6° when a Cu-K was used as the radiation source. PMID:28793460

  20. Misoriented grain boundaries vicinal to the (1 1 1) <1 1¯0> twin in nickel Part I: Thermodynamics & temperature-dependent structure

    DOE PAGES

    O’Brien, Christopher J.; Medlin, Douglas L.; Foiles, Stephen M.

    2016-03-30

    Here, grain boundary-engineered materials are of immense interest for their corrosion resistance, fracture resistance and microstructural stability. This work contributes to a larger goal of understanding both the structure and thermodynamic properties of grain boundaries vicinal (within ±30°) to the Σ3(1 1 1) <1 1¯0> (coherent twin) boundary which is found in grain boundary-engineered materials. The misoriented boundaries vicinal to the twin show structural changes at elevated temperatures. In the case of nickel, this transition temperature is substantially below the melting point and at temperatures commonly reached during processing, making the existence of such boundaries very likely in applications. Thus,more » the thermodynamic stability of such features is thoroughly investigated in order to predict and fully understand the structure of boundaries vicinal to twins. Low misorientation angle grain boundaries (|θ| ≲ 16°) show distinct ±1/3(1 1 1) disconnections which accommodate misorientation in opposite senses. The two types of disconnection have differing low-temperature structures which show different temperature-dependent behaviours with one type undergoing a structural transition at approximately 600 K. At misorientation angles greater than approximately ±16°, the discrete disconnection nature is lost as the disconnections merge into one another. Free energy calculations demonstrate that these high-angle boundaries, which exhibit a transition from a planar to a faceted structure, are thermodynamically more stable in the faceted configuration.« less

  1. Achieving Radiation Tolerance through Non-Equilibrium Grain Boundary Structures.

    PubMed

    Vetterick, Gregory A; Gruber, Jacob; Suri, Pranav K; Baldwin, Jon K; Kirk, Marquis A; Baldo, Pete; Wang, Yong Q; Misra, Amit; Tucker, Garritt J; Taheri, Mitra L

    2017-09-25

    Many methods used to produce nanocrystalline (NC) materials leave behind non-equilibrium grain boundaries (GBs) containing excess free volume and higher energy than their equilibrium counterparts with identical 5 degrees of freedom. Since non-equilibrium GBs have increased amounts of both strain and free volume, these boundaries may act as more efficient sinks for the excess interstitials and vacancies produced in a material under irradiation as compared to equilibrium GBs. The relative sink strengths of equilibrium and non-equilibrium GBs were explored by comparing the behavior of annealed (equilibrium) and as-deposited (non-equilibrium) NC iron films on irradiation. These results were coupled with atomistic simulations to better reveal the underlying processes occurring on timescales too short to capture using in situ TEM. After irradiation, NC iron with non-equilibrium GBs contains both a smaller number density of defect clusters and a smaller average defect cluster size. Simulations showed that excess free volume contribute to a decreased survival rate of point defects in cascades occurring adjacent to the GB and that these boundaries undergo less dramatic changes in structure upon irradiation. These results suggest that non-equilibrium GBs act as more efficient sinks for defects and could be utilized to create more radiation tolerant materials in future.

  2. Experiment-based modelling of grain boundary β-phase (Mg2Al3) evolution during sensitisation of aluminium alloy AA5083.

    PubMed

    Zhang, R; Steiner, M A; Agnew, S R; Kairy, S K; Davies, C H J; Birbilis, N

    2017-06-07

    An empirical model for the evolution of β-phase (Mg 2 Al 3 ) along grain boundaries in aluminium alloy AA5083 (Al-Mg-Mn) during isothermal exposures is proposed herein. Developing a quantitative understanding of grain boundary precipitation is important to interpreting intergranular corrosion and stress corrosion cracking in this alloy system. To date, complete ab initio models for grain boundary precipitation based upon fundamental principles of thermodynamics and kinetics are not available, despite the critical role that such precipitates play in dictating intergranular corrosion phenomena. Empirical models can therefore serve an important role in advancing the understanding of grain boundary precipitation kinetics, which is an approach applicable beyond the present context. High resolution scanning electron microscopy was to quantify the size and distribution of β-phase precipitates on Ga-embrittled intergranular fracture surfaces of AA5083. The results are compared with the degree of sensitisation (DoS) as judged by nitric acid mass loss testing (ASTM-G67-04), and discussed with models for sensitisation in 5xxx series Al-alloys. The work herein allows sensitisation to be quantified from an unambiguous microstructural perspective.

  3. Enhanced thermoelectric figure-of-merit in Bi-Sb-Te nanocomposites with homogenously dispersed oxide ceramic ZrO2 nanoparticles

    NASA Astrophysics Data System (ADS)

    Madavali, B.; Kim, H. S.; Lee, K. H.; Hong, S. J.

    2017-06-01

    In this research, p-type BiSbTe/ZrO2 nanocomposite powders were fabricated by high-energy ball milling. Different weight percentages of ZrO2 (2, 4, and 6 wt. %) nanoparticles were incorporated into the bulk (BiSbTe) matrix by consolidation of as-synthesized nanocomposites (NCs) powder by spark plasma sintering at 673 K. The phase and existence of ZrO2 nano-inclusions was confirmed by X-ray diffraction and transmission electron microscopy-selected area electron diffraction analysis. The Seebeck coefficient of the BiSbTe/ZrO2 NCs was significantly improved (˜36% for 4 wt. % added NCs) by a decrease in the carrier concentration and energy filtering effect, whereas the thermal conductivity was much reduced via strong scattering of carriers/phonons. The peak thermoelectric figure-of-merit (1.34 ± 0.06) was obtained for BiSbTe into which 2 wt. % ZrO2 was dispersed, which was approximately 20% greater than that of the undispersed sample. The hardness of the nanocomposites was significantly improved (˜27%) due to grain-boundary hardening and a dispersion strengthening mechanism.

  4. Influence of grain boundary characteristics on thermal stability in nanotwinned copper

    DOE PAGES

    Niu, Rongmei; Han, Ke; Su, Yi-feng; ...

    2016-08-12

    High density grain boundaries provide high strength, but may introduce undesirable features, such as high Fermi levels and instability. We investigated the kinetics of recovery and recrystallization of Cu that was manufactured to include both nanotwins (NT) and high-angle columnar boundaries. We used the isothermal Johnson-Mehl-Avrami-Kolmogorov (JMAK) model to estimate activation energy values for recovery and recrystallization and compared those to values derived using the non-isothermal Kissinger equation. The JMAK model hinges on an exponent that expresses the growth mechanism of a material. The exponent for this Cu was close to 0.5, indicating low-dimensional microstructure evolution, which is associated withmore » anisotropic twin coarsening, heterogeneous recrystallization, and high stability. Since this Cu was of high purity, there was a negligible impurity-drag-effect on boundaries. The twin coarsening and heterogeneous recrystallization resulted from migration of high-angle columnar boundaries with their triple junctions in one direction, assisted by the presence of high concentration vacancies at boundaries. Analyses performed by electron energy loss spectroscopy of atomic columns at twin boundaries (TBs) and in the interior showed similar plasma peak shapes and L3 edge positions. As a result, this implies that values for conductivity and Fermi level are equal for atoms at TBs and in the interior.« less

  5. Orientation dependence of grain-boundary energy in metals in the view of a pseudoheterophase dislocation core model

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Missol, W.

    A new dislocation model for symmetric tilt grain boundaries was developed as a basis for deriving the quantitative dependence of grain-boundary energy upon misorientation angle in the form of an expression similar to that given by Read and Shockley (Phys. Rev. 78: 275(1950)). The range of applicability of this equation was extended to over 20 degrees. A comparison of theory and experiment was made for Bi, Ag, Cu, and Fe--Si 3 percent in the teen-degree range of misorientation angles and for Au, ..cap alpha..-Fe, Mo, and W in the high-angle range.

  6. Mechanical behaviour near grain boundaries of He-implanted UO2 ceramic polycrystals

    NASA Astrophysics Data System (ADS)

    Ibrahim, M.; Castelier, É.; Palancher, H.; Bornert, M.; Caré, S.; Micha, J.-S.

    2017-01-01

    For studying the micromechanical behaviour of UO2 and characterising the intergranular interaction, polycrystals are implanted with helium ions, inducing strains in a thin surface layer. Laue X-ray micro-diffraction is used to measure the strain field in this implanted layer with a spatial resolution of about 1 μm. It allows a 2D mapping of the strain field in a dozen of grains. These measurements show that the induced strain depends mainly on the crystal orientation, and can be evaluated by a semi-analytical mechanical model. A mechanical interaction of the neighbouring grains has also been evidenced near the grain boundaries, which has been well reproduced by a finite element model. This interaction is shown to increase with the implantation energy (i.e. the implantation depth): it can be neglected at low implantation energy (60 keV), but not at higher energy (500 keV).

  7. A high-throughput technique for determining grain boundary character non-destructively in microstructures with through-thickness grains

    DOE PAGES

    Seita, Matteo; Volpi, Marco; Patala, Srikanth; ...

    2016-06-24

    Grain boundaries (GBs) govern many properties of polycrystalline materials. However, because of their structural variability, our knowledge of GB constitutive relations is still very limited. We present a novel method to characterise the complete crystallography of individual GBs non-destructively, with high-throughput, and using commercially available tools. This method combines electron diffraction, optical reflectance and numerical image analysis to determine all five crystallographic parameters of numerous GBs in samples with through-thickness grains. We demonstrate the technique by measuring the crystallographic character of about 1,000 individual GBs in aluminum in a single run. Our method enables cost- and time-effective assembly of crystallography–propertymore » databases for thousands of individual GBs. Furthermore, such databases are essential for identifying GB constitutive relations and for predicting GB-related behaviours of polycrystalline solids.« less

  8. Effect of strain and deformation route on grain boundary characteristics and recrystallization behavior of aluminum

    NASA Astrophysics Data System (ADS)

    Sakai, Tetsuo; Utsunomiya, Hiroshi; Takahashi, Yasuo

    2014-08-01

    The effect of strain and deformation route on the recrystallization behavior of aluminum sheets has been investigated using well lubricated cold rolling and continuous equal channel angular extrusion. Three different deformation routes in plane strain corresponding to (1) simple shear, (2) compression, and (3) the combination of simple shear and compression were performed on 1100 aluminum sheet. Fixed amounts of the equivalent strain of 1.28 and 1.06 were accumulated in each route. In case of the combined deformation route, the ratio of shear strain to the total equivalent strain was varied. The recrystallized grain size was finer if the combined deformation route was employed instead of the monotonic route under the same amount of equivalent strain at either strain level. The density of high angle grain boundaries that act as nucleation sites for recrystallization was higher in materials deformed by the combined route. The orientation imaging micrographs revealed that the change in deformation route is effective for introducing a larger number of new high angle grain boundaries with relatively low misorientation angle.

  9. Intrinsic Compressive Stress in Polycrystalline Films is Localized at Edges of the Grain Boundaries.

    PubMed

    Vasco, Enrique; Polop, Celia

    2017-12-22

    The intrinsic compression that arises in polycrystalline thin films under high atomic mobility conditions has been attributed to the insertion or trapping of adatoms inside grain boundaries. This compression is a consequence of the stress field resulting from imperfections in the solid and causes the thermomechanical fatigue that is estimated to be responsible for 90% of mechanical failures in current devices. We directly measure the local distribution of residual intrinsic stress in polycrystalline thin films on nanometer scales, using a pioneering method based on atomic force microscopy. Our results demonstrate that, at odds with expectations, compression is not generated inside grain boundaries but at the edges of gaps where the boundaries intercept the surface. We describe a model wherein this compressive stress is caused by Mullins-type surface diffusion towards the boundaries, generating a kinetic surface profile different from the mechanical equilibrium profile by the Laplace-Young equation. Where the curvatures of both profiles differ, an intrinsic stress is generated in the form of Laplace pressure. The Srolovitz-type surface diffusion that results from the stress counters the Mullins-type diffusion and stabilizes the kinetic surface profile, giving rise to a steady compression regime. The proposed mechanism of competition between surface diffusions would explain the flux and time dependency of compressive stress in polycrystalline thin films.

  10. Intrinsic Compressive Stress in Polycrystalline Films is Localized at Edges of the Grain Boundaries

    NASA Astrophysics Data System (ADS)

    Vasco, Enrique; Polop, Celia

    2017-12-01

    The intrinsic compression that arises in polycrystalline thin films under high atomic mobility conditions has been attributed to the insertion or trapping of adatoms inside grain boundaries. This compression is a consequence of the stress field resulting from imperfections in the solid and causes the thermomechanical fatigue that is estimated to be responsible for 90% of mechanical failures in current devices. We directly measure the local distribution of residual intrinsic stress in polycrystalline thin films on nanometer scales, using a pioneering method based on atomic force microscopy. Our results demonstrate that, at odds with expectations, compression is not generated inside grain boundaries but at the edges of gaps where the boundaries intercept the surface. We describe a model wherein this compressive stress is caused by Mullins-type surface diffusion towards the boundaries, generating a kinetic surface profile different from the mechanical equilibrium profile by the Laplace-Young equation. Where the curvatures of both profiles differ, an intrinsic stress is generated in the form of Laplace pressure. The Srolovitz-type surface diffusion that results from the stress counters the Mullins-type diffusion and stabilizes the kinetic surface profile, giving rise to a steady compression regime. The proposed mechanism of competition between surface diffusions would explain the flux and time dependency of compressive stress in polycrystalline thin films.

  11. Carbide/nitride grain refined rare earth-iron-boron permanent magnet and method of making

    DOEpatents

    McCallum, R.W.; Branagan, D.J.

    1996-01-23

    A method of making a permanent magnet is disclosed wherein (1) a melt is formed having a base alloy composition comprising RE, Fe and/or Co, and B (where RE is one or more rare earth elements) and (2) TR (where TR is a transition metal selected from at least one of Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, W, and Al) and at least one of C and N are provided in the base alloy composition melt in substantially stoichiometric amounts to form a thermodynamically stable compound (e.g. TR carbide, nitride or carbonitride). The melt is rapidly solidified in a manner to form particulates having a substantially amorphous (metallic glass) structure and a dispersion of primary TRC, TRN and/or TRC/N precipitates. The amorphous particulates are heated above the crystallization temperature of the base alloy composition to nucleate and grow a hard magnetic phase to an optimum grain size and to form secondary TRC, TRN and/or TRC/N precipitates dispersed at grain boundaries. The crystallized particulates are consolidated at an elevated temperature to form a shape. During elevated temperature consolidation, the primary and secondary precipitates act to pin the grain boundaries and minimize deleterious grain growth that is harmful to magnetic properties. 33 figs.

  12. Carbide/nitride grain refined rare earth-iron-boron permanent magnet and method of making

    DOEpatents

    McCallum, R. William; Branagan, Daniel J.

    1996-01-23

    A method of making a permanent magnet wherein 1) a melt is formed having a base alloy composition comprising RE, Fe and/or Co, and B (where RE is one or more rare earth elements) and 2) TR (where TR is a transition metal selected from at least one of Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, W, and Al) and at least one of C and N are provided in the base alloy composition melt in substantially stoichiometric amounts to form a thermodynamically stable compound (e.g. TR carbide, nitride or carbonitride). The melt is rapidly solidified in a manner to form particulates having a substantially amorphous (metallic glass) structure and a dispersion of primary TRC, TRN and/or TRC/N precipitates. The amorphous particulates are heated above the crystallization temperature of the base alloy composition to nucleate and grow a hard magnetic phase to an optimum grain size and to form secondary TRC, TRN and/or TRC/N precipitates dispersed at grain boundaries. The crystallized particulates are consolidated at an elevated temperature to form a shape. During elevated temperature consolidation, the primary and secondary precipitates act to pin the grain boundaries and minimize deleterious grain growth that is harmful to magnetic properties.

  13. The effect of grain boundary chemistry on Intergranular stress corrosion cracking of Ni-Cr-Fe alloys in 50 Pct NaOH at 140 °C

    NASA Astrophysics Data System (ADS)

    Sung, J. K.; Koch, J.; Angeliu, T.; Was, G. S.

    1992-10-01

    The role of chromium, carbon, chromium carbides, and phosphorus on the intergranular stress corrosion cracking (IGSCC) resistance of Ni-Cr-Fe alloys in 50 pct NaOH at 140 °C is studied using controlled-purity alloys. The effect of carbon is studied using heats in which the carbon level is varied between 0.002 and 0.063 wt pct while the Cr level is fixed at 16.8 wt pct. The effect of Cr is studied using alloys with Cr concentrations between 5 and 30 wt pct. The effect of grain boundary Cr and C together is studied by heat-treating the nominal alloy composition of Ni-16Cr-9Fe-0.035C, and the effect of P is studied using a high-purity, P-doped alloy and a carbon-containing, P-doped alloy. Constant extension rate tensile (CERT) results show that the crack depth increases with decreasing alloy Cr content and increasing alloy C content. Crack- ing severity also correlates inversely with thermal treatment time at 700 °C, during which the grain boundary Cr content rises and the grain boundary C content falls. Phosphorus is found to have a slightly beneficial effect on IG cracking susceptibility. Potentiodynamic polarization and potentiostatic current decay experiments confirm that Cr depletion or grain boundary C enhances the dissolution at the grain boundary. Results support a film rupture-anodic dissolution model in which Cr depletion or grain boundary C (independently or additively) enhances dissolution of nickel from the grain boundary region and leads to increased IG cracking.

  14. Atomistic modeling of helium segregation to grain boundaries in tungsten and its effect on de-cohesion

    NASA Astrophysics Data System (ADS)

    Martínez, Enrique; Uberuaga, Blas P.; Wirth, Brian D.

    2017-08-01

    Due to their low sputtering yield, low intrinsic tritium retention, high melting point, and high thermal conductivity, W and W alloys are promising candidates for the divertor region in a magnetic fusion device. Transmutation reactions under neutron irradiation lead to the formation of He and H particles that potentially degrade material performance and might lead to failure. High He fluxes ultimately lead to the formation and bursting of bubbles that induce swelling, a strong decrease in toughness, and a nanoscale microstructure that potentially degrades the plasma. Understanding the behavior of He in polycrystalline W is thus of significant importance as one avenue for controlling the material properties under operating conditions. This paper studies the interaction of substitutional He atoms with various grain boundaries in pure W and the effect of the He presence on the system response to external loading. We observe that He segregates to all the interfaces tested and decreases the cohesion of the system at the grain boundary. Upon tension, the presence of He significantly decreases the yield stress, which depends considerably on the bubble pressure. Increasing pressure reduces cohesion, as expected. More complex stress states result in more convoluted behavior, with He hindering grain boundary sliding upon simple shear.

  15. Recombination by grain-boundary type in CdTe

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Moseley, John, E-mail: john.moseley@nrel.gov; Ahrenkiel, Richard K.; Colorado School of Mines, 1500 Illinois Street, Golden, Colorado 80401

    2015-07-14

    We conducted cathodoluminescence (CL) spectrum imaging and electron backscatter diffraction on the same microscopic areas of CdTe thin films to correlate grain-boundary (GB) recombination by GB “type.” We examined misorientation-based GB types, including coincident site lattice (CSL) Σ = 3, other-CSL (Σ = 5–49), and general GBs (Σ > 49), which make up ∼47%–48%, ∼6%–8%, and ∼44%–47%, respectively, of the GB length at the film back surfaces. Statistically averaged CL total intensities were calculated for each GB type from sample sizes of ≥97 GBs per type and were compared to the average grain-interior CL intensity. We find that only ∼16%–18% of Σ = 3 GBs are active non-radiativemore » recombination centers. In contrast, all other-CSL and general GBs are observed to be strong non-radiative centers and, interestingly, these GB types have about the same CL intensity. Both as-deposited and CdCl{sub 2}-treated films were studied. The CdCl{sub 2} treatment reduces non-radiative recombination at both other-CSL and general GBs, but GBs are still recombination centers after the CdCl{sub 2} treatment.« less

  16. Precipitation in cold-rolled Al–Sc–Zr and Al–Mn–Sc–Zr alloys prepared by powder metallurgy

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Vlach, M., E-mail: martin.vlach@mff.cuni.cz; Stulikova, I.; Smola, B.

    2013-12-15

    The effects of cold-rolling on thermal, mechanical and electrical properties, microstructure and recrystallization behaviour of the AlScZr and AlMnScZr alloys prepared by powder metallurgy were studied. The powder was produced by atomising in argon with 1% oxygen and then consolidated by hot extrusion at 350 °C. The electrical resistometry and microhardness together with differential scanning calorimetry measurements were compared with microstructure development observed by transmission and scanning electron microscopy, X-ray diffraction and electron backscatter diffraction. Fine (sub)grain structure developed and fine coherent Al{sub 3}Sc and/or Al{sub 3}(Sc,Zr) particles precipitated during extrusion at 350 °C in the alloys studied. Additional precipitationmore » of the Al{sub 3}Sc and/or Al{sub 3}(Sc,Zr) particles and/or their coarsening was slightly facilitated by the previous cold rolling. The presence of Sc,Zr-containing particles has a significant antirecrystallization effect that prevents recrystallization at temperatures minimally up to 420 °C. The precipitation of the Al{sub 6}Mn- and/or Al{sub 6}(Mn,Fe) particles of a size ∼ 1.0 μm at subgrain boundaries has also an essential antirecrystallization effect and totally suppresses recrystallization during 32 h long annealing at 550 °C. The texture development of the alloys seems to be affected by high solid solution strengthening by Mn. The precipitation of the Mn-containing alloy is highly enhanced by a cold rolling. The apparent activation energy of the Al{sub 3}Sc particles formation and/or coarsening and that of the Al{sub 6}Mn and/or Al{sub 6}(Mn,Fe) particle precipitation in the powder and in the compacted alloys were determined. The cold deformation has no effect on the apparent activation energy values of the Al{sub 3}Sc-phase and the Al{sub 6}Mn-phase precipitation. - Highlights: • The Mn, Sc and Zr additions to Al totally suppresses recrystallization at 550 °C. • The Sc,Zr

  17. The influence of grain boundary geometry on intergranular crack propagation in Ni[sub 3]Al

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Hui Lin; Pope, D.P.

    1993-02-01

    The distribution of grain boundary types along intergranular cracks in Ni[sub 3]Al was measured, by [Sigma] value, and compared to the distribution in the bulk, using statistically significant sample sizes. It was found that low angle ([Sigma] 1) and symmetrical [Sigma]3 boundaries (twins) are particularly strong, and all high angle boundaries, independent of their [Sigma] values are weak. In particular, low [Sigma], high angle boundaries, as a group, are also weak. These results are in qualitative agreement with predictions based on the structural unit model and imply that the fracture strength of an intergranularly brittle polycrystalline aggregate can be increasedmore » only by increasing the fraction of low angle and symmetrical [Sigma]3 boundaries.« less

  18. Grain growth simulation of [001] textured YBCO films grown on (001) substrates with large lattice misfit: Prediction of misorientations of the remaining boundaries

    NASA Astrophysics Data System (ADS)

    Tsai, Jack W. H.; Ling, Shiun; Rodriguez, Julio C.; Mustapha, Zarina; Chan, Siu-Wai

    2001-04-01

    We study the effects of (1) the variation of grain boundary energy with misorientation and (2) the large lattice misfit (>3%) between the films and substrates on grain growth in films by method of Monte Carlo simulations. The results from the grain growth simulation in YBa2Cu3O7-x (YBCO) films was found to concur with previous experimental observation of preferred grain orientations for YBCO films deposited on various substrates such as (001) magnesium oxide (MgO) and (001) yttria stabilized zirconia (YSZ). The simulation has helped us to identify three factors influencing the competition of these [001] tilt boundaries. They are: (1) the relative depths of local minima in the boundary energy vs. misorientation curve, (2) the number of combinations of coincidence epitaxy (CE) orientations contributing to the exact misorientation for each of the high-angle-but-low-energy (HABLE) boundaries, and (3) the number of combinations of CE orientations within the angular ranges bracketing each of the exact HABLE boundaries. Hence, these factors can be applied to clarify the origin of special misorientations observed experimentally.

  19. Visualizing nanoscale excitonic relaxation properties of disordered edges and grain boundaries in monolayer molybdenum disulfide

    DOE PAGES

    Bao, Wei; Borys, Nicholas J.; Ko, Changhyun; ...

    2015-08-13

    The ideal building blocks for atomically thin, flexible optoelectronic and catalytic devices are two-dimensional monolayer transition metal dichalcogenide semiconductors. Although challenging for two-dimensional systems, sub-diffraction optical microscopy provides a nanoscale material understanding that is vital for optimizing their optoelectronic properties. We use the ‘Campanile’ nano-optical probe to spectroscopically image exciton recombination within monolayer MoS2 with sub-wavelength resolution (60 nm), at the length scale relevant to many critical optoelectronic processes. Moreover, synthetic monolayer MoS2 is found to be composed of two distinct optoelectronic regions: an interior, locally ordered but mesoscopically heterogeneous two-dimensional quantum well and an unexpected ~300-nm wide, energetically disorderedmore » edge region. Further, grain boundaries are imaged with sufficient resolution to quantify local exciton-quenching phenomena, and complimentary nano-Auger microscopy reveals that the optically defective grain boundary and edge regions are sulfur deficient. In conclusion, the nanoscale structure–property relationships established here are critical for the interpretation of edge- and boundary-related phenomena and the development of next-generation two-dimensional optoelectronic devices.« less

  20. Grain boundary imaging, gallium diffusion and the fracture behavior of Al-Zn Alloy - An in situ study

    NASA Astrophysics Data System (ADS)

    Tsai, W. L.; Hwu, Y.; Chen, C. H.; Chang, L. W.; Je, J. H.; Lin, H. M.; Margaritondo, G.

    2003-01-01

    Phase contrast radiology using unmonochromatic synchrotron X-ray successfully imaged the grain boundaries of Al and AlZn alloy without contrast agent. Combining the high penetration of X-ray and the possibility of 3D reconstruction by tomorgraphy or stereography method, this approach can be very used for nondestructive characterization of polycrystalline materials. By examine the images with 3D perspective, we were able locate the observed void-like defects which lies exclusively on the grain boundary and identify their origin from last stage of the rolling process. We studied the Ga Liquid metal diffusion in the AlZn alloy, under different temperature and stress conditions. High resolution images, ˜2 μm, of Ga liquid metal diffusion in AlZn were obtained in real time and diffusion paths alone grain boundaries and surfaces were clearly identified. Embrittled AlZn responses to the tensile stress and fractures in a drastic different manner than the pure AlZn. These results, although very much expected from the known weakening effect of the liquid metal embrittlement demonstrated, however, that this particular radiology method is fully capable of dynamic study in the micrometer scale.

  1. Grain boundary dominated ion migration in polycrystalline organic–inorganic halide perovskite films

    DOE PAGES

    Shao, Yuchuan; Fang, Yanjun; Li, Tao; ...

    2016-03-21

    The efficiency of perovskite solar cells is approaching that of single-crystalline silicon solar cells despite the presence of large grain boundary (GB) area in the polycrystalline thin films. Here, by using a combination of nanoscopic and macroscopic level measurements, we show that the ion migration in polycrystalline perovskites is dominated through GBs. Conducting atomic force microscopy measurements reveal much stronger hysteresis both for photocurrent and dark-current at the GBs than on the grains interiors, which can be explained by faster ion migration at the GBs. The dramatically enhanced ion migration results in a redistribution of ions along the GBs aftermore » electric poling, in contrast to the intact grain area. The perovskite single-crystal devices without GBs show negligible current hysteresis and no ion-migration signal. Furthermore, the discovery of dominating ion migration through GBs in perovskites can lead to broad applications in many types of devices including photovoltaics, memristors, and ion batteries.« less

  2. Microstructural Modeling of Dynamic Intergranular and Transgranular Fracture Modes in Zircaloys

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Mohammed, I.; Zikry, M.A.; Ziaei, S.

    2017-04-01

    In this time period, we have continued to focus on (i) refining the thermo-mechanical fracture model for zirconium (Zr) alloys subjected to large deformations and high temperatures that accounts for the cracking of ZrH and ZrH2 hydrides, (ii) formulating a framework to account intergranular fracture due to iodine diffusion and pit formation in grain-boundaries (GBs). Our future objectives are focused on extending to a combined population of ZrH and ZrH2 populations and understanding how thermo-mechanical behavior affects hydride reorientation and cracking. We will also refine the intergranular failure mechanisms for grain boundaries with pits.

  3. Probing transport mechanisms of BaFe2As2 superconducting films and grain boundary junctions by noise spectroscopy

    PubMed Central

    Barone, C.; Romeo, F.; Pagano, S.; Adamo, M.; Nappi, C.; Sarnelli, E.; Kurth, F.; Iida, K.

    2014-01-01

    An important step forward for the understanding of high-temperature superconductivity has been the discovery of iron-based superconductors. Among these compounds, iron pnictides could be used for high-field magnet applications, resulting more advantageous over conventional superconductors, due to a high upper critical field as well as its low anisotropy at low temperatures. However, the principal obstacle in fabricating high quality superconducting wires and tapes is given by grain boundaries. In order to study these effects, the dc transport and voltage-noise properties of Co-doped BaFe2As2 superconducting films with artificial grain boundary junctions have been investigated. A specific procedure allows the separation of the film noise from that of the junction. While the former shows a standard 1/f behaviour, the latter is characterized by an unconventional temperature-dependent multi-Lorentzian voltage-spectral density. Moreover, below the film superconducting critical temperature, a peculiar noise spectrum is found for the grain boundary junction. Possible theoretical interpretation of these phenomena is proposed. PMID:25145385

  4. A Study of Submicron Grain Boundary Precipitates in Ultralow Carbon 316LN Steels

    NASA Astrophysics Data System (ADS)

    Downey, S.; Han, K.; Kalu, P. N.; Yang, K.; Du, Z. M.

    2010-04-01

    This article reports our efforts in characterization of an ultralow carbon 316LN-type stainless steel. The carbon content in the material is one-third that in a conventional 316LN, which further inhibits the formation of grain boundary carbides and therefore sensitizations. Our primary effort is focused on characterization of submicron size precipitates in the materials with the electron backscatter diffraction (EBSD) technique complemented by Auger electron spectroscopy (AES). Thermodynamic calculations suggested that several precipitates, such as M23C6, Chi, Sigma, and Cr2N, can form in a low carbon 316LN. In the steels heat treated at 973 K (700 °C) for 100 hours, a combination of EBSD and AES conclusively identified the grain boundary precipitates (≥100 nm) as Cr2N, which has a hexagonal closed-packed crystallographic structure. Increases of the nitrogen content promote formation of large size Cr2N precipitates. Therefore, prolonged heat treatment at relatively high temperatures of ultralow carbon 316LN steels may result in a sensitization.

  5. Evidences of grain boundary capacitance effect on the colossal dielectric permittivity in (Nb + In) co-doped TiO2 ceramics

    PubMed Central

    Li, Jinglei; Li, Fei; Li, Chao; Yang, Guang; Xu, Zhuo; Zhang, Shujun

    2015-01-01

    The (Nb + In) co-doped TiO2 ceramics were synthesized by conventional solid-state sintering (CSSS) and spark plasma sintering (SPS) methods. The phases and microstructures were studied by X-ray diffraction, Raman spectra, field-emission scanning electron microscopy and transmission electron microscopy, indicating that both samples were in pure rutile phase while showing significant difference in grain size. The dielectric and I–V behaviors of SPS and CSSS samples were investigated. Though both possess colossal permittivity (CP), the SPS samples exhibited much higher dielectric permittivity/loss factor and lower breakdown electric field when compared to their CSSS counterparts. To further explore the origin of CP in co-doped TiO2 ceramics, the I–V behavior was studied on single grain and grain boundary in CSSS sample. The nearly ohmic I–V behavior was observed in single grain, while GBs showed nonlinear behavior and much higher resistance. The higher dielectric permittivity and lower breakdown electric field in SPS samples, thus, were thought to be associated with the feature of SPS, by which reduced space charges and/or impurity segregation can be achieved at grain boundaries. The present results support that the grain boundary capacitance effect plays an important role in the CP and nonlinear I–V behavior of (Nb + In) co-doped TiO2 ceramics. PMID:25656713

  6. Evidences of grain boundary capacitance effect on the colossal dielectric permittivity in (Nb + In) co-doped TiO2 ceramics

    NASA Astrophysics Data System (ADS)

    Li, Jinglei; Li, Fei; Li, Chao; Yang, Guang; Xu, Zhuo; Zhang, Shujun

    2015-02-01

    The (Nb + In) co-doped TiO2 ceramics were synthesized by conventional solid-state sintering (CSSS) and spark plasma sintering (SPS) methods. The phases and microstructures were studied by X-ray diffraction, Raman spectra, field-emission scanning electron microscopy and transmission electron microscopy, indicating that both samples were in pure rutile phase while showing significant difference in grain size. The dielectric and I-V behaviors of SPS and CSSS samples were investigated. Though both possess colossal permittivity (CP), the SPS samples exhibited much higher dielectric permittivity/loss factor and lower breakdown electric field when compared to their CSSS counterparts. To further explore the origin of CP in co-doped TiO2 ceramics, the I-V behavior was studied on single grain and grain boundary in CSSS sample. The nearly ohmic I-V behavior was observed in single grain, while GBs showed nonlinear behavior and much higher resistance. The higher dielectric permittivity and lower breakdown electric field in SPS samples, thus, were thought to be associated with the feature of SPS, by which reduced space charges and/or impurity segregation can be achieved at grain boundaries. The present results support that the grain boundary capacitance effect plays an important role in the CP and nonlinear I-V behavior of (Nb + In) co-doped TiO2 ceramics.

  7. Evidences of grain boundary capacitance effect on the colossal dielectric permittivity in (Nb + In) co-doped TiO2 ceramics.

    PubMed

    Li, Jinglei; Li, Fei; Li, Chao; Yang, Guang; Xu, Zhuo; Zhang, Shujun

    2015-02-06

    The (Nb + In) co-doped TiO2 ceramics were synthesized by conventional solid-state sintering (CSSS) and spark plasma sintering (SPS) methods. The phases and microstructures were studied by X-ray diffraction, Raman spectra, field-emission scanning electron microscopy and transmission electron microscopy, indicating that both samples were in pure rutile phase while showing significant difference in grain size. The dielectric and I-V behaviors of SPS and CSSS samples were investigated. Though both possess colossal permittivity (CP), the SPS samples exhibited much higher dielectric permittivity/loss factor and lower breakdown electric field when compared to their CSSS counterparts. To further explore the origin of CP in co-doped TiO2 ceramics, the I-V behavior was studied on single grain and grain boundary in CSSS sample. The nearly ohmic I-V behavior was observed in single grain, while GBs showed nonlinear behavior and much higher resistance. The higher dielectric permittivity and lower breakdown electric field in SPS samples, thus, were thought to be associated with the feature of SPS, by which reduced space charges and/or impurity segregation can be achieved at grain boundaries. The present results support that the grain boundary capacitance effect plays an important role in the CP and nonlinear I-V behavior of (Nb + In) co-doped TiO2 ceramics.

  8. Effects of Al3(Sc,Zr) and Shear Band Formation on the Tensile Properties and Fracture Behavior of Al-Mg-Sc-Zr Alloy

    NASA Astrophysics Data System (ADS)

    Huang, Hongfeng; Jiang, Feng; Zhou, Jiang; Wei, Lili; Qu, Jiping; Liu, Lele

    2015-11-01

    The mechanical properties and microstructures of Al-6Mg-0.25Sc-0.1Zr alloy (wt.%) during annealing were investigated by means of uniaxial tensile testing, optical microscope, scanning electron microscope, transmission electron microscope, and high-resolution transmission electron microscope. The results show that a large number of micro and grain-scale shear bands form in this alloy after cold rolling. As the tensile-loading force rises, strain softening would generate in shear bands, resulting in the occurrence of shear banding fracture in cold-rolled Al-Mg-Sc-Zr alloys. Recrystallization takes place preferentially in shear bands during annealing. Due to the formation of coarse-grain bands constructed by new subgrains, recrystallization softening tends to occur in these regions. During low-temperature annealing, recrystallization is inhibited by nano-scale Al3(Sc,Zr) precipitates which exert significant coherency strengthening and modulus hardening. However, the strengthening effect of Al3(Sc,Zr) decreases with the increasing of particle diameter at elevated annealing temperature. The mechanical properties of the recrystallized Al-Mg-Sc-Zr alloy decrease to a minimum level, and the fracture plane exhibits pure ductile fracture characteristics.

  9. A Model for Predicting Grain Boundary Cracking in Polycrystalline Viscoplastic Materials Including Scale Effects

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Allen, D.H.; Helms, K.L.E.; Hurtado, L.D.

    1999-04-06

    A model is developed herein for predicting the mechanical response of inelastic crystalline solids. Particular emphasis is given to the development of microstructural damage along grain boundaries, and the interaction of this damage with intragranular inelasticity caused by dislocation dissipation mechanisms. The model is developed within the concepts of continuum mechanics, with special emphasis on the development of internal boundaries in the continuum by utilizing a cohesive zone model based on fracture mechanics. In addition, the crystalline grains are assumed to be characterized by nonlinear viscoplastic mechanical material behavior in order to account for dislocation generation and migration. Due tomore » the nonlinearities introduced by the crack growth and viscoplastic constitution, a numerical algorithm is utilized to solve representative problems. Implementation of the model to a finite element computational algorithm is therefore briefly described. Finally, sample calculations are presented for a polycrystalline titanium alloy with particular focus on effects of scale on the predicted response.« less

  10. Modeling the effect of neighboring grains on twin growth in HCP polycrystals

    DOE PAGES

    Kumar, M. Arul; Beyerlein, I. J.; Lebensohn, R. A.; ...

    2017-08-04

    In this paper, we study the dependence of neighboring grain orientation on the local stress state around a deformation twin in a hexagonal close packed (HCP) crystal and its effects on the resistance against twin thickening. We use a recently developed, full-field elasto-visco-plastic formulation based on fast Fourier transforms that accounts for the twinning shear transformation imposed by the twin lamella. The study is applied to Mg, Zr and Ti, since these HCP metals tend to deform by activation of different types of slip modes. The analysis shows that the local stress along the twin boundary are strongly controlled bymore » the relative orientation of the easiest deformation modes in the neighboring grain with respect to the twin lamella in the parent grain. A geometric expression that captures this parent-neighbor relationship is proposed and incorporated into a larger scale, mean-field visco-plastic self-consistent model to simulate the role of neighboring grain orientation on twin thickening. We demonstrate that the approach improves the prediction of twin area fraction distribution when compared with experimental observations.« less

  11. Modeling the effect of neighboring grains on twin growth in HCP polycrystals

    NASA Astrophysics Data System (ADS)

    Kumar, M. Arul; Beyerlein, I. J.; Lebensohn, R. A.; Tomé, C. N.

    2017-09-01

    In this paper, we study the dependence of neighboring grain orientation on the local stress state around a deformation twin in a hexagonal close packed (HCP) crystal and its effects on the resistance against twin thickening. We use a recently developed, full-field elasto-visco-plastic formulation based on fast Fourier transforms that account for the twinning shear transformation imposed by the twin lamella. The study is applied to Mg, Zr and Ti, since these HCP metals tend to deform by activation of different types of slip modes. The analysis shows that the local stress along the twin boundary are strongly controlled by the relative orientation of the easiest deformation modes in the neighboring grain with respect to the twin lamella in the parent grain. A geometric expression that captures this parent-neighbor relationship is proposed and incorporated into a larger scale, mean-field visco-plastic self-consistent model to simulate the role of neighboring grain orientation on twin thickening. We demonstrate that the approach improves the prediction of twin area fraction distribution when compared with experimental observations.

  12. Schottky-type grain boundaries in CCTO ceramics

    NASA Astrophysics Data System (ADS)

    Felix, A. A.; Orlandi, M. O.; Varela, J. A.

    2011-10-01

    In this work we studied electrical barriers existing at CaCu 3Ti 4O 12 (CCTO) ceramics using dc electrical measurements. CCTO pellets were produced by solid state reaction method and X-ray diffractograms showed which single phase polycrystalline samples were obtained. The samples were electrically characterized by dc and ac measurements as a function of temperature, and semiconductor theory was applied to analyze the barrier at grain boundaries. The ac results showed the sample's permittivity is almost constant ( 104) as function of temperature at low frequencies and it changes from 100 to 104 as the temperature increases at high frequencies. Using dc measurements as a function of temperature, the behavior of barriers was studied in detail. Comparison between Schottky and Poole-Frenkel models was performed, and results prove that CCTO barriers are more influenced by temperature than by electric field (Schottky barriers). Besides, the behavior of barrier width as function of temperature was also studied and experimental results confirm the theoretical assumptions.

  13. Development in corrosion resistance by microstructural refinement in Zr-16 SS 304 alloy using suction casting technique

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Das, N., E-mail: nirupamd@barc.gov.in; Sengupta, P.; Abraham, G.

    Highlights: • Grain refinement was made in Zr–16 wt.% SS alloy while prepared by suction casting process. • Distribution of Laves phase, e.g., Zr{sub 2}(Fe, Cr) was raised in suction cast (SC) Zr–16 wt.% SS. • Corrosion resistance was improved in SC alloy compared to that of arc-melt-cast alloy. • Grain refinement in SC alloy assisted for an increase in its corrosion resistance. - Abstract: Zirconium (Zr)-stainless steel (SS) hybrid alloys are being considered as baseline alloys for developing metallic-waste-form (MWF) with the motivation of disposing of Zr and SS base nuclear metallic wastes. Zr–16 wt.% SS, a MWF alloymore » optimized from previous studies, exhibit significant grain refinement and changes in phase assemblages (soft phase: Zr{sub 2}(Fe, Cr)/α-Zr vs. hard phase: Zr{sub 3}(Fe, Ni)) when prepared by suction casting (SC) technique in comparison to arc-cast-melt (AMC) route. Variation in Cr-distribution among different phases are found to be low in suction cast alloy, which along with grain refinement restricted Cr-depletion at the Zr{sub 2}(Fe, Cr)/Zr interfaces, prone to localized attack. Hence, SC alloy, compared to AMC alloy, showed lower current density, higher potential at the breakdown of passivity and higher corrosion potential during polarization experiments (carried out under possible geological repository environments, viz., pH 8, 5 and 1) indicating its superior corrosion resistance.« less

  14. Effects of solutes on dislocation nucleation from grain boundaries

    DOE PAGES

    Borovikov, Valery; Mendelev, Mikhail I.; King, Alexander H.

    2016-12-27

    When grain sizes are reduced to the nanoscale, grain boundaries (GB) become the dominant sources of the dislocations that enable plastic deformation. Here, we present the first molecular dynamics (MD) study of the effect of substitutional solutes on the dislocation nucleation process from GBs during uniaxial tensile deformation. A simple bi-crystal geometry is utilized in which the nucleation and propagation of dislocations away from a GB is the only active mechanism of plastic deformation. Solutes with atomic radii both larger and smaller than the solvent atomic radius were considered. Although the segregation sites are different for the two cases, bothmore » produce increases in the stress required to nucleate a dislocation. MD simulations at room temperature revealed that this increase in the nucleation stress is associated with changes of the GB structure at the emission site caused by dislocation emission, leading to increases in the heats of segregation of the solute atoms, which cannot diffuse to lower-energy sites on the timescale of the nucleation event. These results contribute directly to understanding the strength of nanocrystalline materials, and suggest suitable directions for nanocrystalline alloy design leading toward structural applications.« less

  15. Effect of LPSO and SFs on microstructure evolution and mechanical properties of Mg-Gd-Y-Zn-Zr alloy

    NASA Astrophysics Data System (ADS)

    Xu, Chao; Nakata, Taiki; Qiao, Xiaoguang; Zheng, Mingyi; Wu, Kun; Kamado, Shigeharu

    2017-01-01

    High performance Mg-8.2Gd-3.8Y-1.0Zn-0.4Zr alloy with high strength and excellent ductility has been successfully developed by hot extrusion. The effect of plate-shaped long period stacking ordered (LPSO) phases and solute-segregated stacking faults (SFs) on the dynamically recrystallization (DRX) behavior was analyzed. The plate-shaped LPSO phases stimulate the DRX by particle stimulated nucleation mechanism, leading to higher DRX ratio and weaker basal texture. While for the alloy with dense fine SFs inside the original grains, discontinuous DRX initially occurs at the original grain boundaries, and the DRX is obviously restricted. Consequently, alloy containing dense SFs exhibits higher strength but lower ductility compared with alloy with plated-shaped LPSO phases.

  16. Effect of LPSO and SFs on microstructure evolution and mechanical properties of Mg-Gd-Y-Zn-Zr alloy

    PubMed Central

    Xu, Chao; Nakata, Taiki; Qiao, Xiaoguang; Zheng, Mingyi; Wu, Kun; Kamado, Shigeharu

    2017-01-01

    High performance Mg-8.2Gd-3.8Y-1.0Zn-0.4Zr alloy with high strength and excellent ductility has been successfully developed by hot extrusion. The effect of plate-shaped long period stacking ordered (LPSO) phases and solute-segregated stacking faults (SFs) on the dynamically recrystallization (DRX) behavior was analyzed. The plate-shaped LPSO phases stimulate the DRX by particle stimulated nucleation mechanism, leading to higher DRX ratio and weaker basal texture. While for the alloy with dense fine SFs inside the original grains, discontinuous DRX initially occurs at the original grain boundaries, and the DRX is obviously restricted. Consequently, alloy containing dense SFs exhibits higher strength but lower ductility compared with alloy with plated-shaped LPSO phases. PMID:28134297

  17. Diffusion of volatile organics through porous snow: impact of surface adsorption and grain boundaries

    NASA Astrophysics Data System (ADS)

    Bartels-Rausch, T.; Wren, S. N.; Schreiber, S.; Riche, F.; Schneebeli, M.; Ammann, M.

    2013-03-01

    Release of trace gases from surface snow on Earth drives atmospheric chemistry, especially in the polar regions. The gas-phase diffusion of methanol and of acetone through the interstitial air of snow was investigated in a well-controlled laboratory study in the temperature range of 223 to 263 K. The aim of this study was to evaluate how the structure of the snowpack, the interaction of the trace gases with the snow surface, and the grain boundaries influence the diffusion on timescales up to 1 h. The diffusive loss of these two volatile organics into packed snow samples was measured using a chemical ionization mass spectrometer. The structure of the snow was analyzed by means of X-ray computed micro-tomography. The observed diffusion profiles could be well described based on gas-phase diffusion and the known structure of the snow sample at temperatures ≥ 253 K. At colder temperatures surface interactions start to dominate the diffusive transport. Parameterizing these interactions in terms of adsorption to the solid ice surface, i.e. using temperature dependent air-ice partitioning coefficients, better described the observed diffusion profiles than the use of air-liquid partitioning coefficients. No changes in the diffusive fluxes were observed by increasing the number of grain boundaries in the snow sample by a factor of 7, indicating that for these volatile organic trace gases, uptake into grain boundaries does not play a role on the timescale of diffusion through porous surface snow. In conclusion, we have shown that the diffusivity can be predicted when the structure of the snowpack and the partitioning of the trace gas to solid ice is known.

  18. The role of dispersed particles in strengthening and fracture mechanisms in a Mo-ZrC alloy processed by mechanical alloying

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Takida, T.; Mabuchi, M.; Nakamura, M.

    2000-03-01

    The tensile properties of a ZrC particle-dispersed Mo, which was processed by spark plasma sintering with mechanically alloyed powder, were investigated at room temperature and at elevated temperatures of 1,170 to 1,970 K. The Mo-ZrC alloy showed much higher strength at room temperature than a fully recrystallized pure Mo. The high strength of Mo-ZrC is mainly attributed to a very small grain size (about 3 {micro}m). The main role of the ZrC particle is not to increase strength due to the particle-dislocation interaction, but to limit grain growth during sintering and to attain the very small grain size. The elongationmore » at room temperature of No-ZrC was much lower than that of pure Mo. This is probably related to the higher interstitial contents. However, Mo-ZrC showed a large elongation of 180 pct at 1,970 K and 6.7 x 10{sup {minus}4} s{sup {minus}1}. It was suggested that the ZrC particles stabilized the fine-grained microstructure yet provided no cavitation sites at 1,970 K; as a result, the large elongation was attained.« less

  19. A diffuse interface model of grain boundary faceting

    NASA Astrophysics Data System (ADS)

    Abdeljawad, Fadi; Medlin, Douglas; Zimmerman, Jonathan; Hattar, Khalid; Foiles, Stephen

    Incorporating anisotropy into thermodynamic treatments of interfaces dates back to over a century ago. For a given orientation of two abutting grains in a pure metal, depressions in the grain boundary (GB) energy may exist as a function of GB inclination, defined by the plane normal. Therefore, an initially flat GB may facet resulting in a hill-and-valley structure. Herein, we present a diffuse interface model of GB faceting that is capable of capturing anisotropic GB energies and mobilities, and accounting for the excess energy due to facet junctions and their non-local interactions. The hallmark of our approach is the ability to independently examine the role of each of the interface properties on the faceting behavior. As a demonstration, we consider the Σ 5 < 001 > tilt GB in iron, where faceting along the { 310 } and { 210 } planes was experimentally observed. Linear stability analysis and numerical examples highlight the role of junction energy and associated non-local interactions on the resulting facet length scales. On the whole, our modeling approach provides a general framework to examine the spatio-temporal evolution of highly anisotropic GBs in polycrystalline metals. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. DOE's National Nuclear Security Administration under Contract DE-AC04-94AL85000.

  20. Orientation influence on grain size-effects in ultrafine-grained magnesium

    DOE PAGES

    Fan, Haidong; Aubry, Sylvie; Arsenlis, A.; ...

    2014-11-08

    The mechanical behavior of ultrafine-grained magnesium was studied by discrete dislocation dynamics (DDD) simulations. Our results show basal slip yields a strong size effect, while prismatic and pyramidal slips produce a weak one. We developed a new size-strength model that considers dislocation transmission across grain boundaries. Good agreement between this model, current DDD simulations and previous experiments is observed. These results reveal that the grain size effect depends on 3 factors: Peierls stress, dislocation source strength and grain boundary strength.

  1. Creep deformation of grain boundary in a highly crystalline SiC fibre.

    PubMed

    Shibayama, Tamaki; Yoshida, Yutaka; Yano, Yasuhide; Takahashi, Heishichiro

    2003-01-01

    Silicon carbide (SiC) matrix composites reinforced by SiC fibres (SiC/SiC composites) are currently being considered as alternative materials in high Ni alloys for high-temperature applications, such as aerospace components, gas-turbine energy-conversion systems and nuclear fusion reactors, because of their high specific strength and fracture toughness at elevated temperatures compared with monolithic SiC ceramics. It is important to evaluate the creep properties of SiC fibres under tensile loading in order to determine their usefulness as structural components. However, it would be hard to evaluate creep properties by monoaxial tensile properties when we have little knowledge on the microstructure of crept specimens, especially at the grain boundary. Recently, a simple fibre bend stress relaxation (BSR) test was introduced by Morscher and DiCarlo to address this problem. Interpretation of the fracture mechanism at the grain boundary is also essential to allow improvement of the mechanical properties. In this paper, effects of stress applied by BSR test on microstructural evolution in advanced SiC fibres, such as Tyranno-SA including small amounts of Al, are described and discussed along with the results of microstructure analysis on an atomic scale by using advanced microscopy.

  2. Creep crack growth by grain boundary cavitation under monotonic and cyclic loading

    NASA Astrophysics Data System (ADS)

    Wen, Jian-Feng; Srivastava, Ankit; Benzerga, Amine; Tu, Shan-Tung; Needleman, Alan

    2017-11-01

    Plane strain finite deformation finite element calculations of mode I crack growth under small scale creep conditions are carried out. Attention is confined to isothermal conditions and two time histories of the applied stress intensity factor: (i) a monononic increase to a plateau value subsequently held fixed; and (ii) a cyclic time variation. The crack growth calculations are based on a micromechanics constitutive relation that couples creep deformation and damage due to grain boundary cavitation. Grain boundary cavitation, with cavity growth due to both creep and diffusion, is taken as the sole failure mechanism contributing to crack growth. The influence on the crack growth rate of loading history parameters, such as the magnitude of the applied stress intensity factor, the ratio of the applied minimum to maximum stress intensity factors, the loading rate, the hold time and the cyclic loading frequency, are explored. The crack growth rate under cyclic loading conditions is found to be greater than under monotonic creep loading with the plateau applied stress intensity factor equal to its maximum value under cyclic loading conditions. Several features of the crack growth behavior observed in creep-fatigue tests naturally emerge, for example, a Paris law type relation is obtained for cyclic loading.

  3. The contribution of grain boundary and defects to the resistivity in the ferromagnetic state of polycrystalline manganites

    NASA Astrophysics Data System (ADS)

    Sagdeo, P. R.; Anwar, Shahid; Lalla, N. P.; Patil, S. I.

    2006-11-01

    In the present study we report the precise resistivity measurements for the polycrystalline bulk sample as well as highly oriented thin-films of La 0.8Ca 0.2MnO 3. The poly crystalline sample was prepared by standard solid-state reaction route and the oriented thin film was prepared by pulsed laser deposition (PLD). The phase purity of these samples was confirmed by X-ray diffraction and the back-scattered electron imaging using scanning electron microscopy (SEM). The oxygen stoichiometry analysis was done by iodimetry titration. The resistivities of these samples were carried out with four-probe resistivity measurement setup. The observed temperature dependence of resistivity data for both the samples was fitted using the polaron model. We have found that polaronic model fits well with the experimental data of both polycrystalline and single crystal samples. A new phenomenological model is proposed and used to estimate contribution to the resistivity due to grain boundary in the ferromagnetic state of polycrystalline manganites and it has been shown that the scattering of electrons from the grain boundary (grain surface) is a function of temperature and controlled by the effective grain resistance at that temperature.

  4. Electrical characterization of Mn doped-(Ba{sub 0.3}Sr{sub 0.7})Mn{sub x}(Ti{sub 0.9}Zr{sub 0.1}){sub 1-x}O{sub 3} ceramics

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Mahmood, A.; Materials Research Laboratory, Institute of Physics & Electronics, University of Peshawar, 25120; Department of Engineering Materials, University of Sheffield, Sheffield S1 3JD

    2015-12-15

    Highlights: • Solid state processing of the (Ba{sub 0.3}Sr{sub 0.7})Mn{sub x}(Ti{sub 0.9}Zr{sub 0.1}){sub 1−x}O{sub 3} ceramics. • Mn incorporated on the Ti-site into the host lattice of (Ba{sub 0.3}Sr{sub 0.7})Mn{sub x}(Ti{sub 0.9}Zr{sub 0.1}){sub 1−x}O{sub 3}. • NTCR behavior was observed in the sintered samples. - Abstract: (Ba{sub 0.3}Sr{sub 0.7})Mn{sub x}(Ti{sub 0.9}Zr{sub 0.1}){sub 1-x}O{sub 3} (x = 0.00, 0.013, 0.015 and 0.05) ceramics were prepared by solid state sintering route at the 1500 °C for 6 h in air. Effect of Mn substitution on the structure of Ba{sub 0.3}Sr{sub 0.7}(Ti0{sub .9}Zr{sub 0.1}){sub 1−x}O{sub 3} perovskite was investigated systematically. Dielectric and impedancemore » spectroscopic studies were conducted to understand the electronic microstructure of the Ba{sub 0.3}Sr{sub 0.7}(Ti0{sub .9}Zr{sub 0.1}){sub 1−x}O{sub 3} ceramics. Sample with x = 0.05 showed the highest dielectric constant (ϵ{sub r} = 1826) and low dielectric loss (tanδ = 0.001) at 10 kHz, around the room temperature, while the sample with x = 0.00 showed good microwave (MW) dielectric properties (Qf{sub o} = 838 and ϵ{sub r} = 550). The impedance spectroscopic analysis confirmed the electrical homogeneity of the samples with x = 0.013, 0.015 and 0.05, where grain boundaries dominated the conduction mechanism. Similarly, the sample with x = 0.00 was found to possess both grain boundary and bulk resistive contributions.« less

  5. Relationship of Grain Boundary Structure and Mechanical Properties of Inconel 690

    DTIC Science & Technology

    2009-05-08

    left. (A) 4 of 6 indentation rows showed an increased hardness near the grain boundary relative to the bulk region of ~13.8% (4.43 GPa to 5.04 GPa...Chapter 4 . A discussion of the experimental procedure follows in Chapter 5. Finally, in Chapters 6 and 7, the results and corresponding conclusions... 4 5 6 0 2000 4000 6000 8000 10000 12000 Indentation Depth (nm) H ar dn es s (G Pa ) Figure 5.8 – Hardness as a function of indentation depth

  6. Effect of grain boundary on the field-effect mobility of microrod single crystal organic transistors.

    PubMed

    Kim, Jaekyun; Kang, Jingu; Cho, Sangho; Yoo, Byungwook; Kim, Yong-Hoon; Park, Sung Kyu

    2014-11-01

    High-performance microrod single crystal organic transistors based on a p-type 2,7-dioctyl[1]benzothieno[3,2-b][1]benzothiophene (C8-BTBT) semiconductor are fabricated and the effects of grain boundaries on the carrier transport have been investigated. The spin-coating of C8-BTBT and subsequent solvent vapor annealing process enabled the formation of organic single crystals with high aspect ratio in the range of 10 - 20. It was found that the organic field-effect transistors (OFETs) based on these single crystals yield a field-effect mobility and an on/off current ratio of 8.04 cm2/Vs and > 10(5), respectively. However, single crystal OFETs with a kink, in which two single crystals are fused together, exhibited a noticeable drop of field-effect mobility, and we claim that this phenomenon results from the carrier scattering at the grain boundary.

  7. Grain boundary diffusion behaviors in hot-deformed Nd2Fe14B magnets by PrNd-Cu low eutectic alloys

    NASA Astrophysics Data System (ADS)

    Tang, Xu; Chen, Renjie; Li, Ming; Jin, Chaoxiang; Yin, Wenzong; Lee, Don; Yan, Aru

    2018-01-01

    High coercivity of hot-deformed Nd2Fe14B magnets was obtained by grain boundary diffusion. Comparable squareness and similar magnetic properties for samples diffusing from side and pole surfaces show little discrepancies if quantities of the infiltrated PrNd-Cu low eutectic alloys is enough to obtain sufficient diffusion. However, the microstructures and higher characteristic peak ratios show preferable orientation of grains near surfaces of the sample diffused from side surfaces than that from pole surfaces. Amorphous Nd-rich phases and crystal Fe-rich phases were both observed in the diffused magnets. The enhancement of coercivity is considered to be resulted from grain boundary optimization and magnetic isolation which is caused by the thickened nonmagnetic intergranular phases.

  8. Structure, electronic properties, and oxygen incorporation/diffusion characteristics of the Σ 5 TiN(310)[001] tilt grain boundary

    NASA Astrophysics Data System (ADS)

    McKenna, Keith P.

    2018-02-01

    First principles calculations are employed to investigate the structure, electronic properties, and oxygen incorporation/diffusion characteristics of the Σ 5 TiN(310) tilt grain boundary with relevance to applications of polycrystalline TiN in microelectronics and protective coatings. We show that the grain boundary does not significantly modify electronic states near the Fermi energy but does induce an upward shift of up to 0.6 eV in a number of deeper occupied bands. We also show that oxygen is preferentially incorporated into the TiN grain boundary (GB) but must overcome relatively high activation energies for further diffusion. These predictions are consistent with the "stuffed barrier model" proposed to explain the good barrier characteristics of TiN. We also show that while the oxidizing power of TiN GBs is not sufficient to reduce HfO2 (a prototypical gate dielectric material), they can act as a scavenger for interstitial oxygen. Altogether, these results provide the much needed atomistic insights into the properties of a model GB in TiN and suggest a number of directions for future investigation.

  9. Molecular dynamics study of the interaction between nanoscale interstitial dislocation loops and grain boundaries in BCC iron

    NASA Astrophysics Data System (ADS)

    Gao, N.; Perez, D.; Lu, G. H.; Wang, Z. G.

    2018-01-01

    Atomic simulations are used to investigate the interaction between nanoscale interstitial dislocation loops and grain boundaries (GBs), the subsequent evolution of the GBs' structures, and the resulting impact on mechanical properties, in BCC iron. The interaction between loops and GBs - Σ 3 { 111 } and Σ 3 { 112 } - is affected by the angle (θ) between the Burgers vector and the normal to the GB plane, as well as by the distribution of free volume (FV) and stress. Loops can be totally absorbed by Σ 3 { 111 } boundaries, while the interaction with Σ 3 { 112 } boundaries is found to change the Burgers vector and habit plane after absorption, but to otherwise leave the loop intact, resulting in selective absorption. When θ =90o , no absorption occurs in Σ 3 { 112 } . The stress accumulation induced by the absorption affects the local mechanical properties of GBs. In nanocrystalline iron sample, a similar phenomenon is also observed, resulting in rearrangement of GBs and grain growth.

  10. Investigation of ZrO/sub 2//mullite solid solution by energy dispersive X-ray spectroscopy and electron diffraction

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Dinger, T.R.; Krishnam, K.M.; Moya, J.S.

    1984-10-01

    A mullite/15 vol.%ZrO/sub 2/ composite was analyzed using the techniques of microdiffraction and energy dispersive X-ray spectroscopy (EDXS). The EDXS results indicate that there is a significantly high solid solubility of mullite in zirconia and zirconia in mullite; microdiffraction results suggest that ordering occurs in the ZrO/sub 2/(ss) phase based on the presence of forbidden reflections for the P 2/sub 1//c space group of monoclinic zirconia. The presence of a secondary phase at the grain boundaries, either amorphous or crystalline, has not been generally detected throughout the bulk. The results provide experimental evidence for the hypothesis of Moya and Osendimore » that the increased toughness and flexural strength of these composites are related to solid solution effects rather than to transformation or microcrack toughening mechanisms.« less

  11. Slip, twinning, and fracture at a grain boundary in the L1/sub 2/ ordered structure: A. sigma. = 9 tilt boundary

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Yoo, M.H.; King, A.H.

    The role of interaction between slip dislocations and a ..sigma.. = 9 tilt boundary in localized microplastic deformation, cleavage, or intergranular fracture in the L1/sub 2/ ordered structure has been analyzed by using the anisotropic elasticity theory of dislocations and fracture. Screw superpartials cross slip easily at the boundary onto the (11-bar1) and the (001) planes at low and high temperatures, respectively. Transmission of primary slip dislocations onto the conjugate slip system occurs with a certain degree of difficulty, which is eased by localized disordering. When the transmission is impeded, cleavage fracture on the (1-bar11) plane is predicted to occur,more » not intergranular fracture, unless a symmetric double pileup occurs simultaneously. Absorption (or emission) of superpartials occurs only when the boundary region is disordered. Slip initiation from pre-existing sources near the boundary can occur under the local stress concentration. Implications of the present result on the inherent brittleness of grain boundaries in Ni/sub 3/ Al and its improvement by boron segregation are discussed.« less

  12. Electromigration-induced void grain-boundary interactions: The mean time to failure for copper interconnects with bamboo and near-bamboo structures

    NASA Astrophysics Data System (ADS)

    Ogurtani, Tarik Omer; Oren, Ersin Emre

    2004-12-01

    A well-posed moving boundary-value problem, describing the dynamics of curved interfaces and surfaces associated with voids and/or cracks that are interacting with grain boundaries, is obtained. Extensive computer simulations are performed for void configuration evolution during intergranular motion, under the actions of capillary and electromigration forces in thin-film metallic interconnects with bamboo structures. The analysis of experimental data, utilizing the mean time to failure formulas derived in this paper, gives consistent values for the interface diffusion coefficients and enthalpies of voids. 5.85×10-5exp(-0.95eV/kT)m2s-1 is the value obtained for voids that form in the interior of the copper interconnects avoiding any surface contamination. 1.80×10-4exp(-1.20eV/kT)m2s-1 is obtained for those voids that nucleate either at triple junctions or at the grain-boundary technical surface intersections (grain-boundary groove), where the chemical impurities such as Si, O, S, and even C are segregated during the metallization and annealing processes and may act as trap centers for hopping vacancies.

  13. Disorder-induced transition from grain boundary to bulk dominated ionic diffusion in pyrochlores

    DOE PAGES

    Perriot, Romain; Dholabhai, Pratik P.; Uberuaga, Blas P.

    2017-05-04

    In this paper, we use molecular dynamics simulations to investigate the role of grain boundaries (GBs) on ionic diffusion in pyrochlores, as a function of the GB type, chemistry of the compound, and level of cation disorder. We observe that the presence of GBs promotes oxygen transport in ordered and low-disordered systems, as the GBs are found to have a higher concentration of mobile carriers with higher mobilities than in the bulk. Thus, in ordered samples, the ionic diffusion is 2D, localized along the grain boundary. When cation disorder is introduced, bulk carriers begin to contribute to the overall diffusion,more » while the GB contribution is only slightly enhanced. In highly disordered samples, the diffusive behavior at the GBs is bulk-like, and the two contributions (bulk vs. GB) can no longer be distinguished. There is thus a transition from 2D/GB dominated oxygen diffusivity to 3D/bulk dominated diffusivity versus disorder in pyrochlores. Finally, these results provide new insights into the possibility of using internal interfaces to enhance ionic conductivity in nanostructured complex oxides.« less

  14. Mechanisms of devitrification of grain boundary glassy phases in Si3N4 materials

    NASA Technical Reports Server (NTRS)

    Hench, L. L.

    1982-01-01

    Changes in the grain boundary (g.b.) phases of Si3N4 are analyzed, the effects of composition and thermal history on devitrification of the g.b. phases are determined, devitrification of the g.b. phases of Si3N are related to mechanical behavior and oxidation sensitivity of the material. The phase relationships that occur within the grain boundaries of Si3N4 containing various densification aids are reviewed. Comparisons of the effects of MgO, Y2O3, CeO2, and Y2O3 + AL2O3 are made in terms of the phase equilibria of the Si3N4 + SiO2 + additive compositional system. Two new equilibrium phase diagrams for the Si3N4-SiO2 and Y2O3 and Si3N4-SiO2-Ce2O3 systems are preented. The effects of Y2O3 vs CeO2 densification aids on the fracture surfaces of Si3N4 are compared. Auger electron spectroscopy shows that both oxides are concentrated within the fracture surface. Scanning electron microscopy shows evidence that Si3N4 with CeO2 formed an intergranular structure of fine grained oxynitride reaction products, as predicted by phase quilibria, whereas the Y2O3 containing sample shows evidence of an intergranular glassy phase.

  15. The cause of ‘weak-link’ grain boundary behaviour in polycrystalline Bi2Sr2CaCu2O8 and Bi2Sr2Ca2Cu3O10 superconductors

    NASA Astrophysics Data System (ADS)

    Wang, Guanmei; Raine, Mark J.; Hampshire, Damian P.

    2018-02-01

    The detrimental effects of grain boundaries have long been considered responsible for the low critical current densities ({J}{{c}}) in high temperature superconductors. In this paper, we apply the quantitative approach used to identify the cause of the ‘weak-link’ grain boundary behaviour in YBa2Cu3O7 (Wang et al 2017 Supercond. Sci Technol. 30 104001), to the Bi2Sr2CaCu2O8 and Bi2Sr2Ca2Cu3O10 materials that we have fabricated. Magnetic and transport measurements are used to characterise the grain and grain boundary properties of micro- and nanocrystalline materials. Magnetisation measurements on all nanocrystalline materials show non-Bean-like behaviour and are consistent with surface pinning. Bi2Sr2CaCu2O8: our microcrystalline material has very low grain boundary resistivity ({ρ }{{GB}}), which is similar to that of the grains ({ρ }{{G}}) such that {ρ }{{GB}}≈ {ρ }{{G}}=2× {10}-5 {{Ω }}{{m}} (assuming a grain boundary thickness (d) of 1 nm) equivalent to an areal resistivity of {ρ }{{G}}=2× {10}-14 {{{Ω }}{{m}}}2. The transport {J}{{c}} values are consistent with well-connected grains and very weak grain boundary pinning. However, unlike low temperature superconductors (LTS) in which decreasing grain size increases the pinning along the grain boundary channels, any increase in pinning produced by making the grains in our Bi2Sr2CaCu2O8 materials nanocrystalline was completely offset by a decrease in the depairing current density of the grain boundaries caused by their high resistivity. We suggest a different approach to increasing {J}{{c}} from that used in LTS materials, namely incorporating additional strong grain and grain boundary pinning sites in microcrystalline materials to produce high {J}{{c}} values. Bi2Sr2Ca2Cu3O10: both our micro- and nanocrystalline samples have {ρ }{{GB}}/{ρ }{{G}} of at least 103. This causes strong suppression of {J}{{c}} across the grain boundaries, which explains the low transport {J}{{c}} values we find

  16. Charging effect at grain boundaries of MoS2

    NASA Astrophysics Data System (ADS)

    Yan, Chenhui; Dong, Xi; Li, Connie H.; Li, Lian

    2018-05-01

    Grain boundaries (GBs) are inherent extended defects in chemical vapor deposited (CVD) transition metal dichalcogenide (TMD) films. Characterization of the atomic structure and electronic properties of these GBs is crucial for understanding and controlling the properties of TMDs via defect engineering. Here, we report the atomic and electronic structure of GBs in CVD grown MoS2 on epitaxial graphene/SiC(0001). Using scanning tunneling microscopy/spectroscopy, we find that GBs mostly consist of arrays of dislocation cores, where the presence of mid-gap states shifts both conduction and valence band edges by up to 1 eV. Our findings demonstrate the first charging effect near GBs in CVD grown MoS2, providing insights into the significant impact GBs can have on materials properties.

  17. The effect of water on recrystallization behavior and grain boundary morphology in calcite observations of natural marble mylonites

    NASA Astrophysics Data System (ADS)

    Schenk, Oliver; Urai, Janos L.; Evans, Brian

    2005-10-01

    Fluids are inferred to play a major role in the deformation and recrystallization of many minerals (e.g. quartz, olivine, halite, feldspar). In this study, we sought to identify the effect of fluids on grain boundary morphology and recrystallization processes in marble mylonites during shear zone evolution. We compared the chemistry, microstructure and mesostructure of calcite marble mylonites from the Schneeberg Complex, Southern Tyrole, Italy, to that from the Naxos Metamorphic Core Complex, Greece. These two areas were selected for comparison because they have similar lithology and resemble each other in chemical composition. In addition, calcite-dolomite geothermometry indicates similar temperatures for shear zone formation: 279±25 °C (Schneeberg Complex) and 271±15 °C (Naxos high-grade core). However, the two settings are different in the nature of the fluids present during the shear zone evolution. In the Schneeberg mylonites, both the alteration of minerals during retrograde metamorphism in the neighboring micaschists and the existence of veins suggest that aqueous fluids were present during mylonitization. The absence of these features in the Naxos samples indicates that aqueous fluids were not as prevalent during deformation. This conclusion is also supported by the stable isotope signature. Observations of broken and planar surfaces using optical and scanning electron microscopes did not indicate major differences between the two mylonites: grain boundaries in both settings display pores with shapes controlled by crystallography, and have pore morphologies that are similar to observations from crack and grain-boundary healing experiments. Grain size reduction was predominantly the result of subgrain rotation recrystallization. However, the coarse grains inside the wet protomylonites (Schneeberg) are characterized by intracrystalline shear zones.

  18. The helium effect at grain boundaries in Fe-Cr alloys: A first-principles study

    NASA Astrophysics Data System (ADS)

    Zemła, M. R.; Wróbel, J. S.; Wejrzanowski, T.; Nguyen-Manh, D.; Kurzydłowski, K. J.

    2017-02-01

    Helium is produced in the structural materials in nuclear power plants by nuclear transmutation following neutron irradiation. Since the solubility of helium in all metals is extremely low, helium tends to be trapped at defects such as vacancies, dislocations and grain boundaries, which cause material embrittlement. Density functional theory (DFT) calculations were performed in order to investigate the helium effect at grain boundaries (GBs) in iron-chromium alloys. Both cohesive energy and magnetic properties at symmetric Σ3(1 1 1) and Σ5(2 1 0) tilt Fe GBs are studied in the presence of Cr and He atoms. It is found that the presence of Cr atoms increases cohesive energy, at different He concentrations, and strongly influences magnetic properties at the GBs. The effect of the segregation energy of helium atom as a function of the different positions of Cr atoms located inside/outside a GB has been considered. Results of the present first-principles study enable one to clarify the role of Cr in understanding the helium effect in Fe-Cr-based alloys.

  19. Effect of retrogression duration on the grain boundary microstructure and microchemistry of AA7010

    NASA Astrophysics Data System (ADS)

    Nandana, M. S.; Bhat, K. Udaya; Manjunatha, C. M.

    2018-04-01

    The paper presents the microstructural characterization of the aluminium alloy 7010 in retrogression and re- ageing (RRA) condition by using Transmission Electron Microscope (TEM). The grain boundary microstructure is analyzed with the focus on variation of GBP's (grain boundary precipitate) size and PFZ (precipitate free zone) size during retrogression performed at 200 °C for duration of 10-60 min. The microchemistry of the GBP's is analyzed by using TEM-EDS (Energy Dispersive X-ray spectroscopy). The results reveal the coarsening of discrete GBP's along with enrichment of the Cu in them. The average size of the GBP's in RRA treated sample vary from 30 nm during 10 min of retrogression to 59 nm at 60 min of retrogression. The PFZ size varied from 35 nm to 51 nm for 10 min and 60 min of retrogression time, respectively. The Cu content of the GBP's increased from 3.54 wt% for 10 min of retrogression to 5.27 wt% for 60 min of retrogression and re-aged sample.

  20. Effect of symmetrical and asymmetrical tilt grain boundaries on radiation-induced defects in zirconium

    NASA Astrophysics Data System (ADS)

    Singh, Divya; Parashar, Avinash

    2018-07-01

    In this article, molecular-dynamics-based simulations were used to study the effect of grain boundaries (GBs) on the formation and spatial distribution of radiation-induced point defects. In order to perform this study, two sets of symmetrical and asymmetrical tilt grain boundaries were constructed along [0 0 0 1] and [0   ‑1 1 0] as the tilt axis, respectively. Vacancy, interstitial and Frenkel pair formation energies were estimated as a function of the distance from the GB core for both symmetrical as well as asymmetrical tilt GBs. The trend obtained between GB energies and point defect formation energies helps explain the biased absorption of interstitials over vacancies in most cases, as well as the equal absorption of both kinds of point defects in a few of them. It has already been reported from the experimental work that [0 0 0 1] GB structures closely resemble the polycrystalline texture of hcp materials, which motivates us to study the effect of irradiation on these GBs.

  1. Influence of free carbon on the characteristics of ZrC and deposition of near-stoichiometric ZrC in TRISO coated particle fuel

    NASA Astrophysics Data System (ADS)

    Kim, Daejong; Ko, Myeong Jin; Park, Ji Yeon; Cho, Moon Sung; Kim, Weon-Ju

    2014-08-01

    Advanced TRISO coated particles with a ZrC coating layer as a main pressure boundary were fabricated by a fluidized-bed chemical vapor deposition (FBCVD) method using a chloride process. Experiments were performed to determine the effect of codeposition of graphitic carbon on the hardness and obtain the stoichiometric ZrC phase. The ZrC coating layer was composed of a mixture of ZrC and graphitic carbon phases at a low ZrCl4/CH4 ratio. A near-stoichiometric ZrC without the free carbon can be obtained by employing an impeller-driven ZrCl4 vaporizer. The codeposition of the graphitic carbon significantly lowered the hardness of ZrC while increasing the fraction of the carbon. The hardness reached its maximum when ZrC was in a slight carbon deficit without free carbon. As the graphitic carbon increased up to 12 vol%, the hardness was reduced by approximately 50% compared to the near-stoichiometric ZrC.

  2. Effects of Zr on microstructure and mechanical properties of Al-Cu base ribbons spun by planar flow casting

    NASA Astrophysics Data System (ADS)

    Lee, S. M.; Hong, C. P.

    1998-04-01

    The effects of the Zr addition on the solidification behavior and mechanical properties of the AI-Cu alloy ribbon have been investigated. Zr addition reduced the average grain size of the ribbon at the wheel-side surface, and promoted the microstructural transition into cellular/dendritic structure. Another noteworthy effect of Zr was the homogenization of the microstructure. The addition of Zr up to 0.5 wt.% in the /U-4.3 wt.% Cu ribbon resulted in a considerable increase in hardness at both the wheel-side and the air-side surfaces. The yield strength increased with the addition of Zr due to the grain refincment and more homogeneous distribution of ZrAI, particles. despite no noticeable improvement of the ductility.

  3. Self-organized pseudo-graphene on grain boundaries in topological band insulators

    NASA Astrophysics Data System (ADS)

    Slager, Robert-Jan; Juričić, Vladimir; Lahtinen, Ville; Zaanen, Jan

    2016-06-01

    Semimetals are characterized by nodal band structures that give rise to exotic electronic properties. The stability of Dirac semimetals, such as graphene in two spatial dimensions, requires the presence of lattice symmetries, while akin to the surface states of topological band insulators, Weyl semimetals in three spatial dimensions are protected by band topology. Here we show that in the bulk of topological band insulators, self-organized topologically protected semimetals can emerge along a grain boundary, a ubiquitous extended lattice defect in any crystalline material. In addition to experimentally accessible electronic transport measurements, these states exhibit a valley anomaly in two dimensions influencing edge spin transport, whereas in three dimensions they appear as graphenelike states that may exhibit an odd-integer quantum Hall effect. The general mechanism underlying these semimetals—the hybridization of spinon modes bound to the grain boundary—suggests that topological semimetals can emerge in any topological material where lattice dislocations bind localized topological modes.

  4. Isotopic Composition of Molybdenum and Barium in Single Presolar Silicon Carbide Grains of Type A+B

    NASA Technical Reports Server (NTRS)

    Savina, M. R.; Tripa, C. E.; Pellin, M. J.; Davis, A. M.; Clayton, R. N.; Lewis, R. S.; Amari, S.

    2003-01-01

    Presolar SiC grains fall into several groups based on C, N, and Si isotopic compositions. Approximately 93% are defined as mainstream, having 10 less than C-12/C-13 less than 100 and N-14/N-15 ranging from 50 to 20,000. A number of studies have shown that the most likely sources of mainstream grains are low mass asymptotic giant branch stars. Models of nucleosynthesis in AGB stars reproduce the s-process enhancements seen in the heavy elements in mainstream SiC grains. Among the less common grains, A+B grains, which comprise approximately 3-4% of presolar SiC, are perhaps the least well understood. Recent studies by Amari et al. show that A+B grains can be divided into at least 4 groups based on their trace element concentration patterns. Of 20 grains studied, 7 showed trace element patterns consistent with condensation from a gas of solar system composition, while the rest had varying degrees of process enhancements. Our previous measurements on 3 A+B grains showed Mo of solar isotopic composition, but Zr with a strong enhancement in 96Zr, which is an r-process isotope but can be made in an sprocess if the neutron density is high enough to bridge the unstable Zr-95 (T(sub 1/2)= 64 d). The observation of Mo with solar system isotopic composition in the same grains is puzzling however. Meyer et al. have recently shown that a neutron burst mechanism can produce a high Zr-96/Zr-94 without enhancing Mo-100, however this model leads to enhancements in Mo-95 and Mo-97 not observed in A+B grains. We report here results of Mo measurements on 7 additional A+B grains, and Ba measurements on 2 A+B grains, and compare these to the previous studies.

  5. Quantitative evaluation of spatial scale of carrier trapping at grain boundary by GHz-microwave dielectric loss spectroscopy

    NASA Astrophysics Data System (ADS)

    Choi, W.; Tsutsui, Y.; Miyakai, T.; Sakurai, T.; Seki, S.

    2017-11-01

    Charge carrier mobility is an important primary parameter for the electronic conductive materials, and the intrinsic limit of the mobility has been hardly access by conventional direct-current evaluation methods. In the present study, intra-grain hole mobility of pentacene thin films was estimated quantitatively using microwave-based dielectric loss spectroscopy (time-resolved microwave conductivity measurement) in alternating current mode of charge carrier local motion. Metal-insulator-semiconductor devices were prepared with different insulating polymers or substrate temperature upon vacuum deposition of the pentacene layer, which afforded totally four different grain-size conditions of pentacene layers. Under the condition where the local motion was determined by interfacial traps at the pentacene grain boundaries (grain-grain interfaces), the observed hole mobilities were plotted against the grain sizes, giving an excellent correlation fit successfully by a parabolic function representative of the boarder length. Consequently, the intra-grain mobility and trap-release time of holes were estimated as 15 cm2 V-1 s-1 and 9.4 ps.

  6. Strain-Annealing Based Grain Boundary Engineering to Evaluate its Sole Implication on Intergranular Corrosion in Extra-Low Carbon Type 304L Austenitic Stainless Steel

    NASA Astrophysics Data System (ADS)

    Pradhan, S. K.; Bhuyan, P.; Kaithwas, C.; Mandal, Sumantra

    2018-05-01

    Strain-annealing based thermo-mechanical processing has been performed to promote grain boundary engineering (GBE) in an extra-low carbon type austenitic stainless steel without altering the grain size and residual strain to evaluate its sole influence on intergranular corrosion. Single-step processing comprising low pre-strain ( 5 and 10 pct) followed by annealing at 1273 K for 1 hour have resulted in a large fraction of Σ3 n boundaries and significant disruption in random high-angle grain boundaries (RHAGBs) connectivity. This is due to the occurrence of prolific multiple twinning in these specimens as confirmed by their large twin-related domain and twin-related grain size ratio. Among the iterative processing, the schedule comprising two cycles of 10 and 5 pct deformation followed by annealing at 1173 K for 1 hour has yielded the optimum GBE microstructure with the grain size and residual strain akin to the as-received condition. The specimens subjected to the higher number of iterations failed to realize GBE microstructures due to the occurrence of partial recrystallization. Owing to the optimum grain boundary character distribution, the GBE specimen has exhibited remarkable resistance against sensitization and intergranular corrosion as compared to the as-received condition. Furthermore, the lower depth of percolation in the GBE specimen is due to the significant disruption of RHAGBs connectivity as confirmed from its large twin-related domain and lower fractal dimension.

  7. Strain-Annealing Based Grain Boundary Engineering to Evaluate its Sole Implication on Intergranular Corrosion in Extra-Low Carbon Type 304L Austenitic Stainless Steel

    NASA Astrophysics Data System (ADS)

    Pradhan, S. K.; Bhuyan, P.; Kaithwas, C.; Mandal, Sumantra

    2018-07-01

    Strain-annealing based thermo-mechanical processing has been performed to promote grain boundary engineering (GBE) in an extra-low carbon type austenitic stainless steel without altering the grain size and residual strain to evaluate its sole influence on intergranular corrosion. Single-step processing comprising low pre-strain ( 5 and 10 pct) followed by annealing at 1273 K for 1 hour have resulted in a large fraction of Σ3 n boundaries and significant disruption in random high-angle grain boundaries (RHAGBs) connectivity. This is due to the occurrence of prolific multiple twinning in these specimens as confirmed by their large twin-related domain and twin-related grain size ratio. Among the iterative processing, the schedule comprising two cycles of 10 and 5 pct deformation followed by annealing at 1173 K for 1 hour has yielded the optimum GBE microstructure with the grain size and residual strain akin to the as-received condition. The specimens subjected to the higher number of iterations failed to realize GBE microstructures due to the occurrence of partial recrystallization. Owing to the optimum grain boundary character distribution, the GBE specimen has exhibited remarkable resistance against sensitization and intergranular corrosion as compared to the as-received condition. Furthermore, the lower depth of percolation in the GBE specimen is due to the significant disruption of RHAGBs connectivity as confirmed from its large twin-related domain and lower fractal dimension.

  8. The Strength-Grain Size Relationship in Ultrafine-Grained Metals

    NASA Astrophysics Data System (ADS)

    Balasubramanian, N.; Langdon, Terence G.

    2016-12-01

    Metals processed by severe plastic deformation (SPD) techniques, such as equal-channel angular pressing (ECAP) and high-pressure torsion (HPT), generally have submicrometer grain sizes. Consequently, they exhibit high strength as expected on the basis of the Hall-Petch (H-P) relationship. Examples of this behavior are discussed using experimental data for Ti, Al, and Ni. These materials typically have grain sizes greater than 50 nm where softening is not expected. An increase in strength is usually accompanied by a decrease in ductility. However, both high strength and high ductility may be achieved simultaneously by imposing high strain to obtain ultrafine-grain sizes and high fractions of high-angle grain boundaries. This facilitates grain boundary sliding, and an example is presented for a cast Al-7 pct Si alloy processed by HPT. In some materials, SPD may result in a weakening even with a very fine grain size, and this is due to microstructural changes during processing. Examples are presented for an Al-7034 alloy processed by ECAP and a Zn-22 pct Al alloy processed by HPT. In some SPD-processed materials, it is possible that grain boundary segregation and other features are present leading to higher strengths than predicted by the H-P relationship.

  9. Sample Preparation Techniques for Grain Boundary Characterization of Annealed TRISO-Coated Particles

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Dunzik-Gougar, M. L.; van Rooyen, I. J.; Hill, C. M.

    Crystallographic information about chemical vapor deposition layers of silicon carbide (SiC) is essential to understanding layer performance, especially when the layers are in non planar geometries, such as spherical. We performed electron Back Scatter Diffraction (EBSD) analysis of spherical SiC layers using a different approach to sample focus ion beam milling technique to avoid the negative impacts of traditional sample polishing and to address the need of very small samples of irradiated materials for analysis. Mechanical and chemical grinding and polishing of sample surfaces can introduce lattice strains and result in unequal removal of SiC and surrounding layers of differentmore » material due to the hardness differences of these materials. The nature of layer interfaces is thought to play a key role in performance of the SiC; therefore, analysis of representative samples at these interfacial areas is crucial. In work reported here, a focused ion beam (FIB) was employed in a novel manner to prepare a more representative sample for EBSD analysis from TRISO layers free of effects introduced by mechanical and chemical preparation methods. In addition, the difficulty of handling neutron irradiated microscopic samples such as those analyzed in this work has been simplified with pre tilted mounting stages. Our study showed that although the average grain size of samples may be similar, the grain boundary characteristics may differ significantly. It was also found that low angle grain boundaries, comprises 25% in the FIB-prepared sample vs only 1-2% in the polished sample measured in the same particle. From this study it was determined that results of FIB prepared sample will provide more repeatable results, as the role of sample preparation is eliminated.« less

  10. Sample Preparation Techniques for Grain Boundary Characterization of Annealed TRISO-Coated Particles

    DOE PAGES

    Dunzik-Gougar, M. L.; van Rooyen, I. J.; Hill, C. M.; ...

    2016-08-25

    Crystallographic information about chemical vapor deposition layers of silicon carbide (SiC) is essential to understanding layer performance, especially when the layers are in non planar geometries, such as spherical. We performed electron Back Scatter Diffraction (EBSD) analysis of spherical SiC layers using a different approach to sample focus ion beam milling technique to avoid the negative impacts of traditional sample polishing and to address the need of very small samples of irradiated materials for analysis. Mechanical and chemical grinding and polishing of sample surfaces can introduce lattice strains and result in unequal removal of SiC and surrounding layers of differentmore » material due to the hardness differences of these materials. The nature of layer interfaces is thought to play a key role in performance of the SiC; therefore, analysis of representative samples at these interfacial areas is crucial. In work reported here, a focused ion beam (FIB) was employed in a novel manner to prepare a more representative sample for EBSD analysis from TRISO layers free of effects introduced by mechanical and chemical preparation methods. In addition, the difficulty of handling neutron irradiated microscopic samples such as those analyzed in this work has been simplified with pre tilted mounting stages. Our study showed that although the average grain size of samples may be similar, the grain boundary characteristics may differ significantly. It was also found that low angle grain boundaries, comprises 25% in the FIB-prepared sample vs only 1-2% in the polished sample measured in the same particle. From this study it was determined that results of FIB prepared sample will provide more repeatable results, as the role of sample preparation is eliminated.« less

  11. Localization of ductile deformation in lithosphere and rocks: the role of grain boundary sliding

    NASA Astrophysics Data System (ADS)

    Dimanov, Alexandre; Rahanel, Jean; Bornert, Michel; Bourcier, Mathieu; Gaye, Ag; Heripre, Eva; Ludwig, Wolfgang

    2017-04-01

    Ductile strain of the lithosphere localizes in multi-scale shear zones, ranging from km to mm scales. The resulting mylonites/ultramylonites present microstructural signatures of several concomitant deformation mechanisms. Besides cataclastic features, crystal plasticity dominates in volume, but grain boundary sliding and diffusive/solution mass transport act along interfaces. Considering solely the inherited natural microstructures does not make clear the chronology of appearance and the interactions between these mechanisms. Therefore, inference of the overall mylonitic rheology seems illusory. We have therefore realized over the last decade a systematic rheological characterization of the high temperature flow of various synthetic anorthite - diopside mixtures. The data clearly suggest Newtonian type of rheology as best adapted to the materials representative of the lower crust mylonites. However, the post mortem microstructures undoubtedly evidenced the coexistence of both crystal plasticity and grain boundary sliding processes. Yet, the specific roles of each mechanism in the localization process remained unclear. In order to clarify these aspects we realized a multi-scale micromechanical in situ investigation of the ductile deformation of synthetic rock-salt. The mechanical tests were combined with in-situ optical microscopy, scanning electron microscopy and X-ray tomography (MCT). Digital image correlation (DIC) techniques allowed for measurements and characterization of the multi-scale organization of 2D and 3D full strain fields. Macroscopic and mesoscopic shear bands appear at the sample and microstructure scales, respectively. DIC evidenced the development of discrete slip bands within individual grains, and hence of dominant crystal plasticity. Combination of DIC and EBSD allowed for identification of active slip systems. Conversely, DIC allowed for the identification and the precise quantification of minor activity (< 5% contribution) of grain boundary

  12. Structure and properties of ZrB2, ZrSiB and ZrAlSiB cathode materials and coatings obtained by their magnetron sputtering

    NASA Astrophysics Data System (ADS)

    Iatsyuk, I. V.; Lemesheva, M. V.; Kiryukhantsev-Korneev, Ph V.; Levashov, E. A.

    2018-04-01

    The ceramic ZrB2, ZrSiB, and ZrAlSiB cathodes were manufactured by means of self-propagating high-temperature synthesis (SHS). The parameters of SHS process including dependence of the combustion temperature and rate on the initial temperature of the reaction mixtures, as well as values of effective activation energy were estimated. Cathodes were subjected to the magnetron sputtering in the argon atmosphere. The structure and properties of cathodes and coatings were studied by means of X-ray diffraction, scanning electron microscopy, energy-dispersive and glow discharge optical emission spectroscopy. Bulk ceramic samples and coatings were characterised in terms of their hardness, elastic modulus, elastic recovery, density, and residual porosity. Results obtained shows that cathodes posses homogeneous structure with low porosity level in range 2-6% and hardness between 10 and 17 GPa. Coatings demonstrate dense defect-free structure and contain nanocrystallites of h-ZrB2 phase. The grain size and hardness decrease from 8 down to 2 nm and from 37 down to 16 GPa with the addition of the silicon and aluminum dopes.

  13. Grain size engineering for ferroelectric Hf{sub 0.5}Zr{sub 0.5}O{sub 2} films by an insertion of Al{sub 2}O{sub 3} interlayer

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Kim, Han Joon; Park, Min Hyuk; Kim, Yu Jin

    2014-11-10

    The degradation of ferroelectric (FE) properties of atomic layer deposited Hf{sub 0.5}Zr{sub 0.5}O{sub 2} films with increasing thickness was mitigated by inserting 1 nm-thick Al{sub 2}O{sub 3} interlayer at middle position of the thickness of the FE film. The large P{sub r} of 10 μC/cm{sup 2}, which is 11 times larger than that of single layer Hf{sub 0.5}Zr{sub 0.5}O{sub 2} film with equivalent thickness, was achieved from the films as thick as 40 nm. The Al{sub 2}O{sub 3} interlayer could interrupt the continual growth of Hf{sub 0.5}Zr{sub 0.5}O{sub 2} films, and the resulting decrease of grain size prevented the formation of non-ferroelectricmore » monoclinic phase. The Al{sub 2}O{sub 3} interlayer also largely decreased the leakage current of the Hf{sub 0.5}Zr{sub 0.5}O{sub 2} films.« less

  14. Intermetallic Growth and Interfacial Properties of the Grain Refiners in Al Alloys.

    PubMed

    Li, Chunmei; Cheng, Nanpu; Chen, Zhiqian; Xie, Zhongjing; Hui, Liangliang

    2018-04-20

    Al₃TM(TM = Ti, Zr, Hf, Sc) particles acting as effective grain refiners for Al alloys have been receiving extensive attention these days. In order to judge their nucleation behaviors, first-principles calculations are used to investigate their intermetallic and interfacial properties. Based on energy analysis, Al₃Zr and Al₃Sc are more suitable for use as grain refiners than the other two intermetallic compounds. Interfacial properties show that Al/Al₃TM(TM = Ti, Zr, Hf, Sc) interfaces in I-ter interfacial mode exhibit better interface wetting effects due to larger Griffith rupture work and a smaller interface energy. Among these, Al/Al₃Sc achieves the lowest interfacial energy, which shows that Sc atoms should get priority for occupying interfacial sites. Additionally, Sc-doped Al/Al₃(Zr, Sc) interfacial properties show that Sc can effectively improve the Al/Al₃(Zr, Sc) binding strength with the Al matrix. By combining the characteristics of interfaces with the properties of intermetallics, the core-shell structure with Al₃Zr-core or Al₃Zr(Sc1-1)-core encircled with an Sc-rich shell forms.

  15. Fundamental Studies of the Role of Grain Boundaries on Uniform Corrosion of Advanced Nuclear Reactor Materials

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Taheri, Mitra; Motta, Arthur; Marquis, Emmanuelle

    The main objective of this proposal is to develop fundamental understanding of the role of grain boundaries in stable oxide growth. To understand the process of oxide layer destabilization, it is necessary to observe the early stages of corrosion. During conventional studies in which a sample is exposed and examined after removal from the autoclave, the destabilization process will normally have already taken place, and is only examined post facto. To capture the instants of oxide destabilization, it is necessary to observe it in situ; however, significant questions always arise as to the influence of the corrosion geometry and conditionsmore » on the corrosion process. Thus, a combination of post facto examinations and in situ studies is proposed, which also combines state-of-the-art characterization techniques to derive a complete understanding of the destabilization process and the role of grain boundaries.« less

  16. The growth mechanism of grain boundary carbide in Alloy 690

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Li, Hui, E-mail: huili@shu.edu.cn; Institute of Materials, Shanghai University, Shanghai 200072; Xia, Shuang

    2013-07-15

    The growth mechanism of grain boundary M{sub 23}C{sub 6} carbides in nickel base Alloy 690 after aging at 715 °C was investigated by high resolution transmission electron microscopy. The grain boundary carbides have coherent orientation relationship with only one side of the matrix. The incoherent phase interface between M{sub 23}C{sub 6} and matrix was curved, and did not lie on any specific crystal plane. The M{sub 23}C{sub 6} carbide transforms from the matrix phase directly at the incoherent interface. The flat coherent phase interface generally lies on low index crystal planes, such as (011) and (111) planes. The M{sub 23}C{submore » 6} carbide transforms from a transition phase found at curved coherent phase interface. The transition phase has a complex hexagonal crystal structure, and has coherent orientation relationship with matrix and M{sub 23}C{sub 6}: (111){sub matrix}//(0001){sub transition}//(111){sub carbide}, <112{sup ¯}>{sub matrix}//<21{sup ¯}10>{sub transition}//<112{sup ¯}>{sub carbide}. The crystal lattice constants of transition phase are c{sub transition}=√(3)×a{sub matrix} and a{sub transition}=√(6)/2×a{sub matrix}. Based on the experimental results, the growth mechanism of M{sub 23}C{sub 6} and the formation mechanism of transition phase are discussed. - Highlights: • A transition phase was observed at the coherent interfaces of M{sub 23}C{sub 6} and matrix. • The transition phase has hexagonal structure, and is coherent with matrix and M{sub 23}C{sub 6}. • The M{sub 23}C{sub 6} transforms from the matrix directly at the incoherent phase interface.« less

  17. Experimental investigation of grain boundaries misorientations and nano twinning induced strengthening on addition of silicon carbide in pulse electrodeposited nickel tungsten composite coating

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Rahman, O.S. Asiq; Wasekar, Nitin P.; Sundararajan, G.

    Nanoindentation was performed on silicon carbide (SiC) reinforced pulse electrodeposited nickel-tungsten (Ni-W) composite coating. Addition of 5 vol.% of SiC in Ni-W coating increased the hardness from 10.31 ± 0.65 GPa to 14.32 ± 0.63 GPa and elastic modulus from 119.74 ± 3.15 GPa to 139.26 ± 2.09 GPa. Increased hardness and elastic modulus directly translates to the improved strengthening in the coating. An experimental investigation of strengthening mechanism was carried out in Ni-W-5 vol.% SiC alloy. Two simultaneous phenomena viz. grain refinement and increased internal strain was observed, which increased the dislocation density from 5.51 × 10{sup 18} m{supmore » −2} to 1.346 × 10{sup 19} m{sup −2} on reinforcement of 5 vol.% of SiC in Ni-W coating. Increased dislocation density promoted the formation of grain boundary misorientations and nano twinning. Low angle grain boundary, high angle grain boundary and nano twinning were identified using high resolution transmission electron microscope (HR-TEM) image and their role in strengthening mechanism was discussed in details. - Highlights: • SiC reinforced pulse electrodeposition Ni-W coating was deposited on steel. • Nanoindentation showed the increased mechanical properties on addition of SiC. • Grain refinement and increased internal strain was observed in Ni-W-SiC coating. • Dislocation density increased on reinforcement of SiC in Ni-W coating. • Increased dislocation density triggered grain boundary misorientation and twinning.« less

  18. Grain Boundary Engineering of Lithium-Ion-Conducting Lithium Lanthanum Titanate for Lithium-Air Batteries

    DTIC Science & Technology

    2016-01-01

    release; distribution is unlimited. 1 1. Introduction Lithium (Li)- ion batteries are currently one of the leading energy storage device technologies...ARL-TR-7584 ● JAN 2016 US Army Research Laboratory Grain Boundary Engineering of Lithium - Ion - Conducting Lithium Lanthanum...Titanate for Lithium -Air Batteries by Victoria L Blair, Claire V Weiss Brennan, and Joseph M Marsico Approved for public

  19. Carrier Transport, Recombination, and the Effects of Grain Boundaries in Polycrystalline Cadmium Telluride Thin Films for Photovoltaics

    NASA Astrophysics Data System (ADS)

    Tuteja, Mohit

    Cadmium Telluride (CdTe), a chalcogenide semiconductor, is currently used as the absorber layer in one of the highest efficiency thin film solar cell technologies. Current efficiency records are over 22%. In 2011, CdTe solar cells accounted for 8% of all solar cells installed. This is because, in part, CdTe has a low degradation rate, high optical absorption coefficient, and high tolerance to intrinsic defects. Solar cells based on polycrystalline CdTe exhibit a higher short-circuit current, fill factor, and power conversion efficiency than their single crystal counterparts. This is despite the fact that polycrystalline CdTe devices exhibit lower open-circuit voltages. This is contrary to the observation for silicon and III-V semiconductors, where material defects cause a dramatic drop in device performance. For example, grain boundaries in covalently-bonded semiconductors (a) act as carrier recombination centers, and (b) lead to localized energy states, causing carrier trapping. Despite significant research to date, the mechanism responsible for the superior current collection properties of polycrystalline CdTe solar cells has not been conclusively answered. This dissertation focuses on the macro-scale electronic band structure, and micro scale electronic properties of grains and grain boundaries in device-grade CdTe thin films to answer this open question. My research utilized a variety of experimental techniques. Samples were obtained from leading groups fabricating the material and devices. A CdCl 2 anneal is commonly performed as part of this fabrication and its effects were also investigated. Photoluminescence (PL) spectroscopy was employed to study the band structure and defect states in CdTe polycrystals. Cadmium vacancy- and chlorine-related states lead to carrier recombination, as in CdTe films grown by other methods. Comparing polycrystalline and single crystal CdTe, showed that the key to explaining the improved performance of polycrystalline CdTe does

  20. Molecular statics simulation of CdTe grain boundary structures and energetics using a bond-order potential

    NASA Astrophysics Data System (ADS)

    Stechmann, Guillaume; Zaefferer, Stefan; Raabe, Dierk

    2018-06-01

    The structure and energetics of coincidence site lattice grain boundaries (GB) in CdTe are investigated by mean of molecular statics simulations, using the Cd–Zn–Te bond-order potential (second iteration) developed by Ward et al (2012 Phys. Rev. B 86 245203; 2013 J. Mol. Modelling 19 5469–77). The effects of misorientation (Σ value) and interface plane are treated separately, complying with the critical need for full five-parameter characterization of GB. In addition, stoichiometric shifts, occurring between the inner interfaces and their adjacent atomic layers, are also predicted, revealing the energetic preference of Te-rich boundaries, opening opportunities for crystallography-based intrinsic interface doping. Our results also suggest that the intuitive assumption that Σ3 boundaries with low-indexed planes are more energetically favorable is often unfounded, except for coherent twins developing on {111} boundary planes. Therefore, Σ5, 7 or 9 boundaries, with lower interface energy than that of twin boundaries lying on different facets, are frequently encountered.

  1. Relationships between microstructure and mechanical properties of Ti-5Al-5Mo-5V-3Cr-1Zr alloy

    NASA Astrophysics Data System (ADS)

    Li, Z. Y.; Wu, G. Q.; Huang, Z.

    2018-03-01

    Through a statistical, quantitative analysis on microstructure of Ti-5Al-5Mo-5V-3Cr-1Zr (Ti55531) alloy, the relationships between microstructure and mechanical properties and heat treatment temperatures were investigated. The results show that in Widmanstätten structure, the size of β grain is greatly increased with increasing annealing temperature. Static toughness is related to grain boundary alpha phase discontinuity, the tensile strength is related to acicular alpha phase interface length and acicular alpha phase proportion. In duplex microstructure, the tensile strength is related to the equiaxed alpha proportion. Elongation, static toughness and crack forming work are related to the equiaxed alpha proportion and negatively related to secondary phase proportion. The microstructure can be described quantitatively and the mechanical properties can be predicted by analysis of microstructure.

  2. Modeling of grain boundary stresses in Alloy 600

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Kozaczek, K.J.; Sinharoy, A.; Ruud, C.O.

    1995-04-01

    Corrosive environments combined with high stress levels and susceptible microstructures can cause intergranular stress corrosion cracking (IGSCC) of Alloy 600 components on both primary and secondary sides of pressurized water reactors. One factor affecting the IGSCC is intergranular carbide precipitation controlled by heat treatment of Alloy 600. This study is concerned with analysis of elastic stress fields in vicinity of M{sub 7}C{sub 3} and M{sub 23}C{sub 6} carbides precipitated in the matrix and at a grain boundary triple point. The local stress concentration which can lead to IGSCC initiation was studied using a two-dimensional finite element model. The intergranular precipitatesmore » are more effective stress raisers than the intragranular precipitates. The combination of the elastic property mismatch and the precipitate shape can result in a local stress field substantially different than the macroscopic stress. The maximum local stresses in the vicinity of the intergranular precipitate were almost twice as high as the applied stress.« less

  3. Tilt Grain Boundary Topology Induced by Substrate Topography.

    PubMed

    Yu, Henry; Gupta, Nitant; Hu, Zhili; Wang, Kai; Srijanto, Bernadeta R; Xiao, Kai; Geohegan, David B; Yakobson, Boris I

    2017-09-26

    Synthesis of two-dimensional (2D) crystals is a topic of great current interest, since their chemical makeup, electronic, mechanical, catalytic, and optical properties are so diverse. A universal challenge, however, is the generally random formation of defects caused by various growth factors on flat surfaces. Here we show through theoretical analysis and experimental demonstration that nonplanar, curved-topography substrates permit the intentional and controllable creation of topological defects within 2D materials. We augment a common phase-field method by adding a geometric phase to track the crystal misorientation on a curved surface and to detect the formation of grain boundaries, especially when a growing monocrystal "catches its own tail" on a nontrivial topographical feature. It is specifically illustrated by simulated growth of a trigonal symmetry crystal on a conical-planar substrate, to match the experimental synthesis of WS 2 on silicon template, with satisfactory and in some cases remarkable agreement of theory predictions and experimental evidence.

  4. The Relationship between Polyamines and Hormones in the Regulation of Wheat Grain Filling

    PubMed Central

    Liu, Yang; Gu, Dandan; Wu, Wei; Wen, Xiaoxia; Liao, Yuncheng

    2013-01-01

    The grain weight of wheat is strongly influenced by filling. Polyamines (PA) are involved in regulating plant growth. However, the effects of PA on wheat grain filling and its mechanism of action are unclear. The objective of the present study was to investigate the relationship between PAs and hormones in the regulation of wheat grain filling. Three PAs, spermidine (Spd), spermine (Spm), and putrescine (Put), were exogenously applied, and the grain filling characteristics and changes in endogenous PA and hormones, i.e., indole-3-acetic acid (IAA), zeatin (Z) + zeatin riboside (ZR), abscisic acid (ABA), ethylene (ETH) and gibberellin 1+4 (GAs), were quantified during wheat grain filling. Exogenous applications of Spd and Spm significantly increased the grain filling rate and weight, but exogenous Put had no significant effects on these measures. Exogenous Spd and Spm significantly increased the endogenous Spd, Spm, Z+ZR, ABA, and IAA contents and significantly decreased ETH evolution in grains. The endogenous Spd, Spm and Z+ZR contents were positively and significantly correlated with the grain filling rate and weight of wheat, and the endogenous ETH evolution was negatively and significantly correlated with the wheat grain filling rate and weight. Based upon these results, we concluded that PAs were involved in the balance of hormones that regulated the grain filling of wheat. PMID:24205154

  5. Thermomechanical processing of aluminum micro-alloyed with Sc, Zr, Ti, B, and C

    NASA Astrophysics Data System (ADS)

    McNamara, Cameron T.

    Critical exploration of the minimalistic high strength low alloy aluminum (HSLA-Al) paradigm is necessary for the continued development of advanced aluminum alloys. In this study, scandium (Sc) and zirconium (Zr) are examined as the main precipitation strengthening additions, while magnesium (Mg) is added to probe the synergistic effects of solution and precipitation hardening, as well as the grain refinement during solidification afforded by a moderate growth restriction factor. Further, pathways of recrystallization are explored in several potential HSLA-Al syste =ms sans Sc. Aluminum-titanium-boron (Al-Ti-B) and aluminum-titanium-carbon (Al-Ti-C) grain refining master alloys are added to a series of Al-Zr alloys to examine both the reported Zr poisoning effect on grain size reduction and the impact on recrystallization resistance through the use of electron backscattered diffraction (EBSD) imaging. Results include an analysis of active strengthening mechanisms and advisement for both constitution and thermomechanical processing of HSLA-Al alloys for wrought or near-net shape cast components. The mechanisms of recrystallization are discussed for alloys which contain a bimodal distribution of particles, some of which act as nucleation sites for grain formation during annealing and others which restrict the growth of the newly formed grains.

  6. Low-Voltage High-Performance UV Photodetectors: An Interplay between Grain Boundaries and Debye Length.

    PubMed

    Bo, Renheng; Nasiri, Noushin; Chen, Hongjun; Caputo, Domenico; Fu, Lan; Tricoli, Antonio

    2017-01-25

    Accurate detection of UV light by wearable low-power devices has many important applications including environmental monitoring, space to space communication, and defense. Here, we report the structural engineering of ultraporous ZnO nanoparticle networks for fabrication of very low-voltage high-performance UV photodetectors. A record high photo- to dark-current ratio of 3.3 × 10 5 and detectivity of 3.2 × 10 12 Jones at an ultralow operation bias of 2 mV and low UV-light intensity of 86 μW·cm -2 are achieved by controlling the interplay between grain boundaries and surface depletion depth of ZnO nanoscale semiconductors. An optimal window of structural properties is determined by varying the particle size of ultraporous nanoparticle networks from 10 to 42 nm. We find that small electron-depleted nanoparticles (≤40 nm) are necessary to minimize the dark-current; however, the rise in photocurrent is tampered with decreasing particle size due to the increasing density of grain boundaries. These findings reveal that nanoparticles with a size close to twice their Debye length are required for high photo- to dark-current ratio and detectivity, while further decreasing their size decreases the photodetector performance.

  7. CuCrZr alloy microstructure and mechanical properties after hot isostatic pressing bonding cycles

    NASA Astrophysics Data System (ADS)

    Frayssines, P.-E.; Gentzbittel, J.-M.; Guilloud, A.; Bucci, P.; Soreau, T.; Francois, N.; Primaux, F.; Heikkinen, S.; Zacchia, F.; Eaton, R.; Barabash, V.; Mitteau, R.

    2014-04-01

    ITER first wall (FW) panels are a layered structure made of the three following materials: 316L(N) austenitic stainless steel, CuCrZr alloy and beryllium. Two hot isostatic pressing (HIP) cycles are included in the reference fabrication route to bond these materials together for the normal heat flux design supplied by the European Union (EU). This reference fabrication route ensures sufficiently good mechanical properties for the materials and joints, which fulfil the ITER mechanical specifications, but often results in a coarse grain size for the CuCrZr alloy, which is not favourable, especially, for the thermal creep properties of the FW panels. To limit the abnormal grain growth of CuCrZr and make the ITER FW fabrication route more reliable, a study began in 2010 in the EU in the frame of an ITER task agreement. Two material fabrication approaches have been investigated. The first one was dedicated to the fabrication of solid CuCrZr alloy in close collaboration with an industrial copper alloys manufacturer. The second approach investigated was the manufacturing of CuCrZr alloy using the powder metallurgy (PM) route and HIP consolidation. This paper presents the main mechanical and microstructural results associated with the two CuCrZr approaches mentioned above. The mechanical properties of solid CuCrZr, PM CuCrZr and joints (solid CuCrZr/solid CuCrZr and solid CuCrZr/316L(N) and PM CuCrZr/316L(N)) are also presented.

  8. Polaron-electron assisted giant dielectric dispersion in SrZrO{sub 3} high-k dielectric

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Borkar, Hitesh; Barvat, Arun; Pal, Prabir

    2016-06-07

    The SrZrO{sub 3} is a well known high-k dielectric constant (∼22) and high optical bandgap (∼5.8 eV) material and one of the potential candidates for future generation nanoelectronic logic elements (8 nm node technology) beyond silicon. Its dielectric behavior is fairly robust and frequency independent till 470 K; however, it suffers a strong small-polaron based electronic phase transition (T{sub e}) linking 650 to 750 K. The impedance spectroscopy measurements revealed the presence of conducting grains and grain boundaries at elevated temperature which provide energetic mobile charge carriers with activation energy in the range of 0.7 to 1.2 eV supporting the oxygen ions and proton conduction.more » X-ray photoemission spectroscopy measurements suggest the presence of weak non-stoichiometric O{sup 2−} anions and hydroxyl species bound to different sites at the surface and bulk. These thermally activated charge carriers at elevated temperature significantly contribute to the polaronic based dielectric anomaly and conductivity. Our dielectric anomaly supports pseudo phase transition due to high degree of change in ZrO{sub 6} octahedral angle in the temperature range of 650–750 K, where electron density and phonon vibration affect the dielectric and conductivity properties.« less

  9. Fine-grained BaZr0.2Ti0.8O3 thin films for tunable device applications

    NASA Astrophysics Data System (ADS)

    Ying, Z.; Yun, P.; Wang, D. Y.; Zhou, X. Y.; Song, Z. T.; Feng, S. L.; Wang, Y.; Chan, H. L. W.

    2007-04-01

    A study of the structure and in-plane dielectric properties of BaZr0.2Ti0.8O3 thin film epitaxially grown on (LaAlO3)0.3(Sr2AlTaO6)0.35 (001) single-crystal substrates through pulsed-laser deposition has been carried out. X-ray diffraction measurements revealed a good crystallinity and tensile in-plane stress in the film. Fine grains with an average size of ˜20 nm were observed using atomic force microscopy. Curie temperature of the film was found to be ˜120 °C, which is 100 °C higher than that of the ceramic. Butterfly-shaped C-V curve confirmed the in-plane ferroelectric state in the film. A large dielectric tunability of ˜50% was found in the film.

  10. Grain boundary misorientations and percolative current paths in high-{ital J}{sub {ital c}} powder-in-tube (Bi,Pb){sub 2}Sr{sub 3}Ca{sub 3}Cu{sub 3}O{sub {ital x}}

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Goyal, A.; Specht, E.D.; Kroeger, D.M.

    1995-05-22

    Grain orientations and grain boundary misorientations in high-{ital J}{sub {ital c}}, powder-in-tube (PIT) (Bi,Pb){sub 2}Sr{sub 2}Ca{sub 2}Cu{sub 3}O{sub {ital x}} (Bi-2223) were determined using electron backscatter Kikuchi diffraction and x-ray microdiffraction. Data collected from over 113 spatially correlated grains, resulting in 227 grain boundaries, show that over 40% of the boundaries are {Sigma}1 or small angle (less than 15{degree}). In addition, 8% of the boundaries are within the Brandon criterion for CSLs (sigma larger than 1 and less than 50). Grain boundary ``texture maps`` derived from the electron microscope image and orientation data reveal the presence of percolative paths betweenmore » low energy boundaries.« less

  11. Grain-size-yield stress relationship: Analysis and computation

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Meyers, M.A.; Benson, D.J.; Fu, H.H.

    1999-07-01

    The seminal contributions of Julia Weertman to the understanding of the mechanical properties of nanocrystalline materials will be briefly outlined. A constitutive equation predicting the effect of grain size on the yield stress of metals, based on the model proposed by M.A. Meyers and E. Ashworth, is discussed and extended to the nanocrystalline regime. At large grain sizes, it has the Hall-Petch form, and in the nanocrystalline domain the slope gradually decreases until it asymptotically approaches the flow stress of the grain boundaries. The material is envisaged as a composite, comprised of the grain interior, with flow stress {sigma}{sub fB},more » and grain boundary work-hardened layer, with flow stress {sigma}{sub fGB}. Three principal factors contribute to the grain-boundary hardening: (1) the grain boundaries act as barriers to plastic flow; (2) the grain boundaries act as dislocation sources; and (3) elastic anisotropy causes additional stresses in grain-boundary surroundings. The predictions of this model are compared with experimental measurements over the mono, micro, and nanocrystalline domains. Computational predictions are made of plastic flow as a function of grain size incorporating elastic and plastic anisotropy as well as differences of dislocation accumulation rate in grain boundary regions and grain interiors. This is the first plasticity calculation that accounts for grain size effects in a physically-based manner. 58 refs., 7 figs., 1 tab.« less

  12. Unipolar resistive switching behaviors and mechanisms in an annealed Ni/ZrO2/TaN memory device

    NASA Astrophysics Data System (ADS)

    Tsai, Tsung-Ling; Ho, Tsung-Han; Tseng, Tseung-Yuen

    2015-01-01

    The effects of Ni/ZrO2/TaN resistive switching memory devices without and with a 400 °C annealing process on switching properties are investigated. The devices exhibit unipolar resistive switching behaviors with low set and reset voltages because of a large amount of Ni diffusion with no reaction with ZrO2 after the annealing process, which is confirmed by ToF-SIMS and XPS analyses. A physical model based on a Ni filament is constructed to explain such phenomena. The device that undergoes the 400 °C annealing process exhibits an excellent endurance of more than 1.5  ×  104 cycles. The improvement can be attributed to the enhancement of oxygen ion migration along grain boundaries, which result in less oxygen ion consumption during the reset process. The device also performs good retention up to 105 s at 150 °C. Therefore, it has great potential for high-density nonvolatile memory applications.

  13. Mechanical properties and corrosion behavior of Mg-Gd-Ca-Zr alloys for medical applications.

    PubMed

    Shi, Ling-Ling; Huang, Yuanding; Yang, Lei; Feyerabend, Frank; Mendis, Chamini; Willumeit, Regine; Ulrich Kainer, Karl; Hort, Norbert

    2015-07-01

    Magnesium alloys are promising candidates for biomedical applications. In this work, influences of composition and heat treatment on the microstructure, the mechanical properties and the corrosion behavior of Mg-Gd-Ca-Zr alloys as potential biomedical implant candidates were investigated. Mg5Gd phase was observed at the grain boundaries of Mg-10Gd-xCa-0.5Zr (x=0, 0.3, 1.2wt%) alloys. Increase in the Ca content led to the formation of additional Mg2Ca phase. The Ca additions increased both the compressive and the tensile yield strengths, but reduced the ductility and the corrosion resistance in cell culture medium. After solution heat treatment, the Mg5Gd particles dissolved in the Mg matrix. The compressive strength decreased, while the corrosion resistance improved in the solution treated alloys. After ageing at 200°C, metastable β' phase formed on prismatic planes and a new type of basal precipitates have been observed, which improved the compressive and tensile ultimate strength, but decreased the ductility. Copyright © 2015 Elsevier Ltd. All rights reserved.

  14. Disconnections kinks and competing modes in shear-coupled grain boundary migration

    NASA Astrophysics Data System (ADS)

    Combe, N.; Mompiou, F.; Legros, M.

    2016-01-01

    The response of small-grained metals to mechanical stress is investigated by a theoretical study of the elementary mechanisms occurring during the shear-coupled migration of grain boundaries (GB). Investigating a model Σ 17 (410 ) GB in a copper bicrystal, both <110 > and <100 > GB migration modes are studied focusing on both the structural and energetic characteristics. The minimum energy paths of these shear-coupled GB migrations are computed using the nudge elastic band method. For both modes, the GB migration occurs through the nucleation and motion of disconnections. However, the atomic mechanisms of both modes qualitatively differ: While the <110 > mode presents no metastable state, the <100 > mode shows multiple metastable states, some of them evidencing some kinks along the disconnection lines. Disconnection kinks nucleation and motion activation energies are evaluated. Besides, the activation energies of the <100 > mode are smaller than those of the <110 > one except for very high stresses. These results significantly improve our knowledge of the GB migration mechanisms and the conditions under which they occur.

  15. A first-principles analysis of ballistic conductance, grain boundary scattering and vertical resistance in aluminum interconnects

    NASA Astrophysics Data System (ADS)

    Zhou, Tianji; Lanzillo, Nicholas A.; Bhosale, Prasad; Gall, Daniel; Quon, Roger

    2018-05-01

    We present an ab initio evaluation of electron scattering mechanisms in Al interconnects from a back-end-of-line (BEOL) perspective. We consider the ballistic conductance as a function of nanowire size, as well as the impact of surface oxidation on electron transport. We also consider several representative twin grain boundaries and calculate the specific resistivity and reflection coefficients for each case. Lastly, we calculate the vertical resistance across the Al/Ta(N)/Al and Cu/Ta(N)/Cu interfaces, which are representative of typical vertical interconnect structures with diffusion barriers. Despite a high ballistic conductance, the calculated specific resistivities at grain boundaries are 70-100% higher in Al than in Cu, and the vertical resistance across Ta(N) diffusion barriers are 60-100% larger for Al than for Cu. These results suggest that in addition to the well-known electromigration limitations in Al interconnects, electron scattering represents a major problem in achieving low interconnect line resistance at fine dimensions.

  16. The Impact of Updated Zr Neutron-capture Cross Sections and New Asymptotic Giant Branch Models on our Understanding of the s process and the origin of stardust

    DOE PAGES

    Lugaro, M.; Tagliente, Giuseppe; Karakas, Amanda I.; ...

    2013-12-13

    We present model predictions for the Zr isotopic ratios produced by slow neutron captures in C-rich asymptotic giant branch (AGB) stars of masses 1.25-4 M-circle dot and metallicities Z = 0.01-0.03, and compare them to data from single meteoritic stardust silicon carbide (SiC) and high-density graphite grains that condensed in the outflows of these stars. We compare predictions produced using the Zr neutron-capture cross sections from Bao et al. and from n_TOF experiments at CERN, and present a new evaluation for the neutron-capture cross section of the unstable isotope Zr-95, the branching point leading to the production of Zr-96. Themore » new cross sections generally present an improved match with the observational data, except for the Zr-92/Zr-94 ratios, which are on average still substantially higher than predicted. The Zr-96/Zr-94 ratios can be explained using our range of initial stellar masses, with the most Zr-96-depleted grains originating from AGB stars of masses 1.8-3 M-circle dot and the others from either lower or higher masses. The Zr-90,Zr-91/Zr-94 variations measured in the grains are well reproduced by the range of stellar metallicities considered here, which is the same needed to cover the Si composition of the grains produced by the chemical evolution of the Galaxy. The Zr-92/Zr-94 versus Si-29/Si-28 positive correlation observed in the available data suggests that stellar metallicity rather than rotation plays the major role in covering the Zr-90,Zr-91,Zr-92/Zr-94 spread« less

  17. Multiscale Modeling of Ultra High Temperature Ceramics (UHTC) ZrB2 and HfB2: Application to Lattice Thermal Conductivity

    NASA Technical Reports Server (NTRS)

    Lawson, John W.; Daw, Murray S.; Squire, Thomas H.; Bauschlicher, Charles W.

    2012-01-01

    We are developing a multiscale framework in computational modeling for the ultra high temperature ceramics (UHTC) ZrB2 and HfB2. These materials are characterized by high melting point, good strength, and reasonable oxidation resistance. They are candidate materials for a number of applications in extreme environments including sharp leading edges of hypersonic aircraft. In particular, we used a combination of ab initio methods, atomistic simulations and continuum computations to obtain insights into fundamental properties of these materials. Ab initio methods were used to compute basic structural, mechanical and thermal properties. From these results, a database was constructed to fit a Tersoff style interatomic potential suitable for atomistic simulations. These potentials were used to evaluate the lattice thermal conductivity of single crystals and the thermal resistance of simple grain boundaries. Finite element method (FEM) computations using atomistic results as inputs were performed with meshes constructed on SEM images thereby modeling the realistic microstructure. These continuum computations showed the reduction in thermal conductivity due to the grain boundary network.

  18. Review of grain interior, grain boundary, and interface effects of K in CIGS solar cells: Mechanisms for performance enhancement

    DOE PAGES

    Muzzillo, Christopher P.

    2017-07-16

    Introducing K into Cu(In,Ga)(Se,S) 2 (CIGS) absorbers has led to recent world record power conversion efficiencies for thin film polycrystalline solar cells. In this work, the diverse phenomena associated with K in CIGS were reviewed, and overarching mechanisms were identified. The effects of K depend on its distribution among grain interiors (GIs), grain boundaries (GBs), and interfaces. High substrate Na and low temperature favor GI K incorporation, while low Na and high temperature favor segregation of K at GBs. Depositing KInSe 2 (or KIn 1-yGaySe 2) by co-evaporation or KF post-deposition treatment onto CIGS reduces buffer interface recombination in themore » final solar cells. KInSe 2 decomposes in air, which makes characterization difficult and may affect performance. In conclusion, the mechanism for reduced interface recombination could be direct passivation, beneficial compound precursor, oxidation barrier, or favorable diffusion alteration.« less

  19. Review of grain interior, grain boundary, and interface effects of K in CIGS solar cells: Mechanisms for performance enhancement

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Muzzillo, Christopher P.

    Introducing K into Cu(In,Ga)(Se,S) 2 (CIGS) absorbers has led to recent world record power conversion efficiencies for thin film polycrystalline solar cells. In this work, the diverse phenomena associated with K in CIGS were reviewed, and overarching mechanisms were identified. The effects of K depend on its distribution among grain interiors (GIs), grain boundaries (GBs), and interfaces. High substrate Na and low temperature favor GI K incorporation, while low Na and high temperature favor segregation of K at GBs. Depositing KInSe 2 (or KIn 1-yGaySe 2) by co-evaporation or KF post-deposition treatment onto CIGS reduces buffer interface recombination in themore » final solar cells. KInSe 2 decomposes in air, which makes characterization difficult and may affect performance. In conclusion, the mechanism for reduced interface recombination could be direct passivation, beneficial compound precursor, oxidation barrier, or favorable diffusion alteration.« less

  20. Hexamethylenetetramine-mediated growth of grain-boundary-passivation CH3NH3PbI3 for highly reproducible and stable perovskite solar cells

    NASA Astrophysics Data System (ADS)

    Zheng, Yan-Zhen; Li, Xi-Tao; Zhao, Er-Fei; Lv, Xin-Ding; Meng, Fan-Li; Peng, Chao; Lai, Xue-Sen; Huang, Meilan; Cao, Guozhong; Tao, Xia; Chen, Jian-Feng

    2018-02-01

    Simultaneously achieving the long-term device stability and reproducibility has proven challenging in perovskite solar cells because solution-processing produced perovskite film with grain boundary is sensitive to moisture. Herein, we develop a hexamethylenetetramine (HMTA)-mediated one-step solution-processing deposition strategy that leads to the formation of high-purity and grain-boundary-passivation CH3NH3PbI3 film and thereby advances cell optoelectronic performance. Through morphological and structural characterizations and theoretical calculations, we demonstrate that HMTA fully occupies the moisture-exposed surface to build a bridge across grain boundary and coordinates with Pb ions to inhibit the formation of detrimental PbI2. Such HMTA-mediated grown CH3NH3PbI3 films achieves a decent augmentation of power conversion efficiency (PCE) from 12.70% to 17.87%. A full coverage of PbI2-free CH3NH3PbI3 surface on ZnO also boosts the device's stability and reproducibility.