Hybrid Defect Phase Transition: Renormalization Group and Monte Carlo Analysis

NASA Astrophysics Data System (ADS)

Kaufman, Miron; Diep, H. T.

2010-03-01

For the q-state Potts model with 2 < q <= 4 on the square lattice with a defect line, the order parameter on the defect line jumps discontinuously from zero to a nonzero value while the defect energy varies continuously with the temperature at the critical temperature. Monte-Carlo simulations (H. T. Diep, M. Kaufman, Phys Rev E 2009) of the q-state Potts model on a square lattice with a line of defects verify the renormalization group prediction (M. Kaufman, R. B. Griffiths, Phys Rev B 1982) on the occurrence of the hybrid transition on the defect line. This is interesting since for those q values the bulk transition is continuous. This hybrid (continuous - discontinuous) defect transition is induced by the infinite range correlations at the bulk critical point.

Modeling of the interfacial separation work in relation to impurity concentration in adjoining materials

NASA Astrophysics Data System (ADS)

Alekseev, Ilia M.; Makhviladze, Tariel M.; Minushev, Airat Kh.; Sarychev, Mikhail E.

2009-10-01

On the basis of the general thermodynamic approach developed in a model describing the influence of point defects on the separation work at an interface of solid materials is developed. The kinetic equations describing the defect exchange between the interface and the material bulks are formulated. The model have been applied to the case when joined materials contain such point defects as impurity atoms (interstitial and substitutional), concretized the main characteristic parameters required for a numerical modeling as well as clarified their domains of variability. The results of the numerical modeling concerning the dependences on impurity concentrations and the temperature dependences are obtained and analyzed. Particularly, the effects of interfacial strengthening and adhesion incompatibility predicted analytically for the case of impurity atoms are verified and analyzed.

Modeling of the interfacial separation work in relation to impurity concentration in adjoining materials

NASA Astrophysics Data System (ADS)

Alekseev, Ilia M.; Makhviladze, Tariel M.; Minushev, Airat Kh.; Sarychev, Mikhail E.

2010-02-01

On the basis of the general thermodynamic approach developed in a model describing the influence of point defects on the separation work at an interface of solid materials is developed. The kinetic equations describing the defect exchange between the interface and the material bulks are formulated. The model have been applied to the case when joined materials contain such point defects as impurity atoms (interstitial and substitutional), concretized the main characteristic parameters required for a numerical modeling as well as clarified their domains of variability. The results of the numerical modeling concerning the dependences on impurity concentrations and the temperature dependences are obtained and analyzed. Particularly, the effects of interfacial strengthening and adhesion incompatibility predicted analytically for the case of impurity atoms are verified and analyzed.

Electronic properties of doped and defective NiO: A quantum Monte Carlo study

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

Shin, Hyeondeok; Luo, Ye; Ganesh, Panchapakesan

NiO is a canonical Mott (or charge-transfer) insulator and as such is notoriously difficult to describe using density functional theory (DFT) based electronic structure methods. Doped Mott insulators such as NiO are of interest for various applications but rigorous theoretical descriptions are lacking. Here, we use quantum Monte Carlo methods, which very accurately include electron-electron interactions, to examine energetics, charge- and spin-structures of NiO with various point defects, such as vacancies or substitutional doping with potassium. The formation energy of a potassium dopant is significantly lower than for a Ni vacancy, making potassium an attractive monovalent dopant for NiO. Wemore » compare our results with DFT results that include an on-site Hubbard U (DFT+U) to account for correlations and find relatively large discrepancies for defect formation energies as well as for charge and spin redistributions in the presence of point defects. Finally, it is unlikely that single-parameter fixes of DFT may be able to obtain accurate accounts of anything but a single parameter, e.g., band gap; responses that, maybe in addition to the band gap, depend in subtle and complex ways on ground state properties, such as charge and spin densities, are likely to contain quantitative and qualitative errors.« less

Influence of cutting parameters on the depth of subsurface deformed layer in nano-cutting process of single crystal copper.

PubMed

Wang, Quanlong; Bai, Qingshun; Chen, Jiaxuan; Su, Hao; Wang, Zhiguo; Xie, Wenkun

2015-12-01

Large-scale molecular dynamics simulation is performed to study the nano-cutting process of single crystal copper realized by single-point diamond cutting tool in this paper. The centro-symmetry parameter is adopted to characterize the subsurface deformed layers and the distribution and evolution of the subsurface defect structures. Three-dimensional visualization and measurement technology are used to measure the depth of the subsurface deformed layers. The influence of cutting speed, cutting depth, cutting direction, and crystallographic orientation on the depth of subsurface deformed layers is systematically investigated. The results show that a lot of defect structures are formed in the subsurface of workpiece during nano-cutting process, for instance, stair-rod dislocations, stacking fault tetrahedron, atomic clusters, vacancy defects, point defects. In the process of nano-cutting, the depth of subsurface deformed layers increases with the cutting distance at the beginning, then decreases at stable cutting process, and basically remains unchanged when the cutting distance reaches up to 24 nm. The depth of subsurface deformed layers decreases with the increase in cutting speed between 50 and 300 m/s. The depth of subsurface deformed layer increases with cutting depth, proportionally, and basically remains unchanged when the cutting depth reaches over 6 nm.

Electronic properties of doped and defective NiO: A quantum Monte Carlo study

DOE PAGES

Shin, Hyeondeok; Luo, Ye; Ganesh, Panchapakesan; ...

2017-12-28

NiO is a canonical Mott (or charge-transfer) insulator and as such is notoriously difficult to describe using density functional theory (DFT) based electronic structure methods. Doped Mott insulators such as NiO are of interest for various applications but rigorous theoretical descriptions are lacking. Here, we use quantum Monte Carlo methods, which very accurately include electron-electron interactions, to examine energetics, charge- and spin-structures of NiO with various point defects, such as vacancies or substitutional doping with potassium. The formation energy of a potassium dopant is significantly lower than for a Ni vacancy, making potassium an attractive monovalent dopant for NiO. Wemore » compare our results with DFT results that include an on-site Hubbard U (DFT+U) to account for correlations and find relatively large discrepancies for defect formation energies as well as for charge and spin redistributions in the presence of point defects. Finally, it is unlikely that single-parameter fixes of DFT may be able to obtain accurate accounts of anything but a single parameter, e.g., band gap; responses that, maybe in addition to the band gap, depend in subtle and complex ways on ground state properties, such as charge and spin densities, are likely to contain quantitative and qualitative errors.« less

Effect of time-of-flight and point spread function modeling on detectability of myocardial defects in PET

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

Schaefferkoetter, Joshua, E-mail: dnrjds@nus.edu.sg; Ouyang, Jinsong; Rakvongthai, Yothin

2014-06-15

Purpose: A study was designed to investigate the impact of time-of-flight (TOF) and point spread function (PSF) modeling on the detectability of myocardial defects. Methods: Clinical FDG-PET data were used to generate populations of defect-present and defect-absent images. Defects were incorporated at three contrast levels, and images were reconstructed by ordered subset expectation maximization (OSEM) iterative methods including ordinary Poisson, alone and with PSF, TOF, and PSF+TOF. Channelized Hotelling observer signal-to-noise ratio (SNR) was the surrogate for human observer performance. Results: For three iterations, 12 subsets, and no postreconstruction smoothing, TOF improved overall defect detection SNR by 8.6% as comparedmore » to its non-TOF counterpart for all the defect contrasts. Due to the slow convergence of PSF reconstruction, PSF yielded 4.4% less SNR than non-PSF. For reconstruction parameters (iteration number and postreconstruction smoothing kernel size) optimizing observer SNR, PSF showed larger improvement for faint defects. The combination of TOF and PSF improved mean detection SNR as compared to non-TOF and non-PSF counterparts by 3.0% and 3.2%, respectively. Conclusions: For typical reconstruction protocol used in clinical practice, i.e., less than five iterations, TOF improved defect detectability. In contrast, PSF generally yielded less detectability. For large number of iterations, TOF+PSF yields the best observer performance.« less

Defect Structure of Beta NiAl Using the BFS Method for Alloys

NASA Technical Reports Server (NTRS)

Bozzolo, Guillermo; Amador, Carlos; Ferrante, John; Noebe, Ronald D.

1996-01-01

The semiempirical BFS method for alloys is generalized by replacing experimental input with first-principles results thus allowing for the study of complex systems. In order to examine trends and behavior of a system in the vicinity of a given point of the phase diagram a search procedure based on a sampling of selected configurations is employed. This new approach is applied to the study of the beta phase of the Ni-Al system, which exists over a range of composition from 45-60 at.% Ni. This methodology results in a straightforward and economical way of reproducing and understanding the basic features of this system. At the stoichiometric composition, NiAl should exist in a perfectly ordered B2 structure. Ni-rich alloys are characterized by antisite point defects (with Ni atoms in the Al sites) with a decrease in lattice parameters. On the Al-rich side of stoichiometry there is a steep decrease in lattice parameter and density with increasing Al content. The presence of vacancies in Ni sites would explain such behavior. Recent X-ray diffraction experiments suggest a richer structure: the evidence, while strongly favoring the presence of vacancies in Ni sites, also suggests the possibility of some vacancies in Al sites in a 3:1 ratio. Moreover, local ordering of vacant sites may be preferred over a random distribution of individual point defects.

Ab initio phonon point defect scattering and thermal transport in graphene

NASA Astrophysics Data System (ADS)

Polanco, Carlos A.; Lindsay, Lucas

2018-01-01

We study the scattering of phonons from point defects and their effect on lattice thermal conductivity κ using a parameter-free ab initio Green's function methodology. Specifically, we focus on the scattering of phonons by boron (B), nitrogen (N), and phosphorus substitutions as well as single- and double-carbon vacancies in graphene. We show that changes of the atomic structure and harmonic interatomic force constants locally near defects govern the strength and frequency trends of the scattering of out-of-plane acoustic (ZA) phonons, the dominant heat carriers in graphene. ZA scattering rates due to N substitutions are nearly an order of magnitude smaller than those for B defects despite having similar mass perturbations. Furthermore, ZA phonon scattering rates from N defects decrease with increasing frequency in the lower-frequency spectrum in stark contrast to expected trends from simple models. ZA phonon-vacancy scattering rates are found to have a significantly softer frequency dependence (˜ω0 ) in graphene than typically employed in phenomenological models. The rigorous Green's function calculations demonstrate that typical mass-defect models do not adequately describe ZA phonon-defect scattering rates. Our ab initio calculations capture well the trend of κ vs vacancy density from experiments, though not the magnitudes. This work elucidates important insights into phonon-defect scattering and thermal transport in graphene, and demonstrates the applicability of first-principles methods toward describing these properties in imperfect materials.

Bearing damage assessment using Jensen-Rényi Divergence based on EEMD

NASA Astrophysics Data System (ADS)

Singh, Jaskaran; Darpe, A. K.; Singh, S. P.

2017-03-01

An Ensemble Empirical Mode Decomposition (EEMD) and Jensen Rényi divergence (JRD) based methodology is proposed for the degradation assessment of rolling element bearings using vibration data. The EEMD decomposes vibration signals into a set of intrinsic mode functions (IMFs). A systematic methodology to select IMFs that are sensitive and closely related to the fault is proposed in the paper. The change in probability distribution of the energies of the sensitive IMFs is measured through JRD which acts as a damage identification parameter. Evaluation of JRD with sensitive IMFs makes it largely unaffected by change/fluctuations in operating conditions. Further, an algorithm based on Chebyshev's inequality is applied to JRD to identify exact points of change in bearing health and remove outliers. The identified change points are investigated for fault classification as possible locations where specific defect initiation could have taken place. For fault classification, two new parameters are proposed: 'α value' and Probable Fault Index, which together classify the fault. To standardize the degradation process, a Confidence Value parameter is proposed to quantify the bearing degradation value in a range of zero to unity. A simulation study is first carried out to demonstrate the robustness of the proposed JRD parameter under variable operating conditions of load and speed. The proposed methodology is then validated on experimental data (seeded defect data and accelerated bearing life test data). The first validation on two different vibration datasets (inner/outer) obtained from seeded defect experiments demonstrate the effectiveness of JRD parameter in detecting a change in health state as the severity of fault changes. The second validation is on two accelerated life tests. The results demonstrate the proposed approach as a potential tool for bearing performance degradation assessment.

A phase field model for segregation and precipitation induced by irradiation in alloys

NASA Astrophysics Data System (ADS)

Badillo, A.; Bellon, P.; Averback, R. S.

2015-04-01

A phase field model is introduced to model the evolution of multicomponent alloys under irradiation, including radiation-induced segregation and precipitation. The thermodynamic and kinetic components of this model are derived using a mean-field model. The mobility coefficient and the contribution of chemical heterogeneity to free energy are rescaled by the cell size used in the phase field model, yielding microstructural evolutions that are independent of the cell size. A new treatment is proposed for point defect clusters, using a mixed discrete-continuous approach to capture the stochastic character of defect cluster production in displacement cascades, while retaining the efficient modeling of the fate of these clusters using diffusion equations. The model is tested on unary and binary alloy systems using two-dimensional simulations. In a unary system, the evolution of point defects under irradiation is studied in the presence of defect clusters, either pre-existing ones or those created by irradiation, and compared with rate theory calculations. Binary alloys with zero and positive heats of mixing are then studied to investigate the effect of point defect clustering on radiation-induced segregation and precipitation in undersaturated solid solutions. Lastly, irradiation conditions and alloy parameters leading to irradiation-induced homogeneous precipitation are investigated. The results are discussed in the context of experimental results reported for Ni-Si and Al-Zn undersaturated solid solutions subjected to irradiation.

Space charge induced surface stresses: implications in ceria and other ionic solids.

PubMed

Sheldon, Brian W; Shenoy, Vivek B

2011-05-27

Volume changes associated with point defects in space charge layers can produce strains that substantially alter thermodynamic equilibrium near surfaces in ionic solids. For example, near-surface compressive stresses exceeding -10 GPa are predicted for ceria. The magnitude of this effect is consistent with anomalous lattice parameter increases that occur in ceria nanoparticles. These stresses should significantly alter defect concentrations and key transport properties in a wide range of materials (e.g., ceria electrolytes in fuel cells). © 2011 American Physical Society

Thermal defect annealing of swift heavy ion irradiated ThO 2

DOE PAGES

Palomares, Raul I.; Tracy, Cameron L.; Neuefeind, Joerg; ...

2017-05-19

Neutron total scattering and Raman spectroscopy were used to characterize the structural recovery of irradiated polycrystalline ThO 2 (2.2 GeV Au, = 1 x 10 13 ions/cm 2) during isochronal annealing. Here, neutron diffraction patterns showed that the Bragg signal-to-noise ratio increases and the unit cell parameter decreases as a function of isochronal annealing temperature, with the latter reaching its pre-irradiation value by 750 °C. Diffuse neutron scattering and Raman spectroscopy measurements indicate that an isochronal annealing event occurs between 275$-$425 °C. This feature is attributed to the annihilation of oxygen point defects and small oxygen defect clusters.

Point defect disorder in high-temperature solution grown Sr6Tb0.94Fe1.06(BO3)6 single crystals

NASA Astrophysics Data System (ADS)

Velázquez, M.; Péchev, S.; Duttine, M.; Wattiaux, A.; Labrugère, C.; Veber, Ph.; Buffière, S.; Denux, D.

2018-08-01

New Sr6Tb0.94Fe1.06(BO3)6 single crystals were obtained from lithium borate high-temperature solution growth under controlled atmosphere. Their average crystal structure was found to adopt the trigonal R-3 space group with lattice parameters a = 12.2164 Å and c = 9.1934 Å. A combined multiscale characterization approach, involving diffuse reflectance, X-ray photoelectron (XPS) and Mössbauer spectroscopies, was undertaken to establish the exact nature of the point defect disorder in this crystal structure. The FeTb× antisite disorder in the Sr6Tb0.94Fe1.06(BO3)6 single crystals is different from the kind of point defect disorder known to exist in the powder phase material counterpart. The absence of Tb4+ cations in the crystal lattice was established by XPS, and that of any phase transition down to 4 K was checked by specific heat measurements. The magnetic susceptibility curve was found to follow a Curie-Weiss behaviour in the 4-354 K temperature range.

Normal versus High Tension Glaucoma: A Comparison of Functional and Structural Defects

PubMed Central

Thonginnetra, Oraorn; Greenstein, Vivienne C.; Chu, David; Liebmann, Jeffrey M.; Ritch, Robert; Hood, Donald C.

2009-01-01

Purpose To compare visual field defects obtained with both multifocal visual evoked potential (mfVEP) and Humphrey visual field (HVF) techniques to topographic optic disc measurements in patients with normal tension glaucoma (NTG) and high tension glaucoma (HTG). Methods We studied 32 patients with NTG and 32 with HTG. All patients had reliable 24-2 HVFs with a mean deviation (MD) of −10 dB or better, a glaucomatous optic disc and an abnormal HVF in at least one eye. Multifocal VEPs were obtained from each eye and probability plots created. The mfVEP and HVF probability plots were divided into a central 10-degree (radius) and an outer arcuate subfield in both superior and inferior hemifields. Cluster analyses and counts of abnormal points were performed in each subfield. Optic disc images were obtained with the Heidelberg Retina Tomograph III (HRT III). Eleven stereometric parameters were calculated. Moorfields regression analysis (MRA) and the glaucoma probability score (GPS) were performed. Results There were no significant differences in MD and PSD values between NTG and HTG eyes. However, NTG eyes had a higher percentage of abnormal test points and clusters of abnormal points in the central subfields on both mfVEP and HVF than HTG eyes. For HRT III, there were no significant differences in the 11 stereometric parameters or in the MRA and GPS analyses of the optic disc images. Conclusions The visual field data suggest more localized and central defects for NTG than HTG. PMID:19223786

Evolution of displacement cascades in Fe-Cr structures with different [001] tilt grain boundaries

NASA Astrophysics Data System (ADS)

Abu-Shams, M.; Haider, W.; Shabib, I.

2017-06-01

Reduced-activation ferritic/martensitic steels of Cr concentration between 2.25 and 12 wt% are candidate structural materials for next-generation nuclear reactors. In this study, molecular dynamics (MD) simulation is used to generate the displacement cascades in Fe-Cr structures with different Cr concentrations by using different primary knock-on atom (PKA) energies between 2 and 10 keV. A concentration-dependent model potential has been used to describe the interactions between Fe and Cr. Single crystals (SCs) of three different coordinate bases (e.g. [310], [510], and [530]) and bi-crystal (BC) structures with three different [001] tilt grain boundaries (GBs) (e.g. Σ5, Σ13, and Σ17) have been simulated. The Wigner-Seitz cell criterion has been used to identify the produced Frenkel pairs. The results show a marked difference between collisions observed in SCs and those in BC structures. The numbers of vacancies and interstitials are found to be significantly higher in BC structures than those found in SCs. The number of point defects exhibits a power relationship with the PKA energies; however, the Cr concentration does not seem to have any influence on the number of survived point defects. In BC models, a large fraction of the total survived point defects (between 59% and 93%) tends accumulate at the GBs, which seem to trap the generated point defects. The BC structure with Σ17 GB is found to trap more defects than Σ5 and Σ13 GBs. The defect trapping is found to be dictated by the crystallographic parameters of the GBs. For all studied GBs, self-interstitial atoms (SIAs) are easily trapped within the GB region than vacancies. An analysis of defect composition reveals an enrichment of Cr in SIAs, and in BC cases, more than half of the Cr-SIAs are found to be located within the GB region.

Ab initio phonon point defect scattering and thermal transport in graphene

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

Polanco, Carlos A.; Lindsay, Lucas R.

Here, we study the scattering of phonons from point defects and their effect on lattice thermal conductivity κ using a parameter-free ab initio Green's function methodology. Specifically, we focus on the scattering of phonons by boron (B), nitrogen (N), and phosphorus substitutions as well as single- and double-carbon vacancies in graphene. We show that changes of the atomic structure and harmonic interatomic force constants locally near defects govern the strength and frequency trends of the scattering of out-of-plane acoustic (ZA) phonons, the dominant heat carriers in graphene. ZA scattering rates due to N substitutions are nearly an order of magnitudemore » smaller than those for B defects despite having similar mass perturbations. Furthermore, ZA phonon scattering rates from N defects decrease with increasing frequency in the lower-frequency spectrum in stark contrast to expected trends from simple models. ZA phonon-vacancy scattering rates are found to have a significantly softer frequency dependence (~ω 0) in graphene than typically employed in phenomenological models. The rigorous Green's function calculations demonstrate that typical mass-defect models do not adequately describe ZA phonon-defect scattering rates. Our ab initio calculations capture well the trend of κ vs vacancy density from experiments, though not the magnitudes. In conclusion, this work elucidates important insights into phonon-defect scattering and thermal transport in graphene, and demonstrates the applicability of first-principles methods toward describing these properties in imperfect materials.« less

Ab initio phonon point defect scattering and thermal transport in graphene

DOE PAGES

Polanco, Carlos A.; Lindsay, Lucas R.

2018-01-04

Here, we study the scattering of phonons from point defects and their effect on lattice thermal conductivity κ using a parameter-free ab initio Green's function methodology. Specifically, we focus on the scattering of phonons by boron (B), nitrogen (N), and phosphorus substitutions as well as single- and double-carbon vacancies in graphene. We show that changes of the atomic structure and harmonic interatomic force constants locally near defects govern the strength and frequency trends of the scattering of out-of-plane acoustic (ZA) phonons, the dominant heat carriers in graphene. ZA scattering rates due to N substitutions are nearly an order of magnitudemore » smaller than those for B defects despite having similar mass perturbations. Furthermore, ZA phonon scattering rates from N defects decrease with increasing frequency in the lower-frequency spectrum in stark contrast to expected trends from simple models. ZA phonon-vacancy scattering rates are found to have a significantly softer frequency dependence (~ω 0) in graphene than typically employed in phenomenological models. The rigorous Green's function calculations demonstrate that typical mass-defect models do not adequately describe ZA phonon-defect scattering rates. Our ab initio calculations capture well the trend of κ vs vacancy density from experiments, though not the magnitudes. In conclusion, this work elucidates important insights into phonon-defect scattering and thermal transport in graphene, and demonstrates the applicability of first-principles methods toward describing these properties in imperfect materials.« less

Band Structure Characteristics of Nacreous Composite Materials with Various Defects

NASA Astrophysics Data System (ADS)

Yin, J.; Zhang, S.; Zhang, H. W.; Chen, B. S.

2016-06-01

Nacreous composite materials have excellent mechanical properties, such as high strength, high toughness, and wide phononic band gap. In order to research band structure characteristics of nacreous composite materials with various defects, supercell models with the Brick-and-Mortar microstructure are considered. An efficient multi-level substructure algorithm is employed to discuss the band structure. Furthermore, two common systems with point and line defects and varied material parameters are discussed. In addition, band structures concerning straight and deflected crack defects are calculated by changing the shear modulus of the mortar. Finally, the sensitivity of band structures to the random material distribution is presented by considering different volume ratios of the brick. The results reveal that the first band gap of a nacreous composite material is insensitive to defects under certain conditions. It will be of great value to the design and synthesis of new nacreous composite materials for better dynamic properties.

Thermal defect annealing of swift heavy ion irradiated ThO2

NASA Astrophysics Data System (ADS)

Palomares, Raul I.; Tracy, Cameron L.; Neuefeind, Joerg; Ewing, Rodney C.; Trautmann, Christina; Lang, Maik

2017-08-01

Isochronal annealing, neutron total scattering, and Raman spectroscopy were used to characterize the structural recovery of polycrystalline ThO2 irradiated with 2-GeV Au ions to a fluence of 1 × 1013 ions/cm2. Neutron diffraction patterns show that the Bragg signal-to-noise ratio increases and the unit cell parameter decreases as a function of isochronal annealing temperature, with the latter reaching its pre-irradiation value by 750 °C. Diffuse neutron scattering and Raman spectroscopy measurements indicate that an isochronal annealing event occurs between 275-425 °C. This feature is attributed to the annihilation of oxygen point defects and small oxygen defect clusters.

Characterization of Initial Parameter Information for Lifetime Prediction of Electronic Devices.

PubMed

Li, Zhigang; Liu, Boying; Yuan, Mengxiong; Zhang, Feifei; Guo, Jiaqiang

2016-01-01

Newly manufactured electronic devices are subject to different levels of potential defects existing among the initial parameter information of the devices. In this study, a characterization of electromagnetic relays that were operated at their optimal performance with appropriate and steady parameter values was performed to estimate the levels of their potential defects and to develop a lifetime prediction model. First, the initial parameter information value and stability were quantified to measure the performance of the electronics. In particular, the values of the initial parameter information were estimated using the probability-weighted average method, whereas the stability of the parameter information was determined by using the difference between the extrema and end points of the fitting curves for the initial parameter information. Second, a lifetime prediction model for small-sized samples was proposed on the basis of both measures. Finally, a model for the relationship of the initial contact resistance and stability over the lifetime of the sampled electromagnetic relays was proposed and verified. A comparison of the actual and predicted lifetimes of the relays revealed a 15.4% relative error, indicating that the lifetime of electronic devices can be predicted based on their initial parameter information.

Characterization of Initial Parameter Information for Lifetime Prediction of Electronic Devices

PubMed Central

Li, Zhigang; Liu, Boying; Yuan, Mengxiong; Zhang, Feifei; Guo, Jiaqiang

2016-01-01

Newly manufactured electronic devices are subject to different levels of potential defects existing among the initial parameter information of the devices. In this study, a characterization of electromagnetic relays that were operated at their optimal performance with appropriate and steady parameter values was performed to estimate the levels of their potential defects and to develop a lifetime prediction model. First, the initial parameter information value and stability were quantified to measure the performance of the electronics. In particular, the values of the initial parameter information were estimated using the probability-weighted average method, whereas the stability of the parameter information was determined by using the difference between the extrema and end points of the fitting curves for the initial parameter information. Second, a lifetime prediction model for small-sized samples was proposed on the basis of both measures. Finally, a model for the relationship of the initial contact resistance and stability over the lifetime of the sampled electromagnetic relays was proposed and verified. A comparison of the actual and predicted lifetimes of the relays revealed a 15.4% relative error, indicating that the lifetime of electronic devices can be predicted based on their initial parameter information. PMID:27907188

Thermally promoted evolution of open-volume defects and Cu precipitates in the deformed FeCu alloys

NASA Astrophysics Data System (ADS)

Jin, Shuoxue; Cao, Xingzhong; Cheng, Guodong; Lian, Xiangyu; Zhu, Te; Zhang, Peng; Yu, Runsheng; Wang, Baoyi

2018-04-01

We have studied the effect of isothermal annealing on the evolution of the open-volume defect and the Cu precipitate in deformed Fe0.15Cu, Fe0.3Cu and Fe0.6Cu alloys. Using the coincidence Doppler broadening, positron annihilation lifetime and the S-W couples, the evolution of local electronic circumstance around the annihilation sites, open-volume defects and interaction between open-volume defects and Cu precipitates were measured as a function of the isothermal annealing temperatures. Cold rolling deformation induced an obvious increment in S parameters due to the formation of open-volume defects. Annealing not only resulted in gradual recovery of open-volume defects and Cu thermal precipitation, but also promoted the combination and interaction between defects and Cu precipitates. The interaction between open-volume defects and Cu precipitates was revealed clearly by the view point of S-W relationship. The S-W interaction for the different CumVn complexes was also calculated theoretically by MIKA-Doppler, which supports our experimental observations qualitatively. The results indicate that open-volume defects were formed first after cold rolling, followed by the Cu precipitation and recovery of open-volume defects, Cu precipitates recovered at the end. It is interesting that the trajectory of (S, W) points with increasing annealing temperature formed a similar closed "Parallelogram" shape. It is benefit for revealing the behavior of Cu thermal precipitation and their evolution in various Cu-bearing steels under thermal treatment. In addition, we also investigated the Cu content effect on the Cu precipitation in FeCu alloys, and the Cu precipitate phenomenon was enhanced in higher Cu content alloys.

Identification of superficial defects in reconstructed 3D objects using phase-shifting fringe projection

NASA Astrophysics Data System (ADS)

Madrigal, Carlos A.; Restrepo, Alejandro; Branch, John W.

2016-09-01

3D reconstruction of small objects is used in applications of surface analysis, forensic analysis and tissue reconstruction in medicine. In this paper, we propose a strategy for the 3D reconstruction of small objects and the identification of some superficial defects. We applied a technique of projection of structured light patterns, specifically sinusoidal fringes and an algorithm of phase unwrapping. A CMOS camera was used to capture images and a DLP digital light projector for synchronous projection of the sinusoidal pattern onto the objects. We implemented a technique based on a 2D flat pattern as calibration process, so the intrinsic and extrinsic parameters of the camera and the DLP were defined. Experimental tests were performed in samples of artificial teeth, coal particles, welding defects and surfaces tested with Vickers indentation. Areas less than 5cm were studied. The objects were reconstructed in 3D with densities of about one million points per sample. In addition, the steps of 3D description, identification of primitive, training and classification were implemented to recognize defects, such as: holes, cracks, roughness textures and bumps. We found that pattern recognition strategies are useful, when quality supervision of surfaces has enough quantities of points to evaluate the defective region, because the identification of defects in small objects is a demanding activity of the visual inspection.

Effect of point defects on the thermal conductivity of UO2: molecular dynamics simulations

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

Liu, Xiang-Yang; Stanek, Christopher Richard; Andersson, Anders David Ragnar

2015-07-21

The thermal conductivity of uranium dioxide (UO 2) fuel is an important materials property that affects fuel performance since it is a key parameter determining the temperature distribution in the fuel, thus governing, e.g., dimensional changes due to thermal expansion, fission gas release rates, etc. [1] The thermal conductivity of UO 2 nuclear fuel is also affected by fission gas, fission products, defects, and microstructural features such as grain boundaries. Here, molecular dynamics (MD) simulations are carried out to determine quantitatively, the effect of irradiation induced point defects on the thermal conductivity of UO 2, as a function of defectmore » concentrations, for a range of temperatures, 300 – 1500 K. The results will be used to develop enhanced continuum thermal conductivity models for MARMOT and BISON by INL. These models express the thermal conductivity as a function of microstructure state-variables, thus enabling thermal conductivity models with closer connection to the physical state of the fuel [2].« less

Refractive Index of III-metal-polar and N-polar AlGaN Waveguides Grown by Metal Organic Chemical Vapor Deposition

DTIC Science & Technology

2013-06-03

traditional birefringent materials is the wide bandgap semiconductor AlGaN. This semiconductor belongs to the 6 mm point group, and thus, has five non...effi- ciency of the SHG structure. As the two different polar surfa- ces incorporate point defects at a different rate during growth,25,26 the...diffraction in a triple axis geometry to determine the c-lattice parameter through the use of the (002) symmetric reflection and relating it to com

Trapping of drops by wetting defects

PubMed Central

't Mannetje, Dieter; Ghosh, Somnath; Lagraauw, Rudy; Otten, Simon; Pit, Arjen; Berendsen, Christian; Zeegers, Jos; van den Ende, Dirk; Mugele, Frieder

2014-01-01

Controlling the motion of drops on solid surfaces is crucial in many natural phenomena and technological processes including the collection and removal of rain drops, cleaning technology and heat exchangers. Topographic and chemical heterogeneities on solid surfaces give rise to pinning forces that can capture and steer drops in desired directions. Here we determine general physical conditions required for capturing sliding drops on an inclined plane that is equipped with electrically tunable wetting defects. By mapping the drop dynamics on the one-dimensional motion of a point mass, we demonstrate that the trapping process is controlled by two dimensionless parameters, the trapping strength measured in units of the driving force and the ratio between a viscous and an inertial time scale. Complementary experiments involving superhydrophobic surfaces with wetting defects demonstrate the general applicability of the concept. Moreover, we show that electrically tunable defects can be used to guide sliding drops along actively switchable tracks—with potential applications in microfluidics. PMID:24721935

Imaging atomic-scale effects of high-energy ion irradiation on superconductivity and vortex pinning in Fe(Se,Te).

PubMed

Massee, Freek; Sprau, Peter Oliver; Wang, Yong-Lei; Davis, J C Séamus; Ghigo, Gianluca; Gu, Genda D; Kwok, Wai-Kwong

2015-05-01

Maximizing the sustainable supercurrent density, J C, is crucial to high-current applications of superconductivity. To achieve this, preventing dissipative motion of quantized vortices is key. Irradiation of superconductors with high-energy heavy ions can be used to create nanoscale defects that act as deep pinning potentials for vortices. This approach holds unique promise for high-current applications of iron-based superconductors because J C amplification persists to much higher radiation doses than in cuprate superconductors without significantly altering the superconducting critical temperature. However, for these compounds, virtually nothing is known about the atomic-scale interplay of the crystal damage from the high-energy ions, the superconducting order parameter, and the vortex pinning processes. We visualize the atomic-scale effects of irradiating FeSe x Te1-x with 249-MeV Au ions and find two distinct effects: compact nanometer-sized regions of crystal disruption or "columnar defects," plus a higher density of single atomic site "point" defects probably from secondary scattering. We directly show that the superconducting order is virtually annihilated within the former and suppressed by the latter. Simultaneous atomically resolved images of the columnar crystal defects, the superconductivity, and the vortex configurations then reveal how a mixed pinning landscape is created, with the strongest vortex pinning occurring at metallic core columnar defects and secondary pinning at clusters of point-like defects, followed by collective pinning at higher fields.

Cobalt related defect levels in silicon analyzed by temperature- and injection-dependent lifetime spectroscopy

NASA Astrophysics Data System (ADS)

Diez, S.; Rein, S.; Roth, T.; Glunz, S. W.

2007-02-01

Temperature- and injection-dependent lifetime spectroscopy (TIDLS) as a method to characterize point defects in silicon with several energy levels is demonstrated. An intentionally cobalt-contaminated p-type wafer was investigated by means of lifetime measurements performed at different temperatures up to 151°C. Two defect energy levels were required to model the lifetime curves on basis of the Shockley-Read-Hall statistics. The detailed analysis is based on the determination of the recently introduced defect parameter solution surface (DPSS) in order to extract the underlying defect parameters. A unique solution has been found for a deep defect level located in the upper band gap half with an energy depth of EC-Et=0.38±0.01eV, with a corresponding ratio of capture cross sections k =σn/σp=0.16 within the interval of uncertainty of 0.06-0.69. Additionally, a deep donor level in the lower band gap half known from the literature could be assigned to a second energy level within the DPSS analysis at Et-EV=0.41±0.02eV with a corresponding ratio of capture cross sections k =σn/σp=16±3. An investigation of the temperature dependence of the capture cross section for electrons suggests that the underlying recombination process of the defect in the lower band gap half is driven by a two stage cascade capture with an activation energy of ΔE =52±2meV. These results show that TIDLS in combination with DPSS analysis is a powerful method to characterize even multiple defect levels that are affecting carrier recombination lifetime in parallel.

Study on the intrinsic defects in tin oxide with first-principles method

NASA Astrophysics Data System (ADS)

Sun, Yu; Liu, Tingyu; Chang, Qiuxiang; Ma, Changmin

2018-04-01

First-principles and thermodynamic methods are used to study the contribution of vibrational entropy to defect formation energy and the stability of the intrinsic point defects in SnO2 crystal. According to thermodynamic calculation results, the contribution of vibrational entropy to defect formation energy is significant and should not be neglected, especially at high temperatures. The calculated results indicate that the oxygen vacancy is the major point defect in undoped SnO2 crystal, which has a higher concentration than that of the other point defect. The property of negative-U is put forward in SnO2 crystal. In order to determine the most stable defects much clearer under different conditions, the most stable intrinsic defect as a function of Fermi level, oxygen partial pressure and temperature are described in the three-dimensional defect formation enthalpy diagrams. The diagram visually provides the most stable point defects under different conditions.

Deposition and properties of Fe(Se,Te) thin films on vicinal CaF2 substrates

NASA Astrophysics Data System (ADS)

Bryja, Hagen; Hühne, Ruben; Iida, Kazumasa; Molatta, Sebastian; Sala, Alberto; Putti, Marina; Schultz, Ludwig; Nielsch, Kornelius; Hänisch, Jens

2017-11-01

We report on the growth of epitaxial Fe1+δ Se0.5Te0.5 thin films on 0°, 5°, 10°, 15° and 20° vicinal cut CaF2 single crystals by pulsed laser deposition. In situ electron and ex situ x-ray diffraction studies reveal a tilted growth of the Fe1+δ Se0.5Te0.5 films, whereby under optimized deposition conditions the c-axis alignment coincides with the substrate [001] tilted axis up to a vicinal angle of 10°. Atomic force microscopy shows a flat island growth for all films. From resistivity measurements in longitudinal and transversal directions, the ab- and c-axis components of resistivity are derived and the mass anisotropy parameter is determined. Analysis of the critical current density indicates that no effective c-axis correlated defects are generated by vicinal growth, and pinning by normal point core defects dominates. However, for H∣∣ab the effective pinning centers change from surface defects to point core defects near the superconducting transition due to the vicinal cut. Furthermore, we show in angular-dependent critical current density data a shift of the ab-planes maxima position with the magnetic field strength.

Defect quasi Fermi level control-based CN reduction in GaN: Evidence for the role of minority carriers

NASA Astrophysics Data System (ADS)

Reddy, Pramod; Kaess, Felix; Tweedie, James; Kirste, Ronny; Mita, Seiji; Collazo, Ramon; Sitar, Zlatko

2017-10-01

Compensating point defect reduction in wide bandgap semiconductors is possible by above bandgap illumination based defect quasi Fermi level (dQFL) control. The point defect control technique employs excess minority carriers that influence the dQFL of the compensator, increase the corresponding defect formation energy, and consequently are responsible for point defect reduction. Previous studies on various defects in GaN and AlGaN have shown good agreement with the theoretical model, but no direct evidence for the role of minority carriers was provided. In this work, we provide direct evidence for the role of minority carriers in reducing point defects by studying the predicted increase in work done against defect (CN-1) formation with the decrease in the Fermi level (free carrier concentration) in Si doped GaN at a constant illumination intensity. Comparative defect photoluminescence measurements on illuminated and dark regions of GaN show an excellent quantitative agreement with the theory by exhibiting a greater reduction in yellow luminescence attributed to CN-1 at lower doping, thereby providing conclusive evidence for the role of the minority carriers in Fermi level control-based point defect reduction.

Photoluminescence emission of nanoporous anodic aluminum oxide films prepared in phosphoric acid

PubMed Central

2012-01-01

The photoluminescence emission of nanoporous anodic aluminum oxide films formed in phosphoric acid is studied in order to explore their defect-based subband electronic structure. Different excitation wavelengths are used to identify most of the details of the subband states. The films are produced under different anodizing conditions to optimize their emission in the visible range. Scanning electron microscopy investigations confirm pore formation in the produced layers. Gaussian analysis of the emission data indicates that subband states change with anodizing parameters, and various point defects can be formed both in the bulk and on the surface of these nanoporous layers during anodizing. PMID:23272786

Formation Energies of Native Point Defects in Strained-Layer Superlattices (Postprint)

DTIC Science & Technology

2017-06-05

AFRL-RX-WP-JA-2017-0217 FORMATION ENERGIES OF NATIVE POINT DEFECTS IN STRAINED-LAYER SUPERLATTICES (POSTPRINT) Zhi-Gang Yu...2016 Interim 11 September 2013 – 5 November 2016 4. TITLE AND SUBTITLE FORMATION ENERGIES OF NATIVE POINT DEFECTS IN STRAINED-LAYER SUPERLATTICES...native point defect (NPD) formation energies and absence of mid-gap levels. In this Letter we use first-principles calculations to study the formation

Formation Energies of Native Point Defects in Strained layer Superlattices (Postprint)

DTIC Science & Technology

2017-06-05

AFRL-RX-WP-JA-2017-0440 FORMATION ENERGIES OF NATIVE POINT DEFECTS IN STRAINED-LAYER SUPERLATTICES (POSTPRINT) Zhi Gang Yu...2017 Interim 11 September 2013 – 31 May 2017 4. TITLE AND SUBTITLE FORMATION ENERGIES OF NATIVE POINT DEFECTS IN STRAINED-LAYER SUPERLATTICES...Hamiltonian, tight-binding Hamiltonian, and Green’s function techniques to obtain energy levels arising from native point defects (NPDs) in InAs-GaSb and

Lithium-ion drifting: Application to the study of point defects in floating-zone silicon

NASA Technical Reports Server (NTRS)

Walton, J. T.; Wong, Y. K.; Zulehner, W.

1997-01-01

The use of lithium-ion (Li(+)) drifting to study the properties of point defects in p-type Floating-Zone (FZ) silicon crystals is reported. The Li(+) drift technique is used to detect the presence of vacancy-related defects (D defects) in certain p-type FZ silicon crystals. SUPREM-IV modeling suggests that the silicon point defect diffusivities are considerably higher than those commonly accepted, but are in reasonable agreement with values recently proposed. These results demonstrate the utility of Li(+) drifting in the study of silicon point defect properties in p-type FZ crystals. Finally, a straightforward measurement of the Li(+) compensation depth is shown to yield estimates of the vacancy-related defect concentration in p-type FZ crystals.

Preface of 16th International conference on Defects, Recognition, Imaging and Physics in Semiconductors

NASA Astrophysics Data System (ADS)

Yang, Deren; Xu, Ke

2016-11-01

The 16th International conference on Defects-Recognition, Imaging and Physics in Semiconductors (DRIP-XVI) was held at the Worldhotel Grand Dushulake in Suzhou, China from 6th to 10th September 2015, around the 30th anniversary of the first DRIP conference. It was hosted by the Suzhou Institute of Nano-tech and Nano-bionics (SINANO), Chinese Academy of Sciences. On this occasion, about one hundred participants from nineteen countries attended the event. And a wide range of subjects were addressed during the conference: physics of point and extended defects in semiconductors: origin, electrical, optical and magnetic properties of defects; diagnostics techniques of crystal growth and processing of semiconductor materials (in-situ and process control); device imaging and mapping to evaluate performance and reliability; defect analysis in degraded optoelectronic and electronic devices; imaging techniques and instruments (proximity probe, x-ray, electron beam, non-contact electrical, optical and thermal imaging techniques, etc.); new frontiers of atomic-scale-defect assessment (STM, AFM, SNOM, ballistic electron energy microscopy, TEM, etc.); new approaches for multi-physic-parameter characterization with Nano-scale space resolution. Within these subjects, there were 58 talks, of which 18 invited, and 50 posters.

Investigation of Oxygen Diffusion in Irradiated UO2 with MD Simulation

NASA Astrophysics Data System (ADS)

Günay, Seçkin D.

2016-11-01

In this study, irradiated UO2 is analyzed by atomistic simulation method to obtain diffusion coefficient of oxygen ions. For this purpose, a couple of molecular dynamics (MD) supercells containing Frenkel, Schottky, vacancy and interstitial types for both anion and cation defects is constructed individually. Each of their contribution is used to calculate the total oxygen diffusion for both intrinsic and extrinsic ranges. The results display that irradiation-induced defects contribute the most to the overall oxygen diffusion at temperatures below 800-1,200 K. This result is quite sensible because experimental data shows that, from room temperature to about 1,500 K, irradiation-induced swelling decreases and irradiated UO2 lattice parameter is gradually recovered because defects annihilate each other. Another point is that, concentration of defects enhances the irradiation-induced oxygen diffusion. Irradiation type also has the similar effect, namely oxygen diffusion in crystals irradiated with α-particles is more than the crystals irradiated with neutrons. Dynamic Frenkel defects dominate the oxygen diffusion data above 1,500—1,800 K. In all these temperature ranges, thermally induced Frenkel defects make no significant contribution to overall oxygen diffusion.

Evaluation of physico-chemical characteristics of groundwater of Company Bagh pumping station and its six distribution points in old Jammu City, India.

PubMed

Khajuria, Meenakshi; Dutta, S P S

2011-10-01

To assess water quality of Company Bagh pumping station and its six distribution points, viz. Parade Ground, Mohalla Paharian, Purani Mandi, Malhotrian Street, Raghunathpura and Hari Market in old Jammu city of India, water parameters viz. temperature, turbidity, pH, electrical conductivity, free carbon dioxide, dissolved oxygen, biochemical oxygen demand, chemical oxygen demand, bicarbonate, chloride, calcium, magnesium, total hardness, sodium, potassium, sulphate, silicate, nitrate, phosphate, iron, copper, zinc, lead and chromium were analyzed during the years 2000-2001/2001-2002. There was alteration in water quality parameters in the distribution system caused by entry of sewage, soil, etc. through dislocation, cracks, valve regulators/turncock, defective joints, breakage, etc. in the pipes through crossing and deposits of biofilms inside the pipes, dead ends and their degradation through microbes. Comparison of water quality with National and International Standards revealed that all the parameters were within permissible limits of drinking water standards. Water Quality Index (WQI) of various physico-chemical parameters revealed that the water of Company Bagh pumping station and its six distribution points was fit for human consumption as it was found under the category of good (WQI < 50).

Quench in the 1D Bose-Hubbard model: Topological defects and excitations from the Kosterlitz-Thouless phase transition dynamics

PubMed Central

Dziarmaga, Jacek; Zurek, Wojciech H.

2014-01-01

Kibble-Zurek mechanism (KZM) uses critical scaling to predict density of topological defects and other excitations created in second order phase transitions. We point out that simply inserting asymptotic critical exponents deduced from the immediate vicinity of the critical point to obtain predictions can lead to results that are inconsistent with a more careful KZM analysis based on causality – on the comparison of the relaxation time of the order parameter with the “time distance” from the critical point. As a result, scaling of quench-generated excitations with quench rates can exhibit behavior that is locally (i.e., in the neighborhood of any given quench rate) well approximated by the power law, but with exponents that depend on that rate, and that are quite different from the naive prediction based on the critical exponents relevant for asymptotically long quench times. Kosterlitz-Thouless scaling (that governs e.g. Mott insulator to superfluid transition in the Bose-Hubbard model in one dimension) is investigated as an example of this phenomenon. PMID:25091996

Energetics of defects formation and oxygen migration in pyrochlore compounds from first principles calculations

NASA Astrophysics Data System (ADS)

Li, Yan; Kowalski, Piotr M.

2018-07-01

In order to get better understanding of the selective order-disorder transition in pyrochlore compounds, using ab initio methods we calculated the formation energies of coupled cation anti-site and anion Frenkel pair defects and the energy barriers for the oxygen migration for number of families of A2B2 O7 pyrochlore-type compounds. While these parameters have been previously computed with force field-based methods, the ab initio results provide more reliable values that can be confidently used in subsequent analysis. We found a fairly good correlation between the formation energies of the coupled defects and the stability field of pyrochlores. In line with previous studies, the compounds that crystallize in defect fluorite structure are found to have smaller values of coupled defect formation energies than those crystallizing in the pyrochlore phase, although the correlation is not that sharp as in the case of isolated anion Frenkel pair defect. The investigation of the energy barriers for the oxygen migration shows that it is not a good, sole indicator of the tendency of the order-disorder phase transition in pyrochlores. However, we found that the oxygen migration barrier is reduced in the presence of the cation antisite defect. This points at disordering-induced enhancement of oxygen diffusion in pyrochlore compounds.

Effective scheme to determine accurate defect formation energies and charge transition levels of point defects in semiconductors

NASA Astrophysics Data System (ADS)

Yao, Cang Lang; Li, Jian Chen; Gao, Wang; Tkatchenko, Alexandre; Jiang, Qing

2017-12-01

We propose an effective method to accurately determine the defect formation energy Ef and charge transition level ɛ of the point defects using exclusively cohesive energy Ecoh and the fundamental band gap Eg of pristine host materials. We find that Ef of the point defects can be effectively separated into geometric and electronic contributions with a functional form: Ef=χ Ecoh+λ Eg , where χ and λ are dictated by the geometric and electronic factors of the point defects (χ and λ are defect dependent). Such a linear combination of Ecoh and Eg reproduces Ef with an accuracy better than 5% for electronic structure methods ranging from hybrid density-functional theory (DFT) to many-body random-phase approximation (RPA) and experiments. Accordingly, ɛ is also determined by Ecoh/Eg and the defect geometric/electronic factors. The identified correlation is rather general for monovacancies and interstitials, which holds in a wide variety of semiconductors covering Si, Ge, phosphorenes, ZnO, GaAs, and InP, and enables one to obtain reliable values of Ef and ɛ of the point defects for RPA and experiments based on semilocal DFT calculations.

Elastic dipoles of point defects from atomistic simulations

NASA Astrophysics Data System (ADS)

Varvenne, Céline; Clouet, Emmanuel

2017-12-01

The interaction of point defects with an external stress field or with other structural defects is usually well described within continuum elasticity by the elastic dipole approximation. Extraction of the elastic dipoles from atomistic simulations is therefore a fundamental step to connect an atomistic description of the defect with continuum models. This can be done either by a fitting of the point-defect displacement field, by a summation of the Kanzaki forces, or by a linking equation to the residual stress. We perform here a detailed comparison of these different available methods to extract elastic dipoles, and show that they all lead to the same values when the supercell of the atomistic simulations is large enough and when the anharmonic region around the point defect is correctly handled. But, for small simulation cells compatible with ab initio calculations, only the definition through the residual stress appears tractable. The approach is illustrated by considering various point defects (vacancy, self-interstitial, and hydrogen solute atom) in zirconium, using both empirical potentials and ab initio calculations.

Using the methods of radiospectroscopy (EPR, NMR) to study the nature of the defect structure of solid solutions based on lead zirconate titanate (PZT).

PubMed

Bykov, Igor; Zagorodniy, Yuriy; Yurchenko, Lesya; Korduban, Alexander; Nejezchleb, Karel; Trachevsky, Vladimir; Dimza, Vilnis; Jastrabik, Lubomir; Dejneka, Alexander

2014-08-01

The nature of intrinsic and impurity point defects in lead zirconate titanate (PZT) ceramics has been explored. Using electron paramagnetic resonance (EPR), nuclear magnetic resonance (NMR), and X-ray photoelectron spectroscopy (XPS) methods, several impurity sites have been identified in the materials, including the Fe(3+)-oxygen vacancy (VO) complex and Pb ions. Both of these centers are incorporated into the PZT lattice. The Fe(3+) –VО paramagnetic complex serves as a sensitive probe of the local crystal field in the ceramic; the symmetry of this defect roughly correlates with PZT phase diagram as the composition is varied from PbTiO3 to PbZrO3. NMR spectra (207)Pb in PbTiO3, PbZrO3, and PZT with iron content from 0 to 0.4 wt% showed that increasing the iron concentration leads to a distortion of the crystal structure and to improvement of the electrophysical parameters of the piezoceramics. This is due to the formation of a phase which has a higher symmetry, but at high concentrations of iron (>0.4 wt%), it leads to sharp degradation of electrophysical parameters.

Proton-irradiation induced defects in modified 310S steels characterized with positron annihilation spectroscopy and transmission electron microscopy

NASA Astrophysics Data System (ADS)

Zhang, Weiping; Shen, Zhenyu; Tang, Rui; Jin, Suoxue; Song, Yaoxiang; Long, Yunxiang; Wei, Yaxia; Zhou, Xiong; Chen, Cheng; Guo, Liping

2018-07-01

An effective method to improve the irradiation resistance of austenitic stainless steels is adding oversized solutes into steels. In this work, the irradiation resistances of two type of modified 310S steels, in one of which Zr was added and in another Nb, Ta, and W were added, were investigated by proton irradiations at 563 K. Irradiation induced vacancy-type defects was characterized with positron annihilation spectroscopy (PAS), while dislocation loops and bubbles whose size are greater than 1 nm are characterized with transmission electron microscopy (TEM). It is found that the relative S parameter ΔS/S extracted from PAS is more effective than S parameter in evaluating the quantity of vacancy-type defects. It was revealed from ΔS/S that more vacancy-type defects produced in (Nb, Ta, W)-added steels than that in Zr-added steels, and this trend became more obvious with the dose increasing. S-W curves reveal that proton irradiation induced two kinds of vacancy-type defects, i.e. vacancy clusters and proton-vacancy clusters. TEM observation shows that the density of small bubbles induced by proton in (Nb, Ta, W)-added steels is much higher than that in Zr-added steels. Both 1/3 <1 1 1> and 1/2 <1 1 0> dislocation loops were observed with TEM in all of the specimens. The mean size and number density of dislocation loops in (Nb, Ta, W)-added steels are slightly larger than that in Zr-added steels, and increased with increasing irradiation dose. Both PAS and TEM observations shows that irradiation damage in Zr-added steels is less serious than that (Nb, Ta, W)-added steels, and the possible mechanisms are discussed through the enhancement of point defect recombination by oversized solute atoms.

Point Defect Properties of Cd(Zn)Te and TlBr for Room-Temperature Gamma Radiation Detectors

NASA Astrophysics Data System (ADS)

Lordi, Vincenzo

2013-03-01

The effects of various crystal defects in CdTe, Cd1-xZnxTe (CZT), and TlBr are critical for their performance as room-temperature gamma radiation detectors. We use predictive first principles theoretical methods to provide fundamental, atomic scale understanding of the defect properties of these materials to enable design of optimal growth and processing conditions, such as doping, annealing, and stoichiometry. Several recent cases will be reviewed, including (i) accurate calculations of the thermodynamic and electronic properties of native point defects and point defect complexes in CdTe and CZT; (ii) the effects of Zn alloying on the native point defect properties of CZT; (iii) point defect diffusion and binding related to Te clustering in Cd(Zn)Te; (iv) the profound effect of native point defects--principally vacancies--on the intrinsic material properties of TlBr, particularly electronic and ionic conductivity; (v) tailored doping of TlBr to independently control the electronic and ionic conductivity; and (vi) the effects of metal impurities on the electronic properties and device performance of TlBr detectors. Prepared by LLNL under Contract DE-AC52-07NA27344 with support from the National Nuclear Security Administration Office of Nonproliferation and Verification Research and Development NA-22.

Limitation of Shrinkage Porosity in Aluminum Rotor Die Casting

NASA Astrophysics Data System (ADS)

Kim, Young-Chan; Choi, Se-Weon; Kim, Cheol-Woo; Cho, Jae-Ik; Lee, Sung-Ho; Kang, Chang-Seog

Aluminum rotor prone to have many casting defects especially large amount of air and shrinkage porosity, which caused eccentricity, loss and noise during motor operation. Many attempts have been made to develop methods of shrinkage porosity control, but still there are some problems to solve. In this research, the process of vacuum squeeze die casting is proposed for limitation of defects. The 6 pin point gated dies which were in capable of local squeeze at the end ring were used. Influences of filling patterns on HPDC were evaluated and the important process control parameters were high injection speed, squeeze length, venting and process conditions. By using local squeeze and vacuum during filling and solidification, air and shrinkage porosity were significantly reduced and the feeding efficiency at the upper end ring was improved 10%. As a result of controlling the defects, the dynamometer test showed improved motor efficiency by more than 4%.

Role of pre-existing point defects on primary damage production and amorphization in silicon carbide (β-SiC)

NASA Astrophysics Data System (ADS)

Sahoo, Deepak Ranjan; Szlufarska, Izabela; Morgan, Dane; Swaminathan, Narasimhan

2018-01-01

Molecular dynamics simulations of displacement cascades were conducted to study the effect of point defects on the primary damage production in β-SiC. Although all types of point defects and Frenkel pairs were considered, Si interstitials and Si Frenkel pairs were unstable and hence excluded from the cascade studies. Si (C) vacancies had the maximum influence, enhancing C (Si) antisites and suppressing C interstitial production, when compared to the sample without any defects. The intracascade recombination mechanisms, in the presence of pre-existing defects, is explored by examining the evolution of point defects during the cascade. To ascertain the role of the unstable Si defects on amorphization, simulations involving explicit displacements of Si atoms were conducted. The dose to amorphization with only Si displacements was much lower than what was observed with only C displacements. The release of elastic energy accumulated due to Si defects, is found to be the amorphizing mechanism.

Identifying and counting point defects in carbon nanotubes.

PubMed

Fan, Yuwei; Goldsmith, Brett R; Collins, Philip G

2005-12-01

The prevailing conception of carbon nanotubes and particularly single-walled carbon nanotubes (SWNTs) continues to be one of perfectly crystalline wires. Here, we demonstrate a selective electrochemical method that labels point defects and makes them easily visible for quantitative analysis. High-quality SWNTs are confirmed to contain one defect per 4 microm on average, with a distribution weighted towards areas of SWNT curvature. Although this defect density compares favourably to high-quality, silicon single-crystals, the presence of a single defect can have tremendous electronic effects in one-dimensional conductors such as SWNTs. We demonstrate a one-to-one correspondence between chemically active point defects and sites of local electronic sensitivity in SWNT circuits, confirming the expectation that individual defects may be critical to understanding and controlling variability, noise and chemical sensitivity in SWNT electronic devices. By varying the SWNT synthesis technique, we further show that the defect spacing can be varied over orders of magnitude. The ability to detect and analyse point defects, especially at very low concentrations, indicates the promise of this technique for quantitative process analysis, especially in nanoelectronics development.

Clusters of Point Defects Near Dislocations as a Tool to Control CdZnTe Electrical Parameters by Ultrasound

NASA Astrophysics Data System (ADS)

Olikh, Ya. M.; Tymochko, M. D.; Olikh, O. Ya.; Shenderovsky, V. A.

2018-05-01

We studied the temperature dependence (77-300 K) of the electron concentration and mobility using the Hall method under ultrasound (the acoustic Hall method) to determine the mechanisms by which ultrasound influences the electrical activity of near-dislocation clusters in n-type low-ohmic Cd1-x Zn x Te single crystals (N Cl ≈ 1024 m-3; x = 0; 0.04) with different dislocation density (0.4-5.1) × 1010 m-2. Changes in electrophysical parameters were found to occur as a function of temperature and ultrasound intensity. To evaluate the relative contribution of different charge carrier scattering mechanisms (lattice scattering, ionized impurity scattering, neutral impurity scattering, and dislocation scattering) and their change under ultrasound, a differential evolution method was used. This method made it possible to analyze experimental mobility μ H(T) by its nonlinear approximation with characteristic temperature dependence for each mechanism. An increase in neutral impurity scattering and a decrease in ionized impurity and dislocation scattering components were observed under ultrasound. The character and the amount of these acoustically induced changes correlate with particular sample dislocation characteristics. It was concluded that the observed effects are related to the acoustically induced transformation of the point-defect structure, mainly in the near dislocation crystal regions.

Diagnostic Value of Ganglion Cell-Inner Plexiform Layer Thickness in Glaucoma With Superior or Inferior Visual Hemifield Defects.

PubMed

Kim, Ho Soong; Yang, Heon; Lee, Tae Heon; Lee, Kyung Heon

2016-06-01

To determine the diagnostic value of the ganglion cell-inner plexiform layer (GCIPL) thickness in glaucomatous eyes with superior or inferior visual hemifield defects. Eighty-five patients with glaucoma (42 isolated superior hemifield defects and 43 isolated inferior hemifield defects) and 46 normal subjects were enrolled. All patients underwent Cirrus high-definition optical coherence tomography and standard automated perimetry. The area under the receiver operating characteristic curve (AUC) was calculated to determine the diagnostic ability of the GCIPL and peripapillary retinal nerve fiber layer (pRNFL). In the superior hemifield defect glaucoma group, the best parameters for discriminating normal eyes from glaucomatous eyes were the inferotemporal GCIPL thickness (0.942), inferior quadrant RNFL thickness (0.974), and 7 o'clock sector RNFL thickness (0.999). For diagnosing inferior hemifield defect glaucoma, the AUCs of all GCIPL parameters (0.331 to 0.702) were significantly lower than that of the superior quadrant RNFL thickness (0.866, P<0.05). The diagnostic ability of GCIPL parameters was similar to that of the pRNFL parameters in superior hemifield defect glaucoma. However, the diagnostic performance of the GCIPL parameters was significantly inferior to those of the pRNFL parameters in eyes with inferior hemifield defect glaucoma.

New Insights into Intrinsic Point Defects in V2VI3 Thermoelectric Materials.

PubMed

Zhu, Tiejun; Hu, Lipeng; Zhao, Xinbing; He, Jian

2016-07-01

Defects and defect engineering are at the core of many regimes of material research, including the field of thermoelectric study. The 60-year history of V 2 VI 3 thermoelectric materials is a prime example of how a class of semiconductor material, considered mature several times, can be rejuvenated by better understanding and manipulation of defects. This review aims to provide a systematic account of the underexplored intrinsic point defects in V 2 VI 3 compounds, with regard to (i) their formation and control, and (ii) their interplay with other types of defects towards higher thermoelectric performance. We herein present a convincing case that intrinsic point defects can be actively controlled by extrinsic doping and also via compositional, mechanical, and thermal control at various stages of material synthesis. An up-to-date understanding of intrinsic point defects in V 2 VI 3 compounds is summarized in a (χ, r)-model and applied to elucidating the donor-like effect. These new insights not only enable more innovative defect engineering in other thermoelectric materials but also, in a broad context, contribute to rational defect design in advanced functional materials at large.

Interplay of dopant, defects and electronic structure in driving ferromagnetism in Co-doped oxides: TiO(2), CeO(2) and ZnO.

PubMed

Ali, Bakhtyar; Shah, Lubna R; Ni, C; Xiao, J Q; Shah, S Ismat

2009-11-11

A comprehensive study of the defects and impurity (Co)-driven ferromagnetism is undertaken in the oxide semiconductors: TiO(2), ZnO and CeO(2). The effect of magnetic (Co(2+)) and non-magnetic (Cu(2+)) impurities in conjunction with defects, such as oxygen vacancies (V(o)), have been thoroughly investigated. Analyses of the x-ray diffraction (XRD) and x-ray photoelectron spectroscopy (XPS) data reveal the incorporation of cobalt in the lattice, with no signature of cobalt segregation. It is shown that oxygen vacancies are necessary for the ferromagnetic coupling in the Co-doped oxides mentioned above. The possible exchange mechanisms responsible for the ferromagnetism are discussed in light of the energy levels of dopants in the host oxides. In addition, Co and Cu co-doped TiO(2) samples are studied in order to understand the role of point defects in establishing room temperature ferromagnetism. The parameters calculated from the bound magnetic polaron (BMP) and Jorgensen's optical electronegativity models offer a satisfactory explanation of the defect-driven ferromagnetism in the doped/co-doped samples.

Effect of friction stir welding parameters on defect formation

NASA Astrophysics Data System (ADS)

Tarasov, S. Yu.; Rubtsov, V. E.; Eliseev, A. A.; Kolubaev, E. A.; Filippov, A. V.; Ivanov, A. N.

2015-10-01

Friction stir welding is a perspective method for manufacturing automotive parts, aviation and space technology. One of the major problems is the formation of welding defects and weld around the welding zone. The formation of defect is the main reason failure of the joint. A possible way to obtain defect-free welded joints is the selection of the correct welding parameters. Experimental results describing the effect of friction stir welding process parameters on the defects of welded joints on aluminum alloy AMg5M have been shown. The weld joint defects have been characterized using the non-destructive radioscopic and ultrasound phase array methods. It was shown how the type and size of defects determine the welded joint strength.

Graphene Dirac point tuned by ferroelectric polarization field

NASA Astrophysics Data System (ADS)

Wang, Xudong; Chen, Yan; Wu, Guangjian; Wang, Jianlu; Tian, Bobo; Sun, Shuo; Shen, Hong; Lin, Tie; Hu, Weida; Kang, Tingting; Tang, Minghua; Xiao, Yongguang; Sun, Jinglan; Meng, Xiangjian; Chu, Junhao

2018-04-01

Graphene has received numerous attention for future nanoelectronics and optoelectronics. The Dirac point is a key parameter of graphene that provides information about its carrier properties. There are lots of methods to tune the Dirac point of graphene, such as chemical doping, impurities, defects, and disorder. In this study, we report a different approach to tune the Dirac point of graphene using a ferroelectric polarization field. The Dirac point can be adjusted to near the ferroelectric coercive voltage regardless its original position. We have ensured this phenomenon by temperature-dependent experiments, and analyzed its mechanism with the theory of impurity correlation in graphene. Additionally, with the modulation of ferroelectric polymer, the current on/off ratio and mobility of graphene transistor both have been improved. This work provides an effective method to tune the Dirac point of graphene, which can be readily used to configure functional devices such as p-n junctions and inverters.

Effect of point defects and disorder on structural phase transitions

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

Toulouse, J.

1997-06-01

Since the beginning in 1986, the object of this project has been Structural Phase Transitions (SPT) in real as opposed to ideal materials. The first stage of the study has been centered around the role of Point Defects in SPT`s. Our intent was to use the previous knowledge we had acquired in the study of point defects in non-transforming insulators and apply it to the study of point defects in insulators undergoing phase transitions. In non-transforming insulators, point defects, in low concentrations, marginally affect the bulk properties of the host. It is nevertheless possible by resonance or relaxation methods tomore » study the point defects themselves via their local motion. In transforming solids, however, close to a phase transition, atomic motions become correlated over very large distances; there, even point defects far removed from one another can undergo correlated motions which may strongly affect the transition behavior of the host. Near a structural transition, the elastic properties win be most strongly affected so as to either raise or decrease the transition temperature, prevent the transition from taking place altogether, or simply modify its nature and the microstructure or domain structure of the resulting phase. One of the well known practical examples is calcium-stabilized zirconia in which the high temperature cubic phase is stabilized at room temperature with greatly improved mechanical properties.« less

Topological defect formation in rotating binary dipolar Bose–Einstein condensate

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

Zhang, Xiao-Fei, E-mail: xfzhang@ntsc.ac.cn; University of Chinese Academy of Sciences, Beijing 100049; Department of Engineering Science, University of Electro-Communications, Tokyo 182-8585

We investigate the topological defects and spin structures of a rotating binary Bose–Einstein condensate, which consists of both dipolar and scalar bosonic atoms confined in spin-dependent optical lattices, for an arbitrary orientation of the dipoles with respect to their plane of motion. Our results show that the tunable dipolar interaction, especially the orientation of the dipoles, can be used to control the direction of stripe phase and its related half-vortex sheets. In addition, it can also be used to obtain a regular arrangement of various topological spin textures, such as meron, circular and cross disgyration spin structures. We point outmore » that such topological defects and regular arrangement of spin structures arise primarily from the long-range and anisotropic nature of dipolar interaction and its competition with the spin-dependent optical lattices and rotation. - Highlights: • Effects of both strength and orientation of the dipoles are discussed. • Various topological defects can be formed in different parameter regions. • Present one possible way to obtain regular arrangements of spin textures.« less

Identification of dopant-induced point defects and their effect on the performance of CZT detectors (Conference Presentation)

NASA Astrophysics Data System (ADS)

Gul, Rubi; Bolotnikov, Aleksey E.; Camarda, Giuseppe S.; Cui, Yonggang; Didic, Václav; Egarievwe, Stephen U.; Hossain, Anwar; Roy, Utpal N.; Yang, Ge; James, Ralph B.

2016-09-01

In our prior research we investigated room-temperature radiation detectors (CZT, CMT, CdMgTe, CTS, among other compound semiconductors) for point defects related to different dopants and impurities. In this talk we will report on our most recent research on newly grown CZT crystals doped with In, In+Al, In+Ni, and In+Sn. The main focus will be on the study of dopant-induced point defects using deep-level current transient spectroscopy (i-DLTS). In addition the performance, ? product, gamma-ray spectral response and internal electric field of the detectors were measured and correlated with the dopant-induced point defects and their concentrations. Characterization of the detectors was carried out using i-DLTS for the point defects, Pockels effect for the internal electric-field distribution, and γ-ray spectroscopy for the spectral properties.

Study of point- and cluster-defects in radiation-damaged silicon

NASA Astrophysics Data System (ADS)

Donegani, Elena M.; Fretwurst, Eckhart; Garutti, Erika; Klanner, Robert; Lindstroem, Gunnar; Pintilie, Ioana; Radu, Roxana; Schwandt, Joern

2018-08-01

Non-ionising energy loss of radiation produces point defects and defect clusters in silicon, which result in a significant degradation of sensor performance. In this contribution results from TSC (Thermally Stimulated Current) defect spectroscopy for silicon pad diodes irradiated by electrons to fluences of a few 1014 cm-2 and energies between 3.5 and 27 MeV for isochronal annealing between 80 and 280∘C, are presented. A method based on SRH (Shockley-Read-Hall) statistics is introduced, which assumes that the ionisation energy of the defects in a cluster depends on the fraction of occupied traps. The difference of ionisation energy of an isolated point defect and a fully occupied cluster, ΔEa, is extracted from the TSC data. For the VOi (vacancy-oxygen interstitial) defect ΔEa = 0 is found, which confirms that it is a point defect, and validates the method for point defects. For clusters made of deep acceptors the ΔEa values for different defects are determined after annealing at 80∘C as a function of electron energy, and for the irradiation with 15 MeV electrons as a function of annealing temperature. For the irradiation with 3.5 MeV electrons the value ΔEa = 0 is found, whereas for the electron energies of 6-27 MeV ΔEa > 0. This agrees with the expected threshold of about 5 MeV for cluster formation by electrons. The ΔEa values determined as a function of annealing temperature show that the annealing rate is different for different defects. A naive diffusion model is used to estimate the temperature dependencies of the diffusion of the defects in the clusters.

The generation and accumulation of interstitial atoms and vacancies in alloys with L1{sub 2} superstructure

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

Pantyukhova, Olga, E-mail: Pantyukhova@list.ru; Starenchenko, Vladimir, E-mail: star@tsuab.ru; Starenchenko, Svetlana, E-mail: sve-starenchenko@yandex.ru

2016-01-15

The dependences of the point defect concentration (interstitial atoms and vacancies) on the deformation degree were calculated for the L1{sub 2} alloys with the high and low antiphase boundaries (APB) energy in terms of the mathematical model of the work and thermal strengthening of the alloys with the L1{sub 2} structure; the concentration of the point defects generated and annihilated in the process of deformation was estimated. It was found that the main part of the point defects generating during plastic deformation annihilates, the residual density of the deformation point defects does not exceed 10{sup −5}.

Native point defects in MoS2 and their influences on optical properties by first principles calculations

NASA Astrophysics Data System (ADS)

Saha, Ashim Kumar; Yoshiya, Masato

2018-03-01

Stability of native point defect species and optical properties are quantitatively examined through first principles calculations in order to identify possible native point defect species in MoS2 and its influences on electronic structures and resultant optical properties. Possible native point defect species are identified as functions of thermodynamic environment and location of Fermi-level in MoS2. It is found that sulphur vacancies can be introduced more easily than other point defect species which will create impurity levels both in bandgap and in valence band. Additionally, antisite Mo and/or Mo vacancies can be created depending on chemical potential of sulphur, both of which will create impurity levels in bandgap and in valence band. Those impurity levels result in pronounced photon absorption in visible light region, though each of these point defects alone has limited impact on the optical properties unless their concentration remained low. Thus, attention must be paid when intentional impurity doping is made to MoS2 to avoid unwanted modification of optical properties of MoS2. Those impurity may enable further exploitation of photovoltaic energy conversion at longer wavelength.

Influence of ECG measurement accuracy on ECG diagnostic statements.

PubMed

Zywietz, C; Celikag, D; Joseph, G

1996-01-01

Computer analysis of electrocardiograms (ECGs) provides a large amount of ECG measurement data, which may be used for diagnostic classification and storage in ECG databases. Until now, neither error limits for ECG measurements have been specified nor has their influence on diagnostic statements been systematically investigated. An analytical method is presented to estimate the influence of measurement errors on the accuracy of diagnostic ECG statements. Systematic (offset) errors will usually result in an increase of false positive or false negative statements since they cause a shift of the working point on the receiver operating characteristics curve. Measurement error dispersion broadens the distribution function of discriminative measurement parameters and, therefore, usually increases the overlap between discriminative parameters. This results in a flattening of the receiver operating characteristics curve and an increase of false positive and false negative classifications. The method developed has been applied to ECG conduction defect diagnoses by using the proposed International Electrotechnical Commission's interval measurement tolerance limits. These limits appear too large because more than 30% of false positive atrial conduction defect statements and 10-18% of false intraventricular conduction defect statements could be expected due to tolerated measurement errors. To assure long-term usability of ECG measurement databases, it is recommended that systems provide its error tolerance limits obtained on a defined test set.

Optical spectroscopy and microscopy of radiation-induced light-emitting point defects in lithium fluoride crystals and films

NASA Astrophysics Data System (ADS)

Montereali, R. M.; Bonfigli, F.; Menchini, F.; Vincenti, M. A.

2012-08-01

Broad-band light-emitting radiation-induced F2 and F3+ electronic point defects, which are stable and laser-active at room temperature in lithium fluoride crystals and films, are used in dosimeters, tuneable color-center lasers, broad-band miniaturized light sources and novel radiation imaging detectors. A brief review of their photoemission properties is presented, and their behavior at liquid nitrogen temperatures is discussed. Some experimental data from optical spectroscopy and fluorescence microscopy of these radiation-induced point defects in LiF crystals and thin films are used to obtain information about the coloration curves, the efficiency of point defect formation, the effects of photo-bleaching processes, etc. Control of the local formation, stabilization, and transformation of radiation-induced light-emitting defect centers is crucial for the development of optically active micro-components and nanostructures. Some of the advantages of low temperature measurements for novel confocal laser scanning fluorescence microscopy techniques, widely used for spatial mapping of these point defects through the optical reading of their visible photoluminescence, are highlighted.

On the validity of the amphoteric-defect model in gallium arsenide and a criterion for Fermi-level pinning by defects

NASA Astrophysics Data System (ADS)

Chen, C.-H.; Tan, T. Y.

1995-10-01

Using the theoretically calculated point-defect total-energy values of Baraff and Schlüter in GaAs, an amphoteric-defect model has been proposed by Walukiewicz to explain a large number of experimental results. The suggested amphoteric-defect system consists of two point-defect species capable of transforming into each other: the doubly negatively charged Ga vacancy V {Ga/2-} and the triply positively charged defect complex (ASGa+ V As)3+, with AsGa being the antisite defect of an As atom occupying a Ga site and V As being an As vacancy. When present in sufficiently high concentrations, the amphoteric defect system V {Ga/2-}/(AsGa+ V As)3+ is supposed to be able to pin the GaAs Fermi level at approximately the E v +0.6 eV level position, which requires that the net free energy of the V Ga/(AsGa+ V As) defect system to be minimum at the same Fermi-level position. We have carried out a quantitative study of the net energy of this defect system in accordance with the individual point-defect total-energy results of Baraff and Schlüter, and found that the minimum net defect-system-energy position is located at about the E v +1.2 eV level position instead of the needed E v +0.6 eV position. Therefore, the validity of the amphoteric-defect model is in doubt. We have proposed a simple criterion for determining the Fermi-level pinning position in the deeper part of the GaAs band gap due to two oppositely charged point-defect species, which should be useful in the future.

A 3D Laser Profiling System for Rail Surface Defect Detection

PubMed Central

Li, Qingquan; Mao, Qingzhou; Zou, Qin

2017-01-01

Rail surface defects such as the abrasion, scratch and peeling often cause damages to the train wheels and rail bearings. An efficient and accurate detection of rail defects is of vital importance for the safety of railway transportation. In the past few decades, automatic rail defect detection has been studied; however, most developed methods use optic-imaging techniques to collect the rail surface data and are still suffering from a high false recognition rate. In this paper, a novel 3D laser profiling system (3D-LPS) is proposed, which integrates a laser scanner, odometer, inertial measurement unit (IMU) and global position system (GPS) to capture the rail surface profile data. For automatic defect detection, first, the deviation between the measured profile and a standard rail model profile is computed for each laser-imaging profile, and the points with large deviations are marked as candidate defect points. Specifically, an adaptive iterative closest point (AICP) algorithm is proposed to register the point sets of the measured profile with the standard rail model profile, and the registration precision is improved to the sub-millimeter level. Second, all of the measured profiles are combined together to form the rail surface through a high-precision positioning process with the IMU, odometer and GPS data. Third, the candidate defect points are merged into candidate defect regions using the K-means clustering. At last, the candidate defect regions are classified by a decision tree classifier. Experimental results demonstrate the effectiveness of the proposed laser-profiling system in rail surface defect detection and classification. PMID:28777323

A Computational Framework for Automation of Point Defect Calculations

NASA Astrophysics Data System (ADS)

Goyal, Anuj; Gorai, Prashun; Peng, Haowei; Lany, Stephan; Stevanovic, Vladan; National Renewable Energy Laboratory, Golden, Colorado 80401 Collaboration

A complete and rigorously validated open-source Python framework to automate point defect calculations using density functional theory has been developed. The framework provides an effective and efficient method for defect structure generation, and creation of simple yet customizable workflows to analyze defect calculations. The package provides the capability to compute widely accepted correction schemes to overcome finite-size effects, including (1) potential alignment, (2) image-charge correction, and (3) band filling correction to shallow defects. Using Si, ZnO and In2O3as test examples, we demonstrate the package capabilities and validate the methodology. We believe that a robust automated tool like this will enable the materials by design community to assess the impact of point defects on materials performance. National Renewable Energy Laboratory, Golden, Colorado 80401.

Point defect weakened thermal contraction in monolayer graphene

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

Zha, Xian-Hu; Department of Physics, University of Science and Technology of China, Hefei; USTC-CityU Joint Advanced Research Centre, Suzhou 215123

We investigate the thermal expansion behaviors of monolayer graphene and three configurations of graphene with point defects, namely the replacement of one carbon atom with a boron or nitrogen atom, or of two neighboring carbon atoms by boron-nitrogen atoms, based on calculations using first-principles density functional theory. It is found that the thermal contraction of monolayer graphene is significantly decreased by point defects. Moreover, the corresponding temperature for negative linear thermal expansion coefficient with the maximum absolute value is reduced. The cause is determined to be point defects that enhance the mechanical strength of graphene and then reduce the amplitudemore » and phonon frequency of the out-of-plane acoustic vibration mode. Such defect weakening of graphene thermal contraction will be useful in nanotechnology to diminish the mismatching or strain between the graphene and its substrate.« less

Influence of laser power on the penetration depth and geometry of scanning tracks in selective laser melting

NASA Astrophysics Data System (ADS)

Stopyra, Wojciech; Kurzac, Jarosław; Gruber, Konrad; Kurzynowski, Tomasz; Chlebus, Edward

2016-12-01

SLM technology allows production of a fully functional objects from metal and ceramic powders, with true density of more than 99,9%. The quality of manufactured items in SLM method affects more than 100 parameters, which can be divided into fixed and variable. Fixed parameters are those whose value before the process should be defined and maintained in an appropriate range during the process, e.g. chemical composition and morphology of the powder, oxygen level in working chamber, heating temperature of the substrate plate. In SLM technology, five parameters are variables that optimal set allows to produce parts without defects (pores, cracks) and with an acceptable speed. These parameters are: laser power, distance between points, time of exposure, distance between lines and layer thickness. To develop optimal parameters thin walls or single track experiments are performed, to select the best sets narrowed to three parameters: laser power, exposure time and distance between points. In this paper, the effect of laser power on the penetration depth and geometry of scanned single track was shown. In this experiment, titanium (grade 2) substrate plate was used and scanned by fibre laser of 1064 nm wavelength. For each track width, height and penetration depth of laser beam was measured.

Interplay of point defects, biaxial strain, and thermal conductivity in homoepitaxial SrTiO3 thin films

NASA Astrophysics Data System (ADS)

Wiedigen, S.; Kramer, T.; Feuchter, M.; Knorr, I.; Nee, N.; Hoffmann, J.; Kamlah, M.; Volkert, C. A.; Jooss, Ch.

2012-02-01

Separating out effects of point defects and lattice strain on thermal conductivity is essential for improvement of thermoelectric properties of SrTiO3. We study relations between defects generated during deposition, induced lattice strain, and their impact on thermal conductivity κ in homoepitaxial SrTiO3 films prepared by ion-beam sputtering. Lowering the deposition temperature gives rise to lattice expansion by enhancement of point defect density which increases the hardness of the films. Due to a fully coherent substrate-film interface, the lattice misfit induces a large biaxial strain. However, we can show that the temperature dependence of κ is mainly sensitive on the defect concentration.

Nanoscale interfacial defect shedding in a growing nematic droplet.

PubMed

Gurevich, Sebastian; Provatas, Nikolas; Rey, Alejandro

2017-08-01

Interfacial defect shedding is the most recent known mechanism for defect formation in a thermally driven isotropic-to-nematic phase transition. It manifests in nematic-isotropic interfaces going through an anchoring switch. Numerical computations in planar geometry established that a growing nematic droplet can undergo interfacial defect shedding, nucleating interfacial defect structures that shed into the bulk as +1/2 point defects. By extending the study of interfacial defect shedding in a growing nematic droplet to larger length and time scales, and to three dimensions, we unveil an oscillatory growth mode involving shape and anchoring transitions that results in a controllable regular distributions of point defects in planar geometry, and complex structures of disclination lines in three dimensions.

Complex Interaction Mechanisms between Dislocations and Point Defects Studied in Pure Aluminium by a Two-Wave Acoustic Coupling Technique

NASA Astrophysics Data System (ADS)

Bremnes, O.; Progin, O.; Gremaud, G.; Benoit, W.

1997-04-01

Ultrasonic experiments using a two-wave coupling technique were performed on 99.999% pure Al in order to study the interaction mechanisms occurring between dislocations and point defects. The coupling technique consists in measuring the attenuation of ultrasonic waves during low-frequency stress cycles (t). One obtains closed curves () called signatures whose shape and evolution are characteristic of the interaction mechanism controlling the low-frequency dislocation motion. The signatures observed were attributed to the interaction of the dislocations with extrinsic point defects. A new interpretation of the evolution of the signatures measured below 200 K with respect to temperature and stress frequency had to be established: they are linked to depinning of immobile point defects, whereas a thermally activated depinning mechanism does not fit the observations. The signatures measured between 200 and 370 K were interpreted as dragging and depinning of extrinsic point defects which are increasingly mobile with temperature.

Asymmetric interaction of point defects and heterophase interfaces in ZrN/TaN multilayered nanofilms.

PubMed

Lao, Yuanxia; Hu, Shuanglin; Shi, Yunlong; Deng, Yu; Wang, Fei; Du, Hao; Zhang, Haibing; Wang, Yuan

2017-01-05

Materials with a high density of heterophase interfaces, which are capable of absorbing and annihilating radiation-induced point defects, can exhibit a superior radiation tolerance. In this paper, we investigated the interaction behaviors of point defects and heterophase interfaces by implanting helium atoms into the ZrN/TaN multilayered nanofilms. It was found that the point defect-interface interaction on the two sides of the ZrN/TaN interface was asymmetric, likely due to the difference in the vacancy formation energies of ZrN and TaN. The helium bubbles could migrate from the ZrN layers into the TaN layers through the heterophase interfaces, resulting in a better crystallinity of the ZrN layers and a complete amorphization of the TaN layers. The findings provided some clues to the fundamental behaviors of point defects near the heterophase interfaces, which make us re-examine the design rules of advanced radiation-tolerant materials.

Asymmetric interaction of point defects and heterophase interfaces in ZrN/TaN multilayered nanofilms

NASA Astrophysics Data System (ADS)

Lao, Yuanxia; Hu, Shuanglin; Shi, Yunlong; Deng, Yu; Wang, Fei; Du, Hao; Zhang, Haibing; Wang, Yuan

2017-01-01

Materials with a high density of heterophase interfaces, which are capable of absorbing and annihilating radiation-induced point defects, can exhibit a superior radiation tolerance. In this paper, we investigated the interaction behaviors of point defects and heterophase interfaces by implanting helium atoms into the ZrN/TaN multilayered nanofilms. It was found that the point defect-interface interaction on the two sides of the ZrN/TaN interface was asymmetric, likely due to the difference in the vacancy formation energies of ZrN and TaN. The helium bubbles could migrate from the ZrN layers into the TaN layers through the heterophase interfaces, resulting in a better crystallinity of the ZrN layers and a complete amorphization of the TaN layers. The findings provided some clues to the fundamental behaviors of point defects near the heterophase interfaces, which make us re-examine the design rules of advanced radiation-tolerant materials.

Asymmetric interaction of point defects and heterophase interfaces in ZrN/TaN multilayered nanofilms

PubMed Central

Lao, Yuanxia; Hu, Shuanglin; Shi, Yunlong; Deng, Yu; Wang, Fei; Du, Hao; Zhang, Haibing; Wang, Yuan

2017-01-01

Materials with a high density of heterophase interfaces, which are capable of absorbing and annihilating radiation-induced point defects, can exhibit a superior radiation tolerance. In this paper, we investigated the interaction behaviors of point defects and heterophase interfaces by implanting helium atoms into the ZrN/TaN multilayered nanofilms. It was found that the point defect-interface interaction on the two sides of the ZrN/TaN interface was asymmetric, likely due to the difference in the vacancy formation energies of ZrN and TaN. The helium bubbles could migrate from the ZrN layers into the TaN layers through the heterophase interfaces, resulting in a better crystallinity of the ZrN layers and a complete amorphization of the TaN layers. The findings provided some clues to the fundamental behaviors of point defects near the heterophase interfaces, which make us re-examine the design rules of advanced radiation-tolerant materials. PMID:28053307

Reactive strategies in indirect reciprocity.

PubMed

Ohtsuki, Hisashi

2004-04-07

Evolution of reactive strategy of indirect reciprocity is discussed, where individuals interact with others through the one-shot Prisoner's Dilemma game, changing their partners in every round. We investigate all of the reactive strategies that are stochastic, including deterministic ones as special cases. First we study adaptive dynamics of reactive strategies by assuming monomorphic population. Results are very similar to the corresponding evolutionary dynamics of direct reciprocity. The discriminating strategy, which prescribes cooperation only with those who cooperated in the previous round, cannot be an outcome of the evolution. Next we examine the case where the population includes a diversity of strategies. We find that only the mean 'discriminatoriness' in the population is the parameter that affects the evolutionary dynamics. The discriminating strategy works as a promoter of cooperation there. However, it is again not the end point of the evolution. This is because retaliatory defection, which was prescribed by the discriminating strategy, is regarded as another defection toward the society. These results caution that we have to reconsider the role of retaliatory defection much more carefully.

Distribution function of random strains in an elastically anisotropic continuum and defect strengths of T m3 + impurity ions in crystals with zircon structure

NASA Astrophysics Data System (ADS)

Malkin, B. Z.; Abishev, N. M.; Baibekov, E. I.; Pytalev, D. S.; Boldyrev, K. N.; Popova, M. N.; Bettinelli, M.

2017-07-01

We construct a distribution function of the strain-tensor components induced by point defects in an elastically anisotropic continuum, which can be used to account quantitatively for many effects observed in different branches of condensed matter physics. Parameters of the derived six-dimensional generalized Lorentz distribution are expressed through the integrals computed over the array of strains. The distribution functions for the cubic diamond and elpasolite crystals and tetragonal crystals with the zircon and scheelite structures are presented. Our theoretical approach is supported by a successful modeling of specific line shapes of singlet-doublet transitions of the T m3 + ions doped into AB O4 (A =Y , Lu; B =P , V) crystals with zircon structure, observed in high-resolution optical spectra. The values of the defect strengths of impurity T m3 + ions in the oxygen surroundings, obtained as a result of this modeling, can be used in future studies of random strains in different rare-earth oxides.

Interface effects on calculated defect levels for oxide defects

NASA Astrophysics Data System (ADS)

Edwards, Arthur; Barnaby, Hugh; Schultz, Peter; Pineda, Andrew

2014-03-01

Density functional theory (DFT) has had impressive recent success predicting defect levels in insulators and semiconductors [Schultz and von Lillienfeld, 2009]. Such success requires care in accounting for long-range electrostatic effects. Recently, Komsa and Pasquarello have started to address this problem in systems with interfaces. We report a multiscale technique for calculating electrostatic energies for charged defects in oxide of the metal-oxide-silicon (MOS) system, but where account is taken of substrate doping density, oxide thickness, and gate bias. We use device modeling to calculate electric fields for a point charge a fixed distance from the interface, and used the field to numerically calculate the long-range electrostatic interactions. We find, for example, that defect levels in the oxide do depend on both the magnitude and the polarity the substrate doping density. Furthermore, below 20 Å, oxide thickness also has significant effects. So, transferring results directly from bulk calculations leads to inaccuracies up to 0.5 eV- half of the silicon band gap. We will present trends in defect levels as a function of device parameters. We show that these results explain previous experimental results, and we comment on their potential impact on models for NBTI. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the United States Department of Energy's National Nuclear Security Administration under co.

An optimization method for defects reduction in fiber laser keyhole welding

NASA Astrophysics Data System (ADS)

Ai, Yuewei; Jiang, Ping; Shao, Xinyu; Wang, Chunming; Li, Peigen; Mi, Gaoyang; Liu, Yang; Liu, Wei

2016-01-01

Laser welding has been widely used in automotive, power, chemical, nuclear and aerospace industries. The quality of welded joints is closely related to the existing defects which are primarily determined by the welding process parameters. This paper proposes a defects optimization method that takes the formation mechanism of welding defects and weld geometric features into consideration. The analysis of welding defects formation mechanism aims to investigate the relationship between welding defects and process parameters, and weld features are considered to identify the optimal process parameters for the desired welded joints with minimum defects. The improved back-propagation neural network possessing good modeling for nonlinear problems is adopted to establish the mathematical model and the obtained model is solved by genetic algorithm. The proposed method is validated by macroweld profile, microstructure and microhardness in the confirmation tests. The results show that the proposed method is effective at reducing welding defects and obtaining high-quality joints for fiber laser keyhole welding in practical production.

Orientational order in bipolar nematic microdroplets close to the phase transition

NASA Astrophysics Data System (ADS)

Vilfan, I.; Vilfan, M.; Žumer, S.

1989-10-01

The ordering in bipolar liquid-crystal droplets close to the nematic-paranematic phase translation is studied. Here, ``paranematic'' refers to the phase above the nematic-isotropic transition temperature. The structure of spherical droplets is obtained after the minimization of the Landau-de Gennes-type free energy assuming a constant value of the surface order parameter and strong anchoring of the molecules parallel to the surface. Disordered defect regions caused by elastic deformations are found close to the poles. The defect regions grow into the droplet as the coexistence temperature between the paranematic and nematic phases is approached from below. The temperature-radius phase diagram shows the first-order coexistence curve terminating in the critical point and a pronounced decrease of the coexistence temperature on approaching the critical radius.

The Interface Influence in TiN/SiN x Multilayer Nanocomposite Under Irradiation

NASA Astrophysics Data System (ADS)

Uglov, V. V.; Safronov, I. V.; Kvasov, N. T.; Remnev, G. E.; Shimanski, V. I.

2018-01-01

The paper focuses on studying the kinetics of radiation-induced point defects formed in TiN/SiN x multilayer nanocomposites with account of their generation, diffusion recombination, and the influence of sinks functioning as interfaces. In order to describe the kinetics in nanocrystalline TiN and amorphous SiN x phases, a finite-difference method is used to solve the system of balance kinetic equations for absolute defect concentrations depending on the spatiotemporal variables. A model of the disclination-dislocation interface structure is used to study the absorption of radiation-induced point defects on the boundaries in created stress fields. It is shown that the interface effectively absorbs point defects in these phases of TiN/SiN x multilayer nanocomposite, thereby reducing their amount within the space between phases. This behavior of point defects partially explains a mechanism of the radiation resistance in this type of nanocomposites.

Three-dimensional imaging of individual point defects using selective detection angles in annular dark field scanning transmission electron microscopy.

PubMed

Johnson, Jared M; Im, Soohyun; Windl, Wolfgang; Hwang, Jinwoo

2017-01-01

We propose a new scanning transmission electron microscopy (STEM) technique that can realize the three-dimensional (3D) characterization of vacancies, lighter and heavier dopants with high precision. Using multislice STEM imaging and diffraction simulations of β-Ga 2 O 3 and SrTiO 3 , we show that selecting a small range of low scattering angles can make the contrast of the defect-containing atomic columns substantially more depth-dependent. The origin of the depth-dependence is the de-channeling of electrons due to the existence of a point defect in the atomic column, which creates extra "ripples" at low scattering angles. The highest contrast of the point defect can be achieved when the de-channeling signal is captured using the 20-40mrad detection angle range. The effect of sample thickness, crystal orientation, local strain, probe convergence angle, and experimental uncertainty to the depth-dependent contrast of the point defect will also be discussed. The proposed technique therefore opens new possibilities for highly precise 3D structural characterization of individual point defects in functional materials. Copyright © 2016 Elsevier B.V. All rights reserved.

Defect Genome of Cubic Perovskites for Fuel Cell Applications

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

Balachandran, Janakiraman; Lin, Lianshan; Anchell, Jonathan S.

Heterogeneities such as point defects, inherent to material systems, can profoundly influence material functionalities critical for numerous energy applications. This influence in principle can be identified and quantified through development of large defect data sets which we call the defect genome, employing high-throughput ab initio calculations. However, high-throughput screening of material models with point defects dramatically increases the computational complexity and chemical search space, creating major impediments toward developing a defect genome. In this paper, we overcome these impediments by employing computationally tractable ab initio models driven by highly scalable workflows, to study formation and interaction of various point defectsmore » (e.g., O vacancies, H interstitials, and Y substitutional dopant), in over 80 cubic perovskites, for potential proton-conducting ceramic fuel cell (PCFC) applications. The resulting defect data sets identify several promising perovskite compounds that can exhibit high proton conductivity. Furthermore, the data sets also enable us to identify and explain, insightful and novel correlations among defect energies, material identities, and defect-induced local structural distortions. Finally, such defect data sets and resultant correlations are necessary to build statistical machine learning models, which are required to accelerate discovery of new materials.« less

Defect Genome of Cubic Perovskites for Fuel Cell Applications

DOE PAGES

Balachandran, Janakiraman; Lin, Lianshan; Anchell, Jonathan S.; ...

2017-10-10

Heterogeneities such as point defects, inherent to material systems, can profoundly influence material functionalities critical for numerous energy applications. This influence in principle can be identified and quantified through development of large defect data sets which we call the defect genome, employing high-throughput ab initio calculations. However, high-throughput screening of material models with point defects dramatically increases the computational complexity and chemical search space, creating major impediments toward developing a defect genome. In this paper, we overcome these impediments by employing computationally tractable ab initio models driven by highly scalable workflows, to study formation and interaction of various point defectsmore » (e.g., O vacancies, H interstitials, and Y substitutional dopant), in over 80 cubic perovskites, for potential proton-conducting ceramic fuel cell (PCFC) applications. The resulting defect data sets identify several promising perovskite compounds that can exhibit high proton conductivity. Furthermore, the data sets also enable us to identify and explain, insightful and novel correlations among defect energies, material identities, and defect-induced local structural distortions. Finally, such defect data sets and resultant correlations are necessary to build statistical machine learning models, which are required to accelerate discovery of new materials.« less

Impact of point-mutations on the hybridization affinity of surface-bound DNA/DNA and RNA/DNA oligonucleotide-duplexes: Comparison of single base mismatches and base bulges

PubMed Central

Naiser, Thomas; Ehler, Oliver; Kayser, Jona; Mai, Timo; Michel, Wolfgang; Ott, Albrecht

2008-01-01

Background The high binding specificity of short 10 to 30 mer oligonucleotide probes enables single base mismatch (MM) discrimination and thus provides the basis for genotyping and resequencing microarray applications. Recent experiments indicate that the underlying principles governing DNA microarray hybridization – and in particular MM discrimination – are not completely understood. Microarrays usually address complex mixtures of DNA targets. In order to reduce the level of complexity and to study the problem of surface-based hybridization with point defects in more detail, we performed array based hybridization experiments in well controlled and simple situations. Results We performed microarray hybridization experiments with short 16 to 40 mer target and probe lengths (in situations without competitive hybridization) in order to systematically investigate the impact of point-mutations – varying defect type and position – on the oligonucleotide duplex binding affinity. The influence of single base bulges and single base MMs depends predominantly on position – it is largest in the middle of the strand. The position-dependent influence of base bulges is very similar to that of single base MMs, however certain bulges give rise to an unexpectedly high binding affinity. Besides the defect (MM or bulge) type, which is the second contribution in importance to hybridization affinity, there is also a sequence dependence, which extends beyond the defect next-neighbor and which is difficult to quantify. Direct comparison between binding affinities of DNA/DNA and RNA/DNA duplexes shows, that RNA/DNA purine-purine MMs are more discriminating than corresponding DNA/DNA MMs. In DNA/DNA MM discrimination the affected base pair (C·G vs. A·T) is the pertinent parameter. We attribute these differences to the different structures of the duplexes (A vs. B form). Conclusion We have shown that DNA microarrays can resolve even subtle changes in hybridization affinity for simple target mixtures. We have further shown that the impact of point defects on oligonucleotide stability can be broken down to a hierarchy of effects. In order to explain our observations we propose DNA molecular dynamics – in form of zipping of the oligonucleotide duplex – to play an important role. PMID:18477387

Parameter optimization and stretch enhancement of AISI 316 sheet using rapid prototyping technique

NASA Astrophysics Data System (ADS)

Moayedfar, M.; Rani, A. M.; Hanaei, H.; Ahmad, A.; Tale, A.

2017-10-01

Incremental sheet forming is a flexible manufacturing process which uses the indenter point-to-point force to shape the sheet metal workpiece into manufactured parts in batch production series. However, the problem sometimes arising from this process is the low plastic point in the stress-strain diagram of the material which leads the low stretching amount before ultra-tensile strain point. Hence, a set of experiments is designed to find the optimum forming parameters in this process for optimum sheet thickness distribution while both sides of the sheet are considered for the surface quality improvement. A five-axis high-speed CNC milling machine is employed to deliver the proper motion based on the programming system while the clamping system for holding the sheet metal was a blank mould. Finally, an electron microscope and roughness machine are utilized to evaluate the surface structure of final parts, illustrate any defect may cause during the forming process and examine the roughness of the final part surface accordingly. The best interaction between parameters is obtained with the optimum values which lead the maximum sheet thickness distribution of 4.211e-01 logarithmic elongation when the depth was 24mm with respect to the design. This study demonstrates that this rapid forming method offers an alternative solution for surface quality improvement of 65% avoiding the low probability of cracks and low probability of crystal structure changes.

Point defects in CdTe xSe 1-x crystals grown from a Te-rich solution for applications in detecting radiation

DOE PAGES

Gul, R.; Roy, U. N.; Bolotnikov, A. E.; ...

2015-04-15

We investigated cadmium telluride selenide (CdTeSe) crystals, newly grown by the Traveling Heater Method (THM), for the presence and abundance of point defects. Deep Level Transient spectroscopy (I-DLTS) was used to determine the energies of the traps, their capture cross sections, and densities. The bias across the detectors was varied from (1–30) V. Four types of point defects were identified, ranging from 10 meV to 0.35 eV. Two dominant traps at energies of 0.18 eV and 0.14 eV were studied in depth. Cd vacancies are found at lower concentrations than other point defects present in the material.

Use of Isobestic and Isoemission Points in Absorption and Luminescence Spectra for Study of the Transformation of Radiation Defects in Lithium Fluoride

NASA Astrophysics Data System (ADS)

Voitovich, A. P.; Kalinov, V. S.; Stupak, A. P.; Runets, L. P.

2015-03-01

Isobestic and isoemission points are recorded in the combined absorption and luminescence spectra of two types of radiation defects involved in complex processes consisting of several simultaneous parallel and sequential reactions. These points are observed if a constant sum of two terms, each formed by the product of the concentration of the corresponding defect and a characteristic integral coefficient associated with it, is conserved. The complicated processes involved in the transformation of radiation defects in lithium fluoride are studied using these points. It is found that the ratio of the changes in the concentrations of one of the components and the reaction product remains constant in the course of several simultaneous reactions.

Characterization of point defects in monolayer arsenene

NASA Astrophysics Data System (ADS)

Liang, Xiongyi; Ng, Siu-Pang; Ding, Ning; Wu, Chi-Man Lawrence

2018-06-01

Topological defects that are inevitably found in 2D materials can dramatically affect their properties. Using density functional theory (DFT) calculations and ab initio molecular dynamics (AIMD) method, the structural, thermodynamic, electronic and magnetic properties of six types of typical point defects in arsenene, i.e. the Stone-Wales defect, single and double vacancies and adatoms, were systemically studied. It was found that these defects were all more easily generated in arsenene with lower formation energies than those with graphene and silicene. Stone-Wales defects can be transformed from pristine arsenene by overcoming a barrier of 2.19 eV and single vacancy defects tend to coalesce into double vacancy defects by diffusion. However, a type of adatom defect does not exhibit kinetic stability at room temperature. In addition, SV defects and another type of adatom defect can remarkably affect the electronic and magnetic properties of arsenene, e.g. they can introduce localized states near the Fermi level, as well as a strongly local magnetic moment due to dangling bond and unpaired electron. Furthermore, the simulated scanning tunneling microscopy (STM) and Raman spectroscopy were computed and the types of point defects can be fully characterized by correlating the STM images and Raman spectra to the defective atomistic structures. The results provide significant insights to the effect of defects in arsenene for potential applications, as well as identifications of two helpful tools (STM and Raman spectroscopy) to distinguish the type of defects in arsenene for future experiments.

Effect of point defects on the electronic density states of SnC nanosheets: First-principles calculations

NASA Astrophysics Data System (ADS)

Majidi, Soleyman; Achour, Amine; Rai, D. P.; Nayebi, Payman; Solaymani, Shahram; Beryani Nezafat, Negin; Elahi, Seyed Mohammad

In this work, we investigated the electronic and structural properties of various defects including single Sn and C vacancies, double vacancy of the Sn and C atoms, anti-sites, position exchange and the Stone-Wales (SW) defects in SnC nanosheets by using density-functional theory (DFT). We found that various vacancy defects in the SnC monolayer can change the electronic and structural properties. Our results show that the SnC is an indirect band gap compound, with the band gap of 2.10 eV. The system turns into metal for both structure of the single Sn and C vacancies. However, for the double vacancy contained Sn and C atoms, the structure remains semiconductor with the direct band gap of 0.37 eV at the G point. We also found that for anti-site defects, the structure remains semiconductor and for the exchange defect, the structure becomes indirect semiconductor with the K-G point and the band gap of 0.74 eV. Finally, the structure of SW defect remains semiconductor with the direct band gap at K point with band gap of 0.54 eV.

Quantitative Experimental Study of Defects Induced by Process Parameters in the High-Pressure Die Cast Process

NASA Astrophysics Data System (ADS)

Sharifi, P.; Jamali, J.; Sadayappan, K.; Wood, J. T.

2018-05-01

A quantitative experimental study of the effects of process parameters on the formation of defects during solidification of high-pressure die cast magnesium alloy components is presented. The parameters studied are slow-stage velocity, fast-stage velocity, intensification pressure, and die temperature. The amount of various defects are quantitatively characterized. Multiple runs of the commercial casting simulation package, ProCAST™, are used to model the mold-filling and solidification events. Several locations in the component including knit lines, last-to-fill region, and last-to-solidify region are identified as the critical regions that have a high concentration of defects. The area fractions of total porosity, shrinkage porosity, gas porosity, and externally solidified grains are separately measured. This study shows that the process parameters, fluid flow and local solidification conditions, play major roles in the formation of defects during HPDC process.

Electrical and Structural Analysis on the Formation of n-type Junction in Germanium

NASA Astrophysics Data System (ADS)

Aziz, Umar Abdul; Nadhirah Mohamad Rashid, Nur; Rahmah Aid, Siti; Centeno, Anthony; Ikenoue, Hiroshi; Xie, Fang

2017-05-01

Germanium (Ge) has re-emerged as a potential candidate to replace silicon (Si) as a substrate, due to its higher carrier mobility properties that are the key point for the realization of devices high drive current. However, the fabrication process of Ge is confronted with many problems such as low dopant electrical activation and the utilization of heavy n-type dopant atoms during ion implantation. These problems result in more damage and defects that can affect dopant activation. This paper reports the electrical and structural analysis on the formation of n-type junction in Ge substrate by ion implantation, followed by excimer laser annealing (ELA) using KrF laser. ELA parameters such as laser fluences were varied from 100 - 2000 mJ/cm2 and shot number between 1 - 1000 to obtain the optimized parameter of ELA with a high degree of damage and defect removal. Low resistance with a high degree of crystallinity is obtained for the samples annealed with less than five shot number. Higher shot number with high laser fluence, shows a high degree of ablation damage.

A Method for Automatic Surface Inspection Using a Model-Based 3D Descriptor.

PubMed

Madrigal, Carlos A; Branch, John W; Restrepo, Alejandro; Mery, Domingo

2017-10-02

Automatic visual inspection allows for the identification of surface defects in manufactured parts. Nevertheless, when defects are on a sub-millimeter scale, detection and recognition are a challenge. This is particularly true when the defect generates topological deformations that are not shown with strong contrast in the 2D image. In this paper, we present a method for recognizing surface defects in 3D point clouds. Firstly, we propose a novel 3D local descriptor called the Model Point Feature Histogram (MPFH) for defect detection. Our descriptor is inspired from earlier descriptors such as the Point Feature Histogram (PFH). To construct the MPFH descriptor, the models that best fit the local surface and their normal vectors are estimated. For each surface model, its contribution weight to the formation of the surface region is calculated and from the relative difference between models of the same region a histogram is generated representing the underlying surface changes. Secondly, through a classification stage, the points on the surface are labeled according to five types of primitives and the defect is detected. Thirdly, the connected components of primitives are projected to a plane, forming a 2D image. Finally, 2D geometrical features are extracted and by a support vector machine, the defects are recognized. The database used is composed of 3D simulated surfaces and 3D reconstructions of defects in welding, artificial teeth, indentations in materials, ceramics and 3D models of defects. The quantitative and qualitative results showed that the proposed method of description is robust to noise and the scale factor, and it is sufficiently discriminative for detecting some surface defects. The performance evaluation of the proposed method was performed for a classification task of the 3D point cloud in primitives, reporting an accuracy of 95%, which is higher than for other state-of-art descriptors. The rate of recognition of defects was close to 94%.

A Method for Automatic Surface Inspection Using a Model-Based 3D Descriptor

PubMed Central

Branch, John W.

2017-01-01

Automatic visual inspection allows for the identification of surface defects in manufactured parts. Nevertheless, when defects are on a sub-millimeter scale, detection and recognition are a challenge. This is particularly true when the defect generates topological deformations that are not shown with strong contrast in the 2D image. In this paper, we present a method for recognizing surface defects in 3D point clouds. Firstly, we propose a novel 3D local descriptor called the Model Point Feature Histogram (MPFH) for defect detection. Our descriptor is inspired from earlier descriptors such as the Point Feature Histogram (PFH). To construct the MPFH descriptor, the models that best fit the local surface and their normal vectors are estimated. For each surface model, its contribution weight to the formation of the surface region is calculated and from the relative difference between models of the same region a histogram is generated representing the underlying surface changes. Secondly, through a classification stage, the points on the surface are labeled according to five types of primitives and the defect is detected. Thirdly, the connected components of primitives are projected to a plane, forming a 2D image. Finally, 2D geometrical features are extracted and by a support vector machine, the defects are recognized. The database used is composed of 3D simulated surfaces and 3D reconstructions of defects in welding, artificial teeth, indentations in materials, ceramics and 3D models of defects. The quantitative and qualitative results showed that the proposed method of description is robust to noise and the scale factor, and it is sufficiently discriminative for detecting some surface defects. The performance evaluation of the proposed method was performed for a classification task of the 3D point cloud in primitives, reporting an accuracy of 95%, which is higher than for other state-of-art descriptors. The rate of recognition of defects was close to 94%. PMID:28974037

The thermal expansion of gold: point defect concentrations and pre-melting in a face-centred cubic metal.

PubMed

Pamato, Martha G; Wood, Ian G; Dobson, David P; Hunt, Simon A; Vočadlo, Lidunka

2018-04-01

On the basis of ab initio computer simulations, pre-melting phenomena have been suggested to occur in the elastic properties of hexagonal close-packed iron under the conditions of the Earth's inner core just before melting. The extent to which these pre-melting effects might also occur in the physical properties of face-centred cubic metals has been investigated here under more experimentally accessible conditions for gold, allowing for comparison with future computer simulations of this material. The thermal expansion of gold has been determined by X-ray powder diffraction from 40 K up to the melting point (1337 K). For the entire temperature range investigated, the unit-cell volume can be represented in the following way: a second-order Grüneisen approximation to the zero-pressure volumetric equation of state, with the internal energy calculated via a Debye model, is used to represent the thermal expansion of the 'perfect crystal'. Gold shows a nonlinear increase in thermal expansion that departs from this Grüneisen-Debye model prior to melting, which is probably a result of the generation of point defects over a large range of temperatures, beginning at T / T m > 0.75 (a similar homologous T to where softening has been observed in the elastic moduli of Au). Therefore, the thermodynamic theory of point defects was used to include the additional volume of the vacancies at high temperatures ('real crystal'), resulting in the following fitted parameters: Q = ( V 0 K 0 )/γ = 4.04 (1) × 10 -18  J, V 0 = 67.1671 (3) Å 3 , b = ( K 0 ' - 1)/2 = 3.84 (9), θ D = 182 (2) K, ( v f /Ω)exp( s f / k B ) = 1.8 (23) and h f = 0.9 (2) eV, where V 0 is the unit-cell volume at 0 K, K 0 and K 0 ' are the isothermal incompressibility and its first derivative with respect to pressure (evaluated at zero pressure), γ is a Grüneisen parameter, θ D is the Debye temperature, v f , h f and s f are the vacancy formation volume, enthalpy and entropy, respectively, Ω is the average volume per atom, and k B is Boltzmann's constant.

Optically inactive defects in monolayer and bilayer phosphorene: A first-principles study

NASA Astrophysics Data System (ADS)

Huang, Ling-yi; Zhang, Xu; Zhang, Mingliang; Lu, Gang

2018-05-01

Many-body excitonic effect is crucial in two-dimensional (2D) materials and can significantly impact their optoelectronic properties. Because defects are inevitable in 2D materials, understanding how they influence the optical and excitonic properties of the 2D materials is of significant scientific and technological importance. Here we focus on intrinsic point defects in monolayer and bilayer phosphorene and examine whether and how their optoelectronic properties may be modified by the defects. Based on large-scale first-principles calculations, we have systematically explored the optical and excitonic properties of phosphorene in the presence and absence of the point defects. We find that the optical properties of bilayer phosphorene depend on the stacking order of the layers. More importantly, we reveal that the dominant point defects in few-layer phosphorene are optically inactive, which renders phosphorene particularly attractive in optoelectronic applications.

Characterization of Local Carrier Dynamics in AlN and AlGaN Films using High Spatial- and Time-resolution Cathodoluminescence Spectroscopy

DTIC Science & Technology

2012-10-12

21/2012 Abstract: In order to assess the impacts of structural and point defects on the local carrier (exciton) recombination dynamics in...quantitatively understood as functions of structural / point defect and impurity concentrations (crystal imperfections). However, only few papers [5...NOTES 14. ABSTRACT In order to assess the impacts of structural and point defects on the local carrier (exciton) recombination dynamics in wide bandgap

Chromatic Multifocal Pupillometer for Objective Perimetry and Diagnosis of Patients with Retinitis Pigmentosa.

PubMed

Chibel, Ron; Sher, Ifat; Ben Ner, Daniel; Mhajna, Mohamad O; Achiron, Asaf; Hajyahia, Soad; Skaat, Alon; Berchenko, Yakir; Oberman, Bernice; Kalter-Leibovici, Ofra; Freedman, Laurence; Rotenstreich, Ygal

2016-09-01

To assess visual field (VF) defects and retinal function objectively in healthy participants and patients with retinitis pigmentosa (RP) using a chromatic multifocal pupillometer. Cross-sectional study. The right eyes of 16 healthy participants and 13 RP patients. Pupil responses to red and blue light (peak, 485 and 625 nm, respectively) presented by 76 light-emitting diodes, 1.8-mm spot size at different locations of a 16.2° VF were recorded. Subjective VFs of RP patients were determined using chromatic dark-adapted Goldmann VFs (CDA-GVFs). Six healthy participants underwent 2 pupillometer examinations to determine test-retest reliability. Three parameters of pupil contraction were determined automatically: percentage of change of pupil size (PPC), maximum contraction velocity (MCV; in pixels per second), and latency of MCV (LMCV; in seconds). The fraction of functional VF was determined by CDA-GVF. In healthy participants, higher PPC and MCV were measured in response to blue compared with red light. The LMCV in response to blue light was relatively constant throughout the VF. Healthy participants demonstrated higher PPC and MCV and shorter LMCV in central compared with peripheral test points in response to red light. Test-retest correlation coefficients were 0.7 for PPC and 0.5 for MCV. In RP patients, test point in which the PPC and MCV were lower than 4 standard errors from the mean of healthy participants correlated with areas that were indicated as nonseeing by CDA-GVF. The mean absolute deviation in LMCV parameter in response to the red light between different test point was significantly higher in RP patients (range, 0.16-0.47) than in healthy participants (range, 0.02-0.16; P < 0.0001) and indicated its usefulness as a diagnostic tool with high sensitivity and specificity (area under the receiver operating characteristic curve (AUC), 0.97, Mann-Whitney-Wilcoxon analysis). Randomly reducing the number of test points to a total of 15 points did not significantly reduce the AUC in RP diagnosis based on this parameter. This study demonstrates the feasibility of using a chromatic multifocal pupillometer for objective diagnosis of RP and assessment of VF defects. Copyright © 2016 American Academy of Ophthalmology. Published by Elsevier Inc. All rights reserved.

Modeling a distribution of point defects as misfitting inclusions in stressed solids

NASA Astrophysics Data System (ADS)

Cai, W.; Sills, R. B.; Barnett, D. M.; Nix, W. D.

2014-05-01

The chemical equilibrium distribution of point defects modeled as non-overlapping, spherical inclusions with purely positive dilatational eigenstrain in an isotropically elastic solid is derived. The compressive self-stress inside existing inclusions must be excluded from the stress dependence of the equilibrium concentration of the point defects, because it does no work when a new inclusion is introduced. On the other hand, a tensile image stress field must be included to satisfy the boundary conditions in a finite solid. Through the image stress, existing inclusions promote the introduction of additional inclusions. This is contrary to the prevailing approach in the literature in which the equilibrium point defect concentration depends on a homogenized stress field that includes the compressive self-stress. The shear stress field generated by the equilibrium distribution of such inclusions is proved to be proportional to the pre-existing stress field in the solid, provided that the magnitude of the latter is small, so that a solid containing an equilibrium concentration of point defects can be described by a set of effective elastic constants in the small-stress limit.

Multiscale modeling of thermal conductivity of high burnup structures in UO 2 fuels

DOE PAGES

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

2015-12-22

The high burnup structure forming at the rim region in UO 2 based nuclear fuel pellets has interesting physical properties such as improved thermal conductivity, even though it contains a high density of grain boundaries and micron-size gas bubbles. To understand this counterintuitive phenomenon, mesoscale heat conduction simulations with inputs from atomistic simulations and experiments were conducted to study the thermal conductivities of a small-grain high burnup microstructure and two large-grain unrestructured microstructures. We concluded that the phonon scattering effects caused by small point defects such as dispersed Xe atoms in the grain interior must be included in order tomore » correctly predict the thermal transport properties of these microstructures. In extreme cases, even a small concentration of dispersed Xe atoms such as 10 -5 can result in a lower thermal conductivity in the large-grain unrestructured microstructures than in the small-grain high burnup structure. The high-density grain boundaries in a high burnup structure act as defect sinks and can reduce the concentration of point defects in its grain interior and improve its thermal conductivity in comparison with its large-grain counterparts. Furthermore, an analytical model was developed to describe the thermal conductivity at different concentrations of dispersed Xe, bubble porosities, and grain sizes. Upon calibration, the model is robust and agrees well with independent heat conduction modeling over a wide range of microstructural parameters.« less

Coarsening of stripe patterns: variations with quench depth and scaling.

PubMed

Tripathi, Ashwani K; Kumar, Deepak

2015-02-01

The coarsening of stripe patterns when the system is evolved from random initial states is studied by varying the quench depth ε, which is a measure of distance from the transition point of the stripe phase. The dynamics of the growth of stripe order, which is characterized by two length scales, depends on the quench depth. The growth exponents of the two length scales vary continuously with ε. The decay exponents for free energy, stripe curvature, and densities of defects like grain boundaries and dislocations also show similar variation. This implies a breakdown of the standard picture of nonequilibrium dynamical scaling. In order to understand the variations with ε we propose an additional scaling with a length scale dependent on ε. The main contribution to this length scale comes from the "pinning potential," which is unique to systems where the order parameter is spatially periodic. The periodic order parameter gives rise to an ε-dependent potential, which can pin defects like grain boundaries, dislocations, etc. This additional scaling provides a compact description of variations of growth exponents with quench depth in terms of just one exponent for each of the length scales. The relaxation of free energy, stripe curvature, and the defect densities have also been related to these length scales. The study is done at zero temperature using Swift-Hohenberg equation in two dimensions.

Luminescence properties of defects in GaN

NASA Astrophysics Data System (ADS)

Reshchikov, Michael A.; Morkoç, Hadis

2005-03-01

Gallium nitride (GaN) and its allied binaries InN and AIN as well as their ternary compounds have gained an unprecedented attention due to their wide-ranging applications encompassing green, blue, violet, and ultraviolet (UV) emitters and detectors (in photon ranges inaccessible by other semiconductors) and high-power amplifiers. However, even the best of the three binaries, GaN, contains many structural and point defects caused to a large extent by lattice and stacking mismatch with substrates. These defects notably affect the electrical and optical properties of the host material and can seriously degrade the performance and reliability of devices made based on these nitride semiconductors. Even though GaN broke the long-standing paradigm that high density of dislocations precludes acceptable device performance, point defects have taken the center stage as they exacerbate efforts to increase the efficiency of emitters, increase laser operation lifetime, and lead to anomalies in electronic devices. The point defects include native isolated defects (vacancies, interstitial, and antisites), intentional or unintentional impurities, as well as complexes involving different combinations of the isolated defects. Further improvements in device performance and longevity hinge on an in-depth understanding of point defects and their reduction. In this review a comprehensive and critical analysis of point defects in GaN, particularly their manifestation in luminescence, is presented. In addition to a comprehensive analysis of native point defects, the signatures of intentionally and unintentionally introduced impurities are addressed. The review discusses in detail the characteristics and the origin of the major luminescence bands including the ultraviolet, blue, green, yellow, and red bands in undoped GaN. The effects of important group-II impurities, such as Zn and Mg on the photoluminescence of GaN, are treated in detail. Similarly, but to a lesser extent, the effects of other impurities, such as C, Si, H, O, Be, Mn, Cd, etc., on the luminescence properties of GaN are also reviewed. Further, atypical luminescence lines which are tentatively attributed to the surface and structural defects are discussed. The effect of surfaces and surface preparation, particularly wet and dry etching, exposure to UV light in vacuum or controlled gas ambient, annealing, and ion implantation on the characteristics of the defect-related emissions is described.

Magnetorheological finishing for removing surface and subsurface defects of fused silica optics

NASA Astrophysics Data System (ADS)

Catrin, Rodolphe; Neauport, Jerome; Taroux, Daniel; Cormont, Philippe; Maunier, Cedric; Lambert, Sebastien

2014-09-01

We investigate the capacity of magnetorheological finishing (MRF) process to remove surface and subsurface defects of fused silica optics. Polished samples with engineered surface and subsurface defects were manufactured and characterized. Uniform material removals were performed with a QED Q22-XE machine using different MRF process parameters in order to remove these defects. We provide evidence that whatever the MRF process parameters are, MRF is able to remove surface and subsurface defects. Moreover, we show that MRF induces a pollution of the glass interface similar to conventional polishing processes.

System-size convergence of point defect properties: The case of the silicon vacancy

NASA Astrophysics Data System (ADS)

Corsetti, Fabiano; Mostofi, Arash A.

2011-07-01

We present a comprehensive study of the vacancy in bulk silicon in all its charge states from 2+ to 2-, using a supercell approach within plane-wave density-functional theory, and systematically quantify the various contributions to the well-known finite size errors associated with calculating formation energies and stable charge state transition levels of isolated defects with periodic boundary conditions. Furthermore, we find that transition levels converge faster with respect to supercell size when only the Γ-point is sampled in the Brillouin zone, as opposed to a dense k-point sampling. This arises from the fact that defect level at the Γ-point quickly converges to a fixed value which correctly describes the bonding at the defect center. Our calculated transition levels with 1000-atom supercells and Γ-point only sampling are in good agreement with available experimental results. We also demonstrate two simple and accurate approaches for calculating the valence band offsets that are required for computing formation energies of charged defects, one based on a potential averaging scheme and the other using maximally-localized Wannier functions (MLWFs). Finally, we show that MLWFs provide a clear description of the nature of the electronic bonding at the defect center that verifies the canonical Watkins model.

PyCDT: A Python toolkit for modeling point defects in semiconductors and insulators

DOE PAGES

Broberg, Danny; Medasani, Bharat; Zimmermann, Nils E. R.; ...

2018-02-13

Point defects have a strong impact on the performance of semiconductor and insulator materials used in technological applications, spanning microelectronics to energy conversion and storage. The nature of the dominant defect types, how they vary with processing conditions, and their impact on materials properties are central aspects that determine the performance of a material in a certain application. This information is, however, difficult to access directly from experimental measurements. Consequently, computational methods, based on electronic density functional theory (DFT), have found widespread use in the calculation of point-defect properties. Here we have developed the Python Charged Defect Toolkit (PyCDT) tomore » expedite the setup and post-processing of defect calculations with widely used DFT software. PyCDT has a user-friendly command-line interface and provides a direct interface with the Materials Project database. This allows for setting up many charged defect calculations for any material of interest, as well as post-processing and applying state-of-the-art electrostatic correction terms. Our paper serves as a documentation for PyCDT, and demonstrates its use in an application to the well-studied GaAs compound semiconductor. As a result, we anticipate that the PyCDT code will be useful as a framework for undertaking readily reproducible calculations of charged point-defect properties, and that it will provide a foundation for automated, high-throughput calculations.« less

PyCDT: A Python toolkit for modeling point defects in semiconductors and insulators

NASA Astrophysics Data System (ADS)

Broberg, Danny; Medasani, Bharat; Zimmermann, Nils E. R.; Yu, Guodong; Canning, Andrew; Haranczyk, Maciej; Asta, Mark; Hautier, Geoffroy

2018-05-01

Point defects have a strong impact on the performance of semiconductor and insulator materials used in technological applications, spanning microelectronics to energy conversion and storage. The nature of the dominant defect types, how they vary with processing conditions, and their impact on materials properties are central aspects that determine the performance of a material in a certain application. This information is, however, difficult to access directly from experimental measurements. Consequently, computational methods, based on electronic density functional theory (DFT), have found widespread use in the calculation of point-defect properties. Here we have developed the Python Charged Defect Toolkit (PyCDT) to expedite the setup and post-processing of defect calculations with widely used DFT software. PyCDT has a user-friendly command-line interface and provides a direct interface with the Materials Project database. This allows for setting up many charged defect calculations for any material of interest, as well as post-processing and applying state-of-the-art electrostatic correction terms. Our paper serves as a documentation for PyCDT, and demonstrates its use in an application to the well-studied GaAs compound semiconductor. We anticipate that the PyCDT code will be useful as a framework for undertaking readily reproducible calculations of charged point-defect properties, and that it will provide a foundation for automated, high-throughput calculations.

PyCDT: A Python toolkit for modeling point defects in semiconductors and insulators

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

Broberg, Danny; Medasani, Bharat; Zimmermann, Nils E. R.

Point defects have a strong impact on the performance of semiconductor and insulator materials used in technological applications, spanning microelectronics to energy conversion and storage. The nature of the dominant defect types, how they vary with processing conditions, and their impact on materials properties are central aspects that determine the performance of a material in a certain application. This information is, however, difficult to access directly from experimental measurements. Consequently, computational methods, based on electronic density functional theory DFT), have found widespread use in the calculation of point defect properties. Here we have developed the Python Charged Defect Toolkit (PyCDT)more » to expedite the setup and post-processing of defect calculations with widely used DFT software. PyCDT has a user-friendly command-line interface and provides a direct interface with the Materials Project database. This allows for setting up many charged defect calculations for any material of interest, as well as post-processing and applying state-of-the-art electrostatic correction terms. Our paper serves as a documentation for PyCDT, and demonstrates its use in an application to the well-studied GaAs compound semiconductor. We anticipate that the PyCDT code will be useful as a framework for undertaking readily reproducible calculations of charged point-defect properties, and that it will provide a foundation for automated, high-throughput calculations.« less

PyCDT: A Python toolkit for modeling point defects in semiconductors and insulators

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

Broberg, Danny; Medasani, Bharat; Zimmermann, Nils E. R.

Point defects have a strong impact on the performance of semiconductor and insulator materials used in technological applications, spanning microelectronics to energy conversion and storage. The nature of the dominant defect types, how they vary with processing conditions, and their impact on materials properties are central aspects that determine the performance of a material in a certain application. This information is, however, difficult to access directly from experimental measurements. Consequently, computational methods, based on electronic density functional theory (DFT), have found widespread use in the calculation of point-defect properties. Here we have developed the Python Charged Defect Toolkit (PyCDT) tomore » expedite the setup and post-processing of defect calculations with widely used DFT software. PyCDT has a user-friendly command-line interface and provides a direct interface with the Materials Project database. This allows for setting up many charged defect calculations for any material of interest, as well as post-processing and applying state-of-the-art electrostatic correction terms. Our paper serves as a documentation for PyCDT, and demonstrates its use in an application to the well-studied GaAs compound semiconductor. As a result, we anticipate that the PyCDT code will be useful as a framework for undertaking readily reproducible calculations of charged point-defect properties, and that it will provide a foundation for automated, high-throughput calculations.« less

Line and point defects in nonlinear anisotropic solids

NASA Astrophysics Data System (ADS)

Golgoon, Ashkan; Yavari, Arash

2018-06-01

In this paper, we present some analytical solutions for the stress fields of nonlinear anisotropic solids with distributed line and point defects. In particular, we determine the stress fields of (i) a parallel cylindrically symmetric distribution of screw dislocations in infinite orthotropic and monoclinic media, (ii) a cylindrically symmetric distribution of parallel wedge disclinations in an infinite orthotropic medium, (iii) a distribution of edge dislocations in an orthotropic medium, and (iv) a spherically symmetric distribution of point defects in a transversely isotropic spherical ball.

Accurate modeling of defects in graphene transport calculations

NASA Astrophysics Data System (ADS)

Linhart, Lukas; Burgdörfer, Joachim; Libisch, Florian

2018-01-01

We present an approach for embedding defect structures modeled by density functional theory into large-scale tight-binding simulations. We extract local tight-binding parameters for the vicinity of the defect site using Wannier functions. In the transition region between the bulk lattice and the defect the tight-binding parameters are continuously adjusted to approach the bulk limit far away from the defect. This embedding approach allows for an accurate high-level treatment of the defect orbitals using as many as ten nearest neighbors while keeping a small number of nearest neighbors in the bulk to render the overall computational cost reasonable. As an example of our approach, we consider an extended graphene lattice decorated with Stone-Wales defects, flower defects, double vacancies, or silicon substitutes. We predict distinct scattering patterns mirroring the defect symmetries and magnitude that should be experimentally accessible.

A DFT study on the failure mechanism of Al2O3 film by various point defects in solution

NASA Astrophysics Data System (ADS)

Zhang, Chuan-Hui; Chen, Bao; Jin, Ying; Sun, Dong-Bai

2018-03-01

The defects on oxide film surface are very important, and they would occur when the film is peeled or scratched. The periodic DFT calculations have been performed on Al2O3 surface to model the influences of various point-defects. Three kinds of point defect surfaces (vacancy, inversion, substitution) are considered, and the molecular H2O dissociation and the transition state are calculated. The predicted formation energy of O vacancy is 8.30 eV, whereas that corresponding to the formation of Al vacancy is found to be at least a 55% larger. On the vacancy point defect surfaces, upward H2O molecule surfaces prefer to occur chemical reaction, leading the surfaces to be hydroxylated. And then the D-Cl-substitution-Al surface is corroded, which suggests a Cl adsorption induced failure mechanism of the oxide film. At last, the process of H2O dissociation on the OH-substitution-Al surfaces with four or five transition paths are discussed.

Unraveling energy conversion modeling in the intrinsic persistent upconverted luminescence of solids: a study of native point defects in antiferromagnetic Er2O3.

PubMed

Huang, Bolong

2016-05-11

We investigated the mechanism of the intrinsic persistent luminescence of Er2O3 in the A-type lattice based on first-principles calculations. We found that the native point defects were engaged in mutual subtle interactions in the form of chemical reactions between different charge states. The release of energy related to lattice distortion facilitates the conversion of energy for electrons to be transported between the valence band and the trap levels or even between the deep trap levels so as to generate persistent luminescence. The defect transitions that take place along the zero-phonon line release energy to enable optical transitions, with the exact amount of negative effective correlation energy determined by the lattice distortions. Our calculations on the thermodynamic transition levels confirm that both the visible and NIR experimentally observed intrinsic persistent luminescence (phosphor or afterglow) are related to the thermodynamic transition levels of oxygen-related defects, and the thermodynamic transition levels within different charge states for these defects are independent of the chemical potentials of the given species. Lattice distortion defects such as anion Frenkel (a-Fr) pair defects play an important role in transporting O-related defects between different lattice sites. To obtain red persistent luminescence that matches the biological therapeutic window, it is suggested to increase the electron transition levels between high-coordinated O vacancies and related metastable a-Fr defects; a close-packed core-shell structure is required to quench low-coordinated O-related defects so as to reduce the green band luminescence. We further established a conversed chain reaction (CCR) model to interpret the energy conversion process of persistent luminescence in terms of the inter-reactions of native point defects between different charge states. It is advantageous to use the study of defect levels combined with formation energies to suggest limits to doping energy and explain photostimulated luminescence in terms of native point defects.

A computational framework for automation of point defect calculations

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

Goyal, Anuj; Gorai, Prashun; Peng, Haowei

We have developed a complete and rigorously validated open-source Python framework to automate point defect calculations using density functional theory. Furthermore, the framework provides an effective and efficient method for defect structure generation, and creation of simple yet customizable workflows to analyze defect calculations. This package provides the capability to compute widely-accepted correction schemes to overcome finite-size effects, including (1) potential alignment, (2) image-charge correction, and (3) band filling correction to shallow defects. Using Si, ZnO and In2O3 as test examples, we demonstrate the package capabilities and validate the methodology.

A computational framework for automation of point defect calculations

DOE PAGES

Goyal, Anuj; Gorai, Prashun; Peng, Haowei; ...

2017-01-13

We have developed a complete and rigorously validated open-source Python framework to automate point defect calculations using density functional theory. Furthermore, the framework provides an effective and efficient method for defect structure generation, and creation of simple yet customizable workflows to analyze defect calculations. This package provides the capability to compute widely-accepted correction schemes to overcome finite-size effects, including (1) potential alignment, (2) image-charge correction, and (3) band filling correction to shallow defects. Using Si, ZnO and In2O3 as test examples, we demonstrate the package capabilities and validate the methodology.

Defect interactions in GaAs single crystals

NASA Technical Reports Server (NTRS)

Gatos, H. C.; Lagowski, J.

1984-01-01

The two-sublattice structural configuration of GaAs and deviations from stoichiometry render the generation and interaction of electrically active point defects (and point defect complexes) critically important for device applications and very complex. Of the defect-induced energy levels, those lying deep into the energy band are very effective lifetime ""killers". The level 0.82 eV below the condition band, commonly referred to as EL2, is a major deep level, particularly in melt-grown GaAs. This level is associated with an antisite defect complex (AsGa - VAS). Possible mechanisms of its formation and its annihilation were further developed.

Imaging atomic-scale effects of high-energy ion irradiation on superconductivity and vortex pinning in Fe(Se,Te)

PubMed Central

Massee, Freek; Sprau, Peter Oliver; Wang, Yong-Lei; Davis, J. C. Séamus; Ghigo, Gianluca; Gu, Genda D.; Kwok, Wai-Kwong

2015-01-01

Maximizing the sustainable supercurrent density, JC, is crucial to high-current applications of superconductivity. To achieve this, preventing dissipative motion of quantized vortices is key. Irradiation of superconductors with high-energy heavy ions can be used to create nanoscale defects that act as deep pinning potentials for vortices. This approach holds unique promise for high-current applications of iron-based superconductors because JC amplification persists to much higher radiation doses than in cuprate superconductors without significantly altering the superconducting critical temperature. However, for these compounds, virtually nothing is known about the atomic-scale interplay of the crystal damage from the high-energy ions, the superconducting order parameter, and the vortex pinning processes. We visualize the atomic-scale effects of irradiating FeSexTe1−x with 249-MeV Au ions and find two distinct effects: compact nanometer-sized regions of crystal disruption or “columnar defects,” plus a higher density of single atomic site “point” defects probably from secondary scattering. We directly show that the superconducting order is virtually annihilated within the former and suppressed by the latter. Simultaneous atomically resolved images of the columnar crystal defects, the superconductivity, and the vortex configurations then reveal how a mixed pinning landscape is created, with the strongest vortex pinning occurring at metallic core columnar defects and secondary pinning at clusters of point-like defects, followed by collective pinning at higher fields. PMID:26601180

Steady distribution structure of point defects near crystal-melt interface under pulling stop of CZ Si crystal

NASA Astrophysics Data System (ADS)

Abe, T.; Takahashi, T.; Shirai, K.

2017-02-01

In order to reveal a steady distribution structure of point defects of no growing Si on the solid-liquid interface, the crystals were grown at a high pulling rate, which Vs becomes predominant, and the pulling was suddenly stopped. After restoring the variations of the crystal by the pulling-stop, the crystals were then left in prolonged contact with the melt. Finally, the crystals were detached and rapidly cooled to freeze point defects and then a distribution of the point defects of the as-grown crystals was observed. As a result, a dislocation loop (DL) region, which is formed by the aggregation of interstitials (Is), was formed over the solid-liquid interface and was surrounded with a Vs-and-Is-free recombination region (Rc-region), although the entire crystals had been Vs rich in the beginning. It was also revealed that the crystal on the solid-liquid interface after the prolonged contact with the melt can partially have a Rc-region to be directly in contact with the melt, unlike a defect distribution of a solid-liquid interface that has been growing. This experimental result contradicts a hypothesis of Voronkov's diffusion model, which always assumes the equilibrium concentrations of Vs and Is as the boundary condition for distribution of point defects on the growth interface. The results were disscussed from a qualitative point of view of temperature distribution and thermal stress by the pulling-stop.

CFRTP and stainless steel laser joining: Thermal defects analysis and joining parameters optimization

NASA Astrophysics Data System (ADS)

Jiao, Junke; Xu, Zifa; Wang, Qiang; Sheng, Liyuan; Zhang, Wenwu

2018-07-01

Experiments with different joining parameters were carried out on fiber laser welding system to explore the mechanism of CFRTP/stainless steel joining and the influence of the parameters on the joining quality. The thermal defect and the microstructure of the joint was tested by SEM, EDS. The joint strength and the thermal defect zone width was measured by the tensile tester and the laser confocal microscope, respectively. The influence of parameters such as the laser power, the joining speed and the clamper pressure on the stainless steel surface thermal defect and the joint strength was analyzed. The result showed that the thermal defect on the stainless steel surface would change metal's mechanical properties and reduce its service life. A chemical bonding was found between the CFRTP and the stainless steel besides the physical bonding and the mechanical bonding. The highest shear stress was obtained as the laser power, the joining speed and the clamper pressure is 280 W, 4 mm/s and 0.15 MPa, respectively.

Intrinsic point defects in off-stoichiometric Cu2ZnSnSe4: A neutron diffraction study

NASA Astrophysics Data System (ADS)

Gurieva, Galina; Valle Rios, Laura Elisa; Franz, Alexandra; Whitfield, Pamela; Schorr, Susan

2018-04-01

This work is an experimental study of intrinsic point defects in off-stoichiometric kesterite type CZTSe by means of neutron powder diffraction. We revealed the existence of copper vacancies (VCu), various cation anti site defects (CuZn, ZnCu, ZnSn, SnZn, and CuZn), as well as interstitials (Cui, Zni) in a wide range of off-stoichiometric polycrystalline powder samples synthesized by the solid state reaction. The results show that the point defects present in off-stoichiometric CZTSe agree with the off-stoichiometry type model, assuming certain cation substitutions accounting for charge balance. In addition to the known off-stoichiometry types A-H, new types (I-L) have been introduced. For the very first time, a correlation between the chemical composition of the CZTSe kesterite type phase and the occurring intrinsic point defects is presented. In addition to the off-stoichiometry type specific defects, the Cu/Zn disorder is always present in the CZTSe phase. In Cu-poor/Zn-rich CZTSe, a composition considered as the one that delivers the best photovoltaic performance, mainly copper vacancies, ZnCu and ZnSn anti sites are present. Also, this compositional region shows the lowest degree of Cu/Zn disorder.

Development of Zinc Tin Nitride for Application as an Earth Abundant Photovoltaic Absorber

NASA Astrophysics Data System (ADS)

Fioretti, Angela N.

In recent years, many new potential absorber materials based on earth-abundant and non-toxic elements have been predicted. These materials, often made in thin film form and known to absorb light 10-1000 times more e ciently than crystalline silicon, could lower module cost and enable broader solar deployment. One such material is zinc tin nitride (ZnSnN 2), a II-IV-nitride analog of the III-nitride materials, which was identified as a suitable solar absorber due to its direct bandgap, large absorption coefficient, and disorder-driven bandgap tunability. Despite these desirable properties, initial attempts at synthesis resulted in degenerate n-type carrier density. Computational work on the point defect formation energies for this material revealed three donor defects were likely the cause; specifically SnZn antisites, VN sites, and ON substitutions. Given this framework, a defect-driven hypothesis was proposed as a starting point for the present work: if each donor defect could be addressed by tuning deposition parameters, n-type degeneracy may be defeated. By using combinatorial co- sputtering to grow compositionally-graded thin film samples, n-type carrier density was reduced by two orders of magnitude compared to state-of-the-art. This reduction in carrier density was observed for zinc-rich samples, which supported the defect-driven hypothesis initially proposed. These results and their implications are the topic of Chapter 2. Further carrier density control in zinc-rich ZTN was achieved via hydrogen incorporation and post-growth annealing. This strategy was hypothesized to operate by passivating acceptor defects to avoid self-compensation, which were then activated by hydrogen drive- out upon annealing. Carrier density was reduced another order of magnitude using this technique, which is presented in Chapter 3. After defeating n-type degeneracy, a deeper understanding of the electronic structure was pursued. Photoluminescence (PL) was used to study electronic structure and recombination pathways in zinc-rich ZTN, and excitonic emission was observed despite its many crystallographic defects. PL results are presented in Chapter 4. Ultimately, this work has advanced the field of ZTN research both technologically and scientifically, by providing strategies for self-doping control and identifying critical defect interactions giving rise to n-type degeneracy and carrier density reduction.

Primary damage formation in bcc iron

NASA Astrophysics Data System (ADS)

Stoller, R. E.; Odette, G. R.; Wirth, B. D.

1997-11-01

Primary defect formation in bee iron has been extensively investigated using the methods of molecular dynamics (MD) and Monte Carlo (MC) simulation. This research has employed a modified version of the Finnis-Sinclair interatomic potential. MD was used in the simulation of displacement cascades with energies up to 40 keV and to examine the migration of the interstitial clusters that were observed to form in the cascade simulations. Interstitial cluster binding energies and the stable cluster configurations were determined by structural relaxation and energy minimization using a MC method with simulated annealing. Clusters containing up to 19 interstitials were examined. Taken together with the previous work, these new simulations provide a reasonably complete description of primary defect formation in iron. The results of the displacement cascade simulations have been used to characterize the energy and temperature dependence of primary defect formation in terms of two parameters: (1) the number of surviving point defects and (2) the fraction of the surviving defects that are contained in clusters. The number of surviving point defects is expressed as a fraction of the atomic displacements calculated using the secondary displacement model of Norgett-Robinson-Torrens (NRT). Although the results of the high energy simulations are generally consistent with those obtained at lower energies, two notable exceptions were observed. The first is that extensive subcascade formation at 40 keV leads to a higher defect survival fraction than would be predicted from extrapolation of the results obtained for energies up to 20 keV. The stable defect fraction obtained from the MD simulations is a smoothly decreasing function up to 20 keV. Subcascade formation leads to a slight increase in this ratio at 40 keV, where the value is about the same as at 10 keV. Secondly, the potential for a significant level of in-cascade vacancy clustering was observed. Previous cascade studies employing this potential have reported extensive interstitial clustering, but little evidence of vacancy clustering. Interstitial clusters were found to be strongly bound, with binding energies in excess of 1 eV. The larger clusters exhibited a complex, 3D structure and were composed of <111> crowdions. These clusters were observed to migrate by collective <111> translations with an activation energy on the order of 0.1 eV.

Deterministic Role of Collision Cascade Density in Radiation Defect Dynamics in Si

NASA Astrophysics Data System (ADS)

Wallace, J. B.; Aji, L. B. Bayu; Shao, L.; Kucheyev, S. O.

2018-05-01

The formation of stable radiation damage in solids often proceeds via complex dynamic annealing (DA) processes, involving point defect migration and interaction. The dependence of DA on irradiation conditions remains poorly understood even for Si. Here, we use a pulsed ion beam method to study defect interaction dynamics in Si bombarded in the temperature range from ˜-30 ° C to 210 °C with ions in a wide range of masses, from Ne to Xe, creating collision cascades with different densities. We demonstrate that the complexity of the influence of irradiation conditions on defect dynamics can be reduced to a deterministic effect of a single parameter, the average cascade density, calculated by taking into account the fractal nature of collision cascades. For each ion species, the DA rate exhibits two well-defined Arrhenius regions where different DA mechanisms dominate. These two regions intersect at a critical temperature, which depends linearly on the cascade density. The low-temperature DA regime is characterized by an activation energy of ˜0.1 eV , independent of the cascade density. The high-temperature regime, however, exhibits a change in the dominant DA process for cascade densities above ˜0.04 at.%, evidenced by an increase in the activation energy. These results clearly demonstrate a crucial role of the collision cascade density and can be used to predict radiation defect dynamics in Si.

Deterministic Role of Collision Cascade Density in Radiation Defect Dynamics in Si.

PubMed

Wallace, J B; Aji, L B Bayu; Shao, L; Kucheyev, S O

2018-05-25

The formation of stable radiation damage in solids often proceeds via complex dynamic annealing (DA) processes, involving point defect migration and interaction. The dependence of DA on irradiation conditions remains poorly understood even for Si. Here, we use a pulsed ion beam method to study defect interaction dynamics in Si bombarded in the temperature range from ∼-30 °C to 210 °C with ions in a wide range of masses, from Ne to Xe, creating collision cascades with different densities. We demonstrate that the complexity of the influence of irradiation conditions on defect dynamics can be reduced to a deterministic effect of a single parameter, the average cascade density, calculated by taking into account the fractal nature of collision cascades. For each ion species, the DA rate exhibits two well-defined Arrhenius regions where different DA mechanisms dominate. These two regions intersect at a critical temperature, which depends linearly on the cascade density. The low-temperature DA regime is characterized by an activation energy of ∼0.1  eV, independent of the cascade density. The high-temperature regime, however, exhibits a change in the dominant DA process for cascade densities above ∼0.04 at.%, evidenced by an increase in the activation energy. These results clearly demonstrate a crucial role of the collision cascade density and can be used to predict radiation defect dynamics in Si.

Concentration and Mobility of Electrically-Conducting Defects in Olivine

NASA Astrophysics Data System (ADS)

Constable, S.; Roberts, J.; Duba, A.

2002-12-01

We have collected measurements of electrical conductivity and thermopower as a function of temperature and oxygen fugacity (f O2) on a sample of San Quintin dunite (95% olivine), and measurements of electrical conductivity equilibration after changes in f O2 on Mt.Porndon lherzolite (65% olivine). Both data sets have been analysed using nonlinear parameter inversion of mathematical models relating conductivity, thermopower, and diffusion kinetics to temperature, f O2, time, and defect concentration and mobility. From the dunite thermopower/conductivity data we are able to estimate the concentration and mobilities of electrically conducting defects. Our model allows electrons, small polarons (Fe+++ on Fe++ sites), and magnesium vacancies (V'' Mg) to contribute to conduction, but only polarons and V'' Mg are required by our data. Polarons dominate conduction below 1300°~C; at this temperature conduction, is equal for the two defects at all f O2 tested. Thermopower measurements allow us to estimate defect concentration independently from mobility, and so we can back out polaron mobility as 12.2x 10-6 exp(-1.05~eV/kT) m2V-1s-1 and magnesium vacancy mobility as 2.72x 10-6 exp(-1.09~eV/kT) m2V-1s-1. Electrical conductivity of the lherzolite, measured as a function of time after changes in the oxygen fugacity of the surrounding CO2/CO atmosphere, is used to infer the diffusivity of the point defects associated with the oxidation reactions. An observed f O2 dependence in the time constants associated with equilibration implies two species of fixed diffusivity, each with f O2-dependent concentrations. Although the rate-limiting step may not necessarily be associated with conducting defects, when time constants are converted to mobilities, the magnitudes and activation energies agree extremely well with the model presented above for the dunite, after one free parameter (effective grain size) is fit at a plausible 1.6~mm diameter. Not only does this study represent one of the few direct measurements of polaron mobility, but the very good agreement between two independent measurement techniques (thermopower versus equilibration kinetics) and two independent samples (dunite versus lherzolite) provides some level of confidence in the results. We are currently extending these modeling techniques to study olivine defect mobility anisotropy.

Vertical Root Fracture initiation in curved roots after root canal preparation: A dentinal micro-crack analysis with LED transillumination

PubMed Central

Martín-Biedma, Benjamín; Varela-Patiño, Purificación; Ruíz-Piñón, Manuel; Castelo-Baz, Pablo

2017-01-01

Background One of the causative factors of root defects is the increased friction produced by rotary instrumentation. A high canal curvature may increase stress, making the tooth more susceptible to dentinal cracks. The purpose of this study was to evaluate dentinal micro-crack formation with the ProTaper NEXT and ProTaper Universal systems using LED transillumination, and to analyze the micro-crack generated at the point of maximum canal curvature. Material and Methods 60 human mandibular premolars with curvatures between 30–49° and radii between 2–4 mm were used. The root canals were instrumented using the Protaper Universal® and Protaper NEXT® systems, with the aid of the Proglider® system. The obtained samples were sectioned transversely before subsequent analysis with LED transillumination at 2 mm and 8 mm from the apex and at the point of maximum canal curvature. Defects were scored: 0 for no defects; and 1 for micro-cracks. Results Root defects were not observed in the control group. The ProTaper NEXT system caused fewer defects (16.7%) than the ProTaper Universal system (40%) (P<0.05). The ProTaper Universal system caused significantly more micro-cracks at the point of maximum canal curvature than the ProTaper NEXT system (P<0.05). Conclusions Rotary instrumentation systems often generate root defects, but the ProTaper NEXT system generated fewer dentinal defects than the ProTaper Universal system. A higher prevalence of defects was found at the point of maximum curvature in the ProTaper Universal group. Key words:Curved root, Micro-crack, point of maximum canal curvature, ProTaper NEXT, ProTaper Universal, Vertical root fracture. PMID:29167712

Defect states of complexes involving a vacancy on the boron site in boronitrene

NASA Astrophysics Data System (ADS)

Ngwenya, T. B.; Ukpong, A. M.; Chetty, N.

2011-12-01

First principles calculations have been performed to investigate the ground state properties of freestanding monolayer hexagonal boronitrene (h-BN). We have considered monolayers that contain native point defects and their complexes, which form when the point defects bind with the boron vacancy on the nearest-neighbor position. The changes in the electronic structure are analyzed to show the extent of localization of the defect-induced midgap states. The variations in formation energies suggest that defective h-BN monolayers that contain carbon substitutional impurities are the most stable structures, irrespective of the changes in growth conditions. The high energies of formation of the boron vacancy complexes suggest that they are less stable, and their creation by ion bombardment would require high-energy ions compared to point defects. Using the relative positions of the derived midgap levels for the double vacancy complex, it is shown that the quasi-donor-acceptor pair interpretation of optical transitions is consistent with stimulated transitions between electron and hole states in boronitrene.

Accelerated defect visualization of microelectronic systems using binary search with fixed pitch-catch distance laser ultrasonic scanning

NASA Astrophysics Data System (ADS)

Park, Byeongjin; Sohn, Hoon

2018-04-01

The practicality of laser ultrasonic scanning is limited because scanning at a high spatial resolution demands a prohibitively long scanning time. Inspired by binary search, an accelerated defect visualization technique is developed to visualize defect with a reduced scanning time. The pitch-catch distance between the excitation point and the sensing point is also fixed during scanning to maintain a high signal-to-noise ratio of measured ultrasonic responses. The approximate defect boundary is identified by examining the interactions between ultrasonic waves and defect observed at the scanning points that are sparsely selected by a binary search algorithm. Here, a time-domain laser ultrasonic response is transformed into a spatial ultrasonic domain response using a basis pursuit approach so that the interactions between ultrasonic waves and defect can be better identified in the spatial ultrasonic domain. Then, the area inside the identified defect boundary is visualized as defect. The performance of the proposed defect visualization technique is validated through an experiment on a semiconductor chip. The proposed defect visualization technique accelerates the defect visualization process in three aspects: (1) The number of measurements that is necessary for defect visualization is dramatically reduced by a binary search algorithm; (2) The number of averaging that is necessary to achieve a high signal-to-noise ratio is reduced by maintaining the wave propagation distance short; and (3) With the proposed technique, defect can be identified with a lower spatial resolution than the spatial resolution required by full-field wave propagation imaging.

Dextrocardia

MedlinePlus

Cyanotic heart defect - dextrocardia; Congenital heart defect - dextrocardia; Birth defect - dextrocardia ... During the early weeks of pregnancy, the baby’s heart develops. Sometimes, it turns so that it points ...

Ab initio theory of the N2V defect in diamond for quantum memory implementation

NASA Astrophysics Data System (ADS)

Udvarhelyi, Péter; Thiering, Gergő; Londero, Elisa; Gali, Adam

2017-10-01

The N2V defect in diamond is characterized by means of ab initio methods relying on density functional theory calculated parameters of a Hubbard model Hamiltonian. It is shown that this approach appropriately describes the energy levels of correlated excited states induced by this defect. By determining its critical magneto-optical parameters, we propose to realize a long-living quantum memory by N2V defect, i.e., H 3 color center in diamond.

Characterization of oxygen defects in diamond by means of density functional theory calculations

NASA Astrophysics Data System (ADS)

Thiering, Gergő; Gali, Adam

2016-09-01

Point defects in diamond are of high interest as candidates for realizing solid state quantum bits, bioimaging agents, or ultrasensitive electric or magnetic field sensors. Various artificial diamond synthesis methods should introduce oxygen contamination in diamond, however, the incorporation of oxygen into diamond crystal and the nature of oxygen-related point defects are largely unknown. Oxygen may be potentially interesting as a source of quantum bits or it may interact with other point defects which are well established solid state qubits. Here we employ plane-wave supercell calculations within density functional theory, in order to characterize the electronic and magneto-optical properties of various oxygen-related defects. Besides the trivial single interstitial and substitutional oxygen defects we also consider their complexes with vacancies and hydrogen atoms. We find that oxygen defects are mostly electrically active and introduce highly correlated orbitals that pose a challenge for density functional theory modeling. Nevertheless, we are able to identify the fingerprints of substitutional oxygen defect, the oxygen-vacancy and oxygen-vacancy-hydrogen complexes in the electron paramagnetic resonance spectrum. We demonstrate that first principles calculations can predict the motional averaging of the electron paramagnetic resonance spectrum of defects that are subject to Jahn-Teller distortion. We show that the high-spin neutral oxygen-vacancy defect exhibits very fast nonradiative decay from its optical excited state that might hinder applying it as a qubit.

Experimental research and numerical optimisation of multi-point sheet metal forming implementation using a solid elastic cushion system

NASA Astrophysics Data System (ADS)

Tolipov, A. A.; Elghawail, A.; Shushing, S.; Pham, D.; Essa, K.

2017-09-01

There is a growing demand for flexible manufacturing techniques that meet the rapid changes in customer needs. A finite element analysis numerical optimisation technique was used to optimise the multi-point sheet forming process. Multi-point forming (MPF) is a flexible sheet metal forming technique where the same tool can be readily changed to produce different parts. The process suffers from some geometrical defects such as wrinkling and dimpling, which have been found to be the cause of the major surface quality problems. This study investigated the influence of parameters such as the elastic cushion hardness, blank holder force, coefficient of friction, cushion thickness and radius of curvature, on the quality of parts formed in a flexible multi-point stamping die. For those reasons, in this investigation, a multipoint forming stamping process using a blank holder was carried out in order to study the effects of the wrinkling, dimpling, thickness variation and forming force. The aim was to determine the optimum values of these parameters. Finite element modelling (FEM) was employed to simulate the multi-point forming of hemispherical shapes. Using the response surface method, the effects of process parameters on wrinkling, maximum deviation from the target shape and thickness variation were investigated. The results show that elastic cushion with proper thickness and polyurethane with the hardness of Shore A90. It has also been found that the application of lubrication cans improve the shape accuracy of the formed workpiece. These final results were compared with the numerical simulation results of the multi-point forming for hemispherical shapes using a blank-holder and it was found that using cushion hardness realistic to reduce wrinkling and maximum deviation.

FIBER OPTICS: Role of point defects in the photosensitivity of hydrogen-loaded phosphosilicate glass

NASA Astrophysics Data System (ADS)

Larionov, Yu V.

2010-08-01

It is shown that point defect modifications in hydrogen-loaded phosphosilicate glass (PSG) do not play a central role in determining its photosensitivity. Photochemical reactions that involve a two-step point defect modification and pre-exposure effect are incapable of accounting for photoinduced refractive index changes. It seems likely that a key role in UV-induced refractive index modifications is played by structural changes in the PSG network. Experimental data are presented that demonstrate intricate network rearrangement dynamics during UV exposure of PSG.

Effects of artificially produced defects on film thickness distribution in sliding EHD point contacts

NASA Technical Reports Server (NTRS)

Cusano, C.; Wedeven, L. D.

1981-01-01

The effects of artificially produced dents and grooves on the elastohydrodynamic (EHD) film thickness profile in a sliding point contact were investigated by means of optical interferometry. The defects, formed on the surface of a highly polished ball, were held stationary at various locations within and in the vicinity of the contact region while the disk was rotating. It is shown that the defects, having a geometry similar to what can be expected in practice, can dramatically change the film thickness which exists when no defects are present in or near the contact. This change in film thickness is mainly a function of the position of the defects in the inlet region, the geometry of the defects, the orientation of the defects in the case of grooves, and the depth of the defect relative to the central film thickness.

Electronic properties of deep-level defects in proton irradiated AlGaAs-GaAs solar cells

NASA Technical Reports Server (NTRS)

Li, S. S.

1981-01-01

Deep level transient spectroscopy and capacitance voltage techniques as well as analysis of the forward current voltage (I-V) characteristics and SEM-EIC data were carried out for proton irradiated GaAs solar cells over a wide range of proton energies and proton fluences. Defect and recombination parameters such as defect energy levels and density, carrier capture cross sections and lifetimes as well as diffusion lengths in the undoped n-GaAs LPE layers were determined. Good correlation between these defect parameters and solar cell performance parameters was obtained for GaAs solar cells irradiated by 200 and 290 KeV protons. It was found that 200 to 290 KeV protons will produce the most defects and damages to the GaAs solar cell structure used. The influence of the low temperature (200 to 400 C) periodic thermal annealing on the deep level defects and the performance of the 200 KeV proton irradiated cells is discussed.

Imaging atomic-level random walk of a point defect in graphene

NASA Astrophysics Data System (ADS)

Kotakoski, Jani; Mangler, Clemens; Meyer, Jannik C.

2014-05-01

Deviations from the perfect atomic arrangements in crystals play an important role in affecting their properties. Similarly, diffusion of such deviations is behind many microstructural changes in solids. However, observation of point defect diffusion is hindered both by the difficulties related to direct imaging of non-periodic structures and by the timescales involved in the diffusion process. Here, instead of imaging thermal diffusion, we stimulate and follow the migration of a divacancy through graphene lattice using a scanning transmission electron microscope operated at 60 kV. The beam-activated process happens on a timescale that allows us to capture a significant part of the structural transformations and trajectory of the defect. The low voltage combined with ultra-high vacuum conditions ensure that the defect remains stable over long image sequences, which allows us for the first time to directly follow the diffusion of a point defect in a crystalline material.

Insight into point defects and impurities in titanium from first principles

NASA Astrophysics Data System (ADS)

Nayak, Sanjeev K.; Hung, Cain J.; Sharma, Vinit; Alpay, S. Pamir; Dongare, Avinash M.; Brindley, William J.; Hebert, Rainer J.

2018-03-01

Titanium alloys find extensive use in the aerospace and biomedical industries due to a unique combination of strength, density, and corrosion resistance. Decades of mostly experimental research has led to a large body of knowledge of the processing-microstructure-properties linkages. But much of the existing understanding of point defects that play a significant role in the mechanical properties of titanium is based on semi-empirical rules. In this work, we present the results of a detailed self-consistent first-principles study that was developed to determine formation energies of intrinsic point defects including vacancies, self-interstitials, and extrinsic point defects, such as, interstitial and substitutional impurities/dopants. We find that most elements, regardless of size, prefer substitutional positions, but highly electronegative elements, such as C, N, O, F, S, and Cl, some of which are common impurities in Ti, occupy interstitial positions.

Ferromagnetism induced by point defect in Janus monolayer MoSSe regulated by strain engineering

NASA Astrophysics Data System (ADS)

Meng, Ming; Li, Tinghui; Li, Shaofeng; Liu, Kuili

2018-03-01

The formation and regulation of magnetism dependent on introduced defects in the Janus MoSSe monolayer has attracted much attention because of its potential application in spintronics. Here, we present a theoretical study of defect formation in the MoSSe monolayer and its introduced magnetism under external strain. The tensile deformation induced by external strain not only leads to decreases in defect formation energy, but also enhances magnetic characteristics. However, as compressed deformation increases, the magnetism in the structure induced by Se or S defects remains unchanged because this microstructural deformation adequately spin polarizes unpaired electrons of neighboring Mo atoms. Our results suggest the use of point defect and strain engineering in the Janus MoSSe monolayer for spintronics applications.

Native point defects in GaSb

NASA Astrophysics Data System (ADS)

Kujala, J.; Segercrantz, N.; Tuomisto, F.; Slotte, J.

2014-10-01

We have applied positron annihilation spectroscopy to study native point defects in Te-doped n-type and nominally undoped p-type GaSb single crystals. The results show that the dominant vacancy defect trapping positrons in bulk GaSb is the gallium monovacancy. The temperature dependence of the average positron lifetime in both p- and n-type GaSb indicates that negative ion type defects with no associated open volume compete with the Ga vacancies. Based on comparison with theoretical predictions, these negative ions are identified as Ga antisites. The concentrations of these negatively charged defects exceed the Ga vacancy concentrations nearly by an order of magnitude. We conclude that the Ga antisite is the native defect responsible for p-type conductivity in GaSb single crystals.

Image quality enhancement for skin cancer optical diagnostics

NASA Astrophysics Data System (ADS)

Bliznuks, Dmitrijs; Kuzmina, Ilona; Bolocko, Katrina; Lihachev, Alexey

2017-12-01

The research presents image quality analysis and enhancement proposals in biophotonic area. The sources of image problems are reviewed and analyzed. The problems with most impact in biophotonic area are analyzed in terms of specific biophotonic task - skin cancer diagnostics. The results point out that main problem for skin cancer analysis is the skin illumination problems. Since it is often not possible to prevent illumination problems, the paper proposes image post processing algorithm - low frequency filtering. Practical results show diagnostic results improvement after using proposed filter. Along that, filter do not reduces diagnostic results' quality for images without illumination defects. Current filtering algorithm requires empirical tuning of filter parameters. Further work needed to test the algorithm in other biophotonic applications and propose automatic filter parameter selection.

A micromechanical interpretation of the temperature dependence of Beremin model parameters for french RPV steel

NASA Astrophysics Data System (ADS)

Mathieu, Jean-Philippe; Inal, Karim; Berveiller, Sophie; Diard, Olivier

2010-11-01

Local approach to brittle fracture for low-alloyed steels is discussed in this paper. A bibliographical introduction intends to highlight general trends and consensual points of the topic and evokes debatable aspects. French RPV steel 16MND5 (equ. ASTM A508 Cl.3), is then used as a model material to study the influence of temperature on brittle fracture. A micromechanical modelling of brittle fracture at the elementary volume scale already used in previous work is then recalled. It involves a multiscale modelling of microstructural plasticity which has been tuned on experimental inter-phase and inter-granular stresses heterogeneities measurements. Fracture probability of the elementary volume can then be computed using a randomly attributed defect size distribution based on realistic carbides repartition. This defect distribution is then deterministically correlated to stress heterogeneities simulated within the microstructure using a weakest-link hypothesis on the elementary volume, which results in a deterministic stress to fracture. Repeating the process allows to compute Weibull parameters on the elementary volume. This tool is then used to investigate the physical mechanisms that could explain the already experimentally observed temperature dependence of Beremin's parameter for 16MND5 steel. It is showed that, assuming that the hypothesis made in this work about cleavage micro-mechanisms are correct, effective equivalent surface energy (i.e. surface energy plus plastically dissipated energy when blunting the crack tip) for propagating a crack has to be temperature dependent to explain Beremin's parameters temperature evolution.

Effects of LED phototherapy on bone defects grafted with MTA, bone morphogenetic proteins and guided bone regeneration: a Raman spectroscopic study.

PubMed

Pinheiro, Antonio L B; Soares, Luiz G P; Cangussú, Maria Cristina T; Santos, Nicole R S; Barbosa, Artur Felipe S; Silveira Júnior, Landulfo

2012-09-01

We studied peaks of calcium hydroxyapatite (CHA) and protein and lipid CH groups in defects grafted with mineral trioxide aggregate (MTA) treated or not with LED irradiation, bone morphogenetic proteins and guided bone regeneration. A total of 90 rats were divided into ten groups each of which was subdivided into three subgroups (evaluated at 15, 21 and 30 days after surgery). Defects were irradiated with LED light (wavelength 850 ± 10 nm) at 48-h intervals for 15 days. Raman readings were taken at the surface of the defects. There were no statistically significant differences in the CHA peaks among the nonirradiated defects at any of the experimental time-points. On the other hand, there were significant differences between the defects filled with blood clot and the irradiated defects at all time-points (p < 0.001, p = 0.02, p < 0.001). There were significant differences between the mean peak CHA in nonirradiated defects at all the experimental time-points (p < 0.01). The mean peak of the defects filled with blood clot was significantly different from that of the defects filled with MTA (p < 0.001). There were significant differences between the defects filled with blood clot and the irradiated defects (p < 0.001). The results of this study using Raman spectral analysis indicate that infrared LED light irradiation improves the deposition of CHA in healing bone grafted or not with MTA.

Simulation of the optical coating deposition

NASA Astrophysics Data System (ADS)

Grigoriev, Fedor; Sulimov, Vladimir; Tikhonravov, Alexander

2018-04-01

A brief review of the mathematical methods of thin-film growth simulation and results of their applications is presented. Both full-atomistic and multi-scale approaches that were used in the studies of thin-film deposition are considered. The results of the structural parameter simulation including density profiles, roughness, porosity, point defect concentration, and others are discussed. The application of the quantum level methods to the simulation of the thin-film electronic and optical properties is considered. Special attention is paid to the simulation of the silicon dioxide thin films.

The multiuniverse transition in superfluid 3He

NASA Astrophysics Data System (ADS)

Bunkov, Yury

2013-10-01

The symmetry-breaking phase transitions of the universe and of superfluid 3He may lead to the formation of different states with different order parameters. In both cases the energy potential below the transition temperature has a complicated multidimensional profile with many local minima and saddle points, which correspond to different states. Consequently, not only topological defects, but also islands of different metastable states can be created. Using 3He we can analyse the properties and experimental consequences of such transitions and, in particular, the first-order phase transition between the two low symmetry states.

The multiuniverse transition in superfluid 3He.

PubMed

Bunkov, Yury

2013-10-09

The symmetry-breaking phase transitions of the universe and of superfluid (3)He may lead to the formation of different states with different order parameters. In both cases the energy potential below the transition temperature has a complicated multidimensional profile with many local minima and saddle points, which correspond to different states. Consequently, not only topological defects, but also islands of different metastable states can be created. Using (3)He we can analyse the properties and experimental consequences of such transitions and, in particular, the first-order phase transition between the two low symmetry states.

Defect stability in thorium monocarbide: An ab initio study

NASA Astrophysics Data System (ADS)

Wang, Chang-Ying; Han, Han; Shao, Kuan; Cheng, Cheng; Huai, Ping

2015-09-01

The elastic properties and point defects of thorium monocarbide (ThC) have been studied by means of density functional theory based on the projector-augmented-wave method. The calculated electronic and elastic properties of ThC are in good agreement with experimental data and previous theoretical results. Five types of point defects have been considered in our study, including the vacancy defect, interstitial defect, antisite defect, schottky defect, and composition-conserving defect. Among these defects, the carbon vacancy defect has the lowest formation energy of 0.29 eV. The second most stable defect (0.49 eV) is one of composition-conserving defects in which one carbon is removed to another carbon site forming a C2 dimer. In addition, we also discuss several kinds of carbon interstitial defects, and predict that the carbon trimer configuration may be a transition state for a carbon dimer diffusion in ThC. Project supported by the International S&T Cooperation Program of China (Grant No. 2014DFG60230), the National Natural Science Foundation of China (Grant No. 91326105), the National Basic Research Program of China (Grant No. 2010CB934504), and the Strategic Priority Research Program of the Chinese Academy of Sciences (Grant No. XDA02040104).

Raman spectroscopy, "big data", and local heterogeneity of solid state synthesized lithium titanate

NASA Astrophysics Data System (ADS)

Pelegov, Dmitry V.; Slautin, Boris N.; Gorshkov, Vadim S.; Zelenovskiy, Pavel S.; Kiselev, Evgeny A.; Kholkin, Andrei L.; Shur, Vladimir Ya.

2017-04-01

Existence of defects is an inherent property of real materials. Due to an explicit correlation between defects concentration and conductivity, it is important to understand the level and origins of the structural heterogeneity for any particulate electrode material. Poor conductive lithium titanate Li4Ti5O12 (LTO), widely used in batteries for grids and electric buses, needs it like no one else. In this work, structural heterogeneity of compacted lithium titanate is measured locally in 100 different points by conventional micro-Raman technique, characterized in terms of variation of Raman spectra parameters and interpreted using our version of "big data" analysis. This very simple approach with automated measurement and treatment has allowed us to demonstrate inherent heterogeneity of solid-state synthesized LTO and attribute it to the existence of lithium and oxygen vacancies. The proposed approach can be used as a fast, convenient, and cost-effective defects-probing tool for a wide range of materials with defects-sensitive properties. In case of LTO, such an approach can be used to increase its charge/discharge rates by synthesis of materials with controlled nonstoichiometry. New approaches to solid state synthesis of LTO, suitable for high-power applications, will help to significantly reduce the costs of batteries for heavy-duty electric vehicles and smart-grids.

Vehicle response-based track geometry assessment using multi-body simulation

NASA Astrophysics Data System (ADS)

Kraft, Sönke; Causse, Julien; Coudert, Frédéric

2018-02-01

The assessment of the geometry of railway tracks is an indispensable requirement for safe rail traffic. Defects which represent a risk for the safety of the train have to be identified and the necessary measures taken. According to current standards, amplitude thresholds are applied to the track geometry parameters measured by recording cars. This geometry-based assessment has proved its value but suffers from the low correlation between the geometry parameters and the vehicle reactions. Experience shows that some defects leading to critical vehicle reactions are underestimated by this approach. The use of vehicle responses in the track geometry assessment process allows identifying critical defects and improving the maintenance operations. This work presents a vehicle response-based assessment method using multi-body simulation. The choice of the relevant operation conditions and the estimation of the simulation uncertainty are outlined. The defects are identified from exceedances of track geometry and vehicle response parameters. They are then classified using clustering methods and the correlation with vehicle response is analysed. The use of vehicle responses allows the detection of critical defects which are not identified from geometry parameters.

Assembly of the most topologically regular two-dimensional micro and nanocrystals with spherical, conical, and tubular shapes

NASA Astrophysics Data System (ADS)

Roshal, D. S.; Konevtsova, O. V.; Myasnikova, A. E.; Rochal, S. B.

2016-11-01

We consider how to control the extension of curvature-induced defects in the hexagonal order covering different curved surfaces. In these frames we propose a physical mechanism for improving structures of two-dimensional spherical colloidal crystals (SCCs). For any SCC comprising of about 300 or less particles the mechanism transforms all extended topological defects (ETDs) in the hexagonal order into the point disclinations. Perfecting the structure is carried out by successive cycles of the particle implantation and subsequent relaxation of the crystal. The mechanism is potentially suitable for obtaining colloidosomes with better selective permeability. Our approach enables modeling the most topologically regular tubular and conical two-dimensional nanocrystals including various possible polymorphic forms of the HIV viral capsid. Different HIV-like shells with an arbitrary number of structural units (SUs) and desired geometrical parameters are easily formed. Faceting of the obtained structures is performed by minimizing the suggested elastic energy.

Absolute instability of the Gaussian wake profile

NASA Technical Reports Server (NTRS)

Hultgren, Lennart S.; Aggarwal, Arun K.

1987-01-01

Linear parallel-flow stability theory has been used to investigate the effect of viscosity on the local absolute instability of a family of wake profiles with a Gaussian velocity distribution. The type of local instability, i.e., convective or absolute, is determined by the location of a branch-point singularity with zero group velocity of the complex dispersion relation for the instability waves. The effects of viscosity were found to be weak for values of the wake Reynolds number, based on the center-line velocity defect and the wake half-width, larger than about 400. Absolute instability occurs only for sufficiently large values of the center-line wake defect. The critical value of this parameter increases with decreasing wake Reynolds number, thereby indicating a shrinking region of absolute instability with decreasing wake Reynolds number. If backflow is not allowed, absolute instability does not occur for wake Reynolds numbers smaller than about 38.

Strong spin-orbit splitting and magnetism of point defect states in monolayer WS2

NASA Astrophysics Data System (ADS)

Li, Wun-Fan; Fang, Changming; van Huis, Marijn A.

2016-11-01

The spin-orbit coupling (SOC) effect has been known to be profound in monolayer pristine transition metal dichalcogenides (TMDs). Here we show that point defects, which are omnipresent in the TMD membranes, exhibit even stronger SOC effects and change the physics of the host materials drastically. In this article we chose the representative monolayer WS2 slabs from the TMD family together with seven typical types of point defects including monovacancies, interstitials, and antisites. We calculated the formation energies of these defects, and studied the effect of spin-orbit coupling (SOC) on the corresponding defect states. We found that the S monovacancy (VS) and S interstitial (adatom) have the lowest formation energies. In the case of VS and both of the WS and WS 2 antisites, the defect states exhibit strong splitting up to 296 meV when SOC is considered. Depending on the relative position of the defect state with respect to the conduction band minimum (CBM), the hybrid functional HSE will either increase the splitting by up to 60 meV (far from CBM), or decrease the splitting by up to 57 meV (close to CBM). Furthermore, we found that both the WS and WS 2 antisites possess a magnetic moment of 2 μB localized at the antisite W atom and the neighboring W atoms. The dependence of SOC on the orientation of the magnetic moment for the WS and WS 2 antisites is discussed. All these findings provide insights in the defect behavior under SOC and point to possibilities for spintronics applications for TMDs.

Epitaxial Growths of m-Plane AlGaN/GaN and AlInN/GaN Heterostructures Applicable for Normally-Off Mode High Power Field Effect Transistors on Freestanding GaN Substrates

DTIC Science & Technology

2011-08-17

cathodoluminescence (CL), and Hall effect measurement. We will disclose how structural and point defects affect the internal quantum efficiency. We have a complete...18. S. F. Chichibu, A. Uedono, T. Onuma, S. P. DenBaars, U. K. Mishra, J. S. Speck, and S. Nakamura, “Impact of Point Defects on the Luminescence...A. Uedono, “Major impacts of point defects and impurities on the carrier recombination dynamics in AlN,” Appl. Phys. Lett. 97(20), 201904 (2010

Native point defects in GaSb

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

Kujala, J.; Segercrantz, N.; Tuomisto, F.

2014-10-14

We have applied positron annihilation spectroscopy to study native point defects in Te-doped n-type and nominally undoped p-type GaSb single crystals. The results show that the dominant vacancy defect trapping positrons in bulk GaSb is the gallium monovacancy. The temperature dependence of the average positron lifetime in both p- and n-type GaSb indicates that negative ion type defects with no associated open volume compete with the Ga vacancies. Based on comparison with theoretical predictions, these negative ions are identified as Ga antisites. The concentrations of these negatively charged defects exceed the Ga vacancy concentrations nearly by an order of magnitude.more » We conclude that the Ga antisite is the native defect responsible for p-type conductivity in GaSb single crystals.« less

Generation and characterization of point defects in SrTiO3 and Y3Al5O12

NASA Astrophysics Data System (ADS)

Selim, F. A.; Winarski, D.; Varney, C. R.; Tarun, M. C.; Ji, Jianfeng; McCluskey, M. D.

Positron annihilation lifetime spectroscopy (PALS) was applied to characterize point defects in single crystals of Y3Al5O12 and SrTiO3 after populating different types of defects by relevant thermal treatments. In SrTiO3, PALS measurements identified Sr vacancy, Ti vacancy, vacancy complexes of Ti-O (vacancy) and hydrogen complex defects. In Y3Al5O12 single crystals the measurements showed the presence of Al-vacancy, (Al-O) vacancy and Al-vacancy passivated by hydrogen. These defects are shown to play the major role in defining the electronic and optical properties of these complex oxides.

A review of defects and disorder in multinary tetrahedrally bonded semiconductors [Defects and disorder in multinary tetrahedrally bonded semiconductors studied by experiment and theory

DOE PAGES

Baranowski, Lauryn L.; Zawadzki, Pawel; Lany, Stephan; ...

2016-11-10

Defects are critical to understanding the electronic properties of semiconducting compounds, for applications such as light-emitting diodes, transistors, photovoltaics, and thermoelectrics. In this review, we describe our work investigating defects in tetrahedrally bonded, multinary semiconductors, and discuss the place of our research within the context of publications by other groups. We applied experimental and theory techniques to understand point defects, structural disorder, and extended antisite defects in one semiconductor of interest for photovoltaic applications, Cu 2SnS 3. We contrast our findings on Cu 2SnS 3 with other chemically related Cu-Sn-S compounds, as well as structurally related compounds such as Cumore » 2ZnSnS 4 and Cu(In,Ga)Se 2. We find that evaluation of point defects alone is not sufficient to understand defect behavior in multinary tetrahedrally bonded semiconductors. In the case of Cu 2SnS 3 and Cu 2ZnSnS 4, structural disorder and entropy-driven cation clustering can result in nanoscale compositional inhomogeneities which detrimentally impact the electronic transport. Therefore, it is not sufficient to assess only the point defect behavior of new multinary tetrahedrally bonded compounds; effects such as structural disorder and extended antisite defects must also be considered. Altogether, this review provides a framework for evaluating tetrahedrally bonded semiconducting compounds with respect to their defect behavior for photovoltaic and other applications, and suggests new materials that may not be as prone to such imperfections.« less

A review of defects and disorder in multinary tetrahedrally bonded semiconductors [Defects and disorder in multinary tetrahedrally bonded semiconductors studied by experiment and theory

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

Baranowski, Lauryn L.; Zawadzki, Pawel; Lany, Stephan

Defects are critical to understanding the electronic properties of semiconducting compounds, for applications such as light-emitting diodes, transistors, photovoltaics, and thermoelectrics. In this review, we describe our work investigating defects in tetrahedrally bonded, multinary semiconductors, and discuss the place of our research within the context of publications by other groups. We applied experimental and theory techniques to understand point defects, structural disorder, and extended antisite defects in one semiconductor of interest for photovoltaic applications, Cu 2SnS 3. We contrast our findings on Cu 2SnS 3 with other chemically related Cu-Sn-S compounds, as well as structurally related compounds such as Cumore » 2ZnSnS 4 and Cu(In,Ga)Se 2. We find that evaluation of point defects alone is not sufficient to understand defect behavior in multinary tetrahedrally bonded semiconductors. In the case of Cu 2SnS 3 and Cu 2ZnSnS 4, structural disorder and entropy-driven cation clustering can result in nanoscale compositional inhomogeneities which detrimentally impact the electronic transport. Therefore, it is not sufficient to assess only the point defect behavior of new multinary tetrahedrally bonded compounds; effects such as structural disorder and extended antisite defects must also be considered. Altogether, this review provides a framework for evaluating tetrahedrally bonded semiconducting compounds with respect to their defect behavior for photovoltaic and other applications, and suggests new materials that may not be as prone to such imperfections.« less

Theoretical model of dynamic spin polarization of nuclei coupled to paramagnetic point defects in diamond and silicon carbide

NASA Astrophysics Data System (ADS)

Ivády, Viktor; Szász, Krisztián; Falk, Abram L.; Klimov, Paul V.; Christle, David J.; Janzén, Erik; Abrikosov, Igor A.; Awschalom, David D.; Gali, Adam

2015-09-01

Dynamic nuclear spin polarization (DNP) mediated by paramagnetic point defects in semiconductors is a key resource for both initializing nuclear quantum memories and producing nuclear hyperpolarization. DNP is therefore an important process in the field of quantum-information processing, sensitivity-enhanced nuclear magnetic resonance, and nuclear-spin-based spintronics. DNP based on optical pumping of point defects has been demonstrated by using the electron spin of nitrogen-vacancy (NV) center in diamond, and more recently, by using divacancy and related defect spins in hexagonal silicon carbide (SiC). Here, we describe a general model for these optical DNP processes that allows the effects of many microscopic processes to be integrated. Applying this theory, we gain a deeper insight into dynamic nuclear spin polarization and the physics of diamond and SiC defects. Our results are in good agreement with experimental observations and provide a detailed and unified understanding. In particular, our findings show that the defect electron spin coherence times and excited state lifetimes are crucial factors in the entire DNP process.

Experimental Analysis of the Influence of Drill Point Angle and Wear on the Drilling of Woven CFRPs

PubMed Central

Feito, Norberto; Díaz-Álvarez, José; Díaz-Álvarez, Antonio; Cantero, José Luis; Miguélez, María Henar

2014-01-01

This paper focuses on the effect of the drill geometry on the drilling of woven Carbon Fiber Reinforced Polymer composite (CFRPs). Although different geometrical effects can be considered in drilling CFRPs, the present work focuses on the influence of point angle and wear because they are the important factors influencing hole quality and machining forces. Surface quality was evaluated in terms of delamination and superficial defects. Three different point angles were tested representative of the geometries commonly used in the industry. Two wear modes were considered, being representative of the wear patterns commonly observed when drilling CFRPs: flank wear and honed cutting edge. It was found that the crossed influence of the point angle and wear were significant to the thrust force. Delamination at the hole entry and exit showed opposite trends with the change of geometry. Also, cutting parameters were checked showing the feed’s dominant influence on surface damage. PMID:28788675

Specific features of the circular dichroism of a chiral photonic crystal with a defect layer inside in the presence of a gain

NASA Astrophysics Data System (ADS)

Gevorgyan, A. H.

2017-01-01

The specific features of the circular dichroism (CD) spectra of a cholesteric liquid crystal (CLC) layer with a defect layer inside in the presence of gain have been investigated. The features of the dependence of CD on the parameter characterizing the gain on the defect mode are analyzed for two cases: (i) gain is present in the defect layer and is absent in the CLC sublayers and (ii) gain is absent in the defect layer but is present in the CLC sublayers. It is shown that these dependences significantly differ in the two aforementioned cases. The dependences of the reflection, transmission, and absorption on the defect mode on the gain parameter have been investigated for incident light with both circular polarizations.

Optimization and evaluation of metal injection molding by using X-ray tomography

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

Yang, Shidi; Zhang, Ruijie; Qu, Xuanhui, E-mail: quxh@ustb.edu.cn

2015-06-15

6061 aluminum alloy and 316L stainless steel green bodies were obtained by using different injection parameters (injection pressure, speed and temperature). After injection process, the green bodies were scanned by X-ray tomography. The projection and reconstruction images show the different kinds of defects obtained by the improper injection parameters. Then, 3D rendering of the Al alloy green bodies was used to demonstrate the spatial morphology characteristics of the serious defects. Based on the scanned and calculated results, it is convenient to obtain the proper injection parameters for the Al alloy. Then, reasons of the defect formation were discussed. During moldmore » filling, the serious defects mainly formed in the case of low injection temperature and high injection speed. According to the gray value distribution of projection image, a threshold gray value was obtained to evaluate whether the quality of green body can meet the desired standard. The proper injection parameters of 316L stainless steel can be obtained efficiently by using the method of analyzing the Al alloy injection. - Highlights: • Different types of defects in green bodies were scanned by using X-ray tomography. • Reasons of the defect formation were discussed. • Optimization of the injection parameters can be simplified greatly by the way of X-ray tomography. • Evaluation standard of the injection process can be obtained by using the gray value distribution of projection image.« less

Defects in Amorphous Semiconductors: The Case of Amorphous Indium Gallium Zinc Oxide

NASA Astrophysics Data System (ADS)

de Jamblinne de Meux, A.; Pourtois, G.; Genoe, J.; Heremans, P.

2018-05-01

Based on a rational classification of defects in amorphous materials, we propose a simplified model to describe intrinsic defects and hydrogen impurities in amorphous indium gallium zinc oxide (a -IGZO). The proposed approach consists of organizing defects into two categories: point defects, generating structural anomalies such as metal—metal or oxygen—oxygen bonds, and defects emerging from changes in the material stoichiometry, such as vacancies and interstitial atoms. Based on first-principles simulations, it is argued that the defects originating from the second group always act as perfect donors or perfect acceptors. This classification simplifies and rationalizes the nature of defects in amorphous phases. In a -IGZO, the most important point defects are metal—metal bonds (or small metal clusters) and peroxides (O - O single bonds). Electrons are captured by metal—metal bonds and released by the formation of peroxides. The presence of hydrogen can lead to two additional types of defects: metal-hydrogen defects, acting as acceptors, and oxygen-hydrogen defects, acting as donors. The impact of these defects is linked to different instabilities observed in a -IGZO. Specifically, the diffusion of hydrogen and oxygen is connected to positive- and negative-bias stresses, while negative-bias illumination stress originates from the formation of peroxides.

Basic Study on Term of Warranty Liability for Water Supply, Drainage, and Sanitation Arrangement Work Defect in Apartment Building

NASA Astrophysics Data System (ADS)

Park, Junmo; Seo, DeokSeok

2017-06-01

The defect lawsuit of the apartment which is the representative residential style of Korea continues and becomes a social problem. In the defect lawsuit, the term of warranty liability is a period that can demand the defect repair according to defect occurrence, and the exclusion period of the exercise of rights. However, the term of warranty liability stipulated in relevant laws such as Enforcement Decree of the Housing Act is being changed arbitrarily, without any established grounds. Therefore, a reasonable standard for establishing the term of warranty liability is required. In this study, the defects of water supply, drainage and sanitation arrangement work were studied. As a result of analyzing the number of defect occurrence in the apartment, it was shown that the defects in water supply, drainage and sanitation arrangement work occurred more than 80% in the 1st ∼ 2nd year after completion. However, the occurrence of defects from the 3rd year was extremely slight. On the other hand, it was confirmed that the defect occurrence continued until fairly late point of time as the end point of time of the defects was in the 7th to 9th years.

Enhanced thermoelectric performance of In2O3-based ceramics via Nanostructuring and Point Defect Engineering

PubMed Central

Lan, Jin-Le; Liu, Yaochun; Lin, Yuan-Hua; Nan, Ce-Wen; Cai, Qing; Yang, Xiaoping

2015-01-01

The issue of how to improve the thermoelectric figure of merit (ZT) in oxide semiconductors has been challenging for more than 20 years. In this work, we report an effective path to substantial reduction in thermal conductivity and increment in carrier concentration, and thus a remarkable enhancement in the ZT value is achieved. The ZT value of In2O3 system was enhanced 4-fold by nanostructuing (nano-grains and nano-inclusions) and point defect engineering. The introduction of point defects in In2O3 results in a glass-like thermal conductivity. The lattice thermal conductivity could be reduced by 60%, and extraordinary low lattice thermal conductivity (1.2 W m−1 K−1 @ 973 K) below the amorphous limit was achieved. Our work paves a path for enhancing the ZT in oxides by both the nanosturcturing and the point defect engineering for better phonon-glasses and electron-crystal (PGEC) materials. PMID:25586762

Research on a Defects Detection Method in the Ferrite Phase Shifter Cementing Process Based on a Multi-Sensor Prognostic and Health Management (PHM) System.

PubMed

Wan, Bo; Fu, Guicui; Li, Yanruoyue; Zhao, Youhu

2016-08-10

The cementing manufacturing process of ferrite phase shifters has the defect that cementing strength is insufficient and fractures always appear. A detection method of these defects was studied utilizing the multi-sensors Prognostic and Health Management (PHM) theory. Aiming at these process defects, the reasons that lead to defects are analyzed in this paper. In the meanwhile, the key process parameters were determined and Differential Scanning Calorimetry (DSC) tests during the cure process of resin cementing were carried out. At the same time, in order to get data on changing cementing strength, multiple-group cementing process tests of different key process parameters were designed and conducted. A relational model of cementing strength and cure temperature, time and pressure was established, by combining data of DSC and process tests as well as based on the Avrami formula. Through sensitivity analysis for three process parameters, the on-line detection decision criterion and the process parameters which have obvious impact on cementing strength were determined. A PHM system with multiple temperature and pressure sensors was established on this basis, and then, on-line detection, diagnosis and control for ferrite phase shifter cementing process defects were realized. It was verified by subsequent process that the on-line detection system improved the reliability of the ferrite phase shifter cementing process and reduced the incidence of insufficient cementing strength defects.

Optimization of pulsed laser welding process parameters in order to attain minimum underfill and undercut defects in thin 316L stainless steel foils

NASA Astrophysics Data System (ADS)

Pakmanesh, M. R.; Shamanian, M.

2018-02-01

In this study, the optimization of pulsed Nd:YAG laser welding parameters was done on the lap-joint of a 316L stainless steel foil with the aim of reducing weld defects through response surface methodology. For this purpose, the effects of peak power, pulse-duration, and frequency were investigated. The most important weld defects seen in this method include underfill and undercut. By presenting a second-order polynomial, the above-mentioned statistical method was managed to be well employed to balance the welding parameters. The results showed that underfill increased with the increased power and reduced frequency, it first increased and then decreased with the increased pulse-duration; and the most important parameter affecting it was the power, whose effect was 65%. The undercut increased with the increased power, pulse-duration, and frequency; and the most important parameter affecting it was the power, whose effect was 64%. Finally, by superimposing different responses, improved conditions were presented to attain a weld with no defects.

Many-Body Theory of Proton-Generated Point Defects for Losses of Electron Energy and Photons in Quantum Wells

NASA Astrophysics Data System (ADS)

Huang, Danhong; Iurov, Andrii; Gao, Fei; Gumbs, Godfrey; Cardimona, D. A.

2018-02-01

The effects of point defects on the loss of either energies of ballistic electron beams or incident photons are studied by using a many-body theory in a multi-quantum-well system. This theory includes the defect-induced vertex correction to a bare polarization function of electrons within the ladder approximation, and the intralayer and interlayer screening of defect-electron interactions is also taken into account in the random-phase approximation. The numerical results of defect effects on both energy-loss and optical-absorption spectra are presented and analyzed for various defect densities, numbers of quantum wells, and wave vectors. The diffusion-reaction equation is employed for calculating distributions of point defects in a layered structure. For completeness, the production rate for Frenkel-pair defects and their initial concentration are obtained based on atomic-level molecular-dynamics simulations. By combining the defect-effect, diffusion-reaction, and molecular-dynamics models with an available space-weather-forecast model, it will be possible in the future to enable specific designing for electronic and optoelectronic quantum devices that will be operated in space with radiation-hardening protection and, therefore, effectively extend the lifetime of these satellite onboard electronic and optoelectronic devices. Specifically, this theory can lead to a better characterization of quantum-well photodetectors not only for high quantum efficiency and low dark current density but also for radiation tolerance or mitigating the effects of the radiation.

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

Kozlovski, V. V.; Lebedev, A. A.; Bogdanova, E. V.

The model of conductivity compensation in SiC under irradiation with high-energy electrons is presented. The following processes are considered to cause a decrease in the free carrier concentration: (i) formation of deep traps by intrinsic point defects, Frenkel pairs produced by irradiation; (ii) 'deactivation' of the dopant via formation of neutral complexes including a dopant atom and a radiation-induced point defect; and (iii) formation of deep compensating traps via generation of charged complexes constituted by a dopant atom and a radiation-induced point defect. To determine the compensation mechanism, dose dependences of the deep compensation of moderately doped SiC (CVD) undermore » electron irradiation have been experimentally studied. It is demonstrated that, in contrast to n-FZ-Si, moderately doped SiC (CVD) exhibits linear dependences (with a strongly nonlinear dependence observed for Si). Therefore, the conductivity compensation in silicon carbide under electron irradiation occurs due to deep traps formed by primary radiation defects (vacancies and interstitial atoms) in the silicon and carbon sublattices. It is known that the compensation in silicon is due to the formation of secondary radiation defects that include a dopant atom. It is shown that, in contrast to n-SiC (CVD), primary defects in only the carbon sublattice of moderately doped p-SiC (CVD) cannot account for the compensation process. In p-SiC, either primary defects in the silicon sublattice or defects in both sublattices are responsible for the conductivity compensation.« less

Vacancy-type defects induced by grinding of Si wafers studied by monoenergetic positron beams

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

Uedono, Akira; Yoshihara, Nakaaki; Mizushima, Yoriko

2014-10-07

Vacancy-type defects introduced by the grinding of Czochralski-grown Si wafers were studied using monoenergetic positron beams. Measurements of Doppler broadening spectra of the annihilation radiation and the lifetime spectra of positrons showed that vacancy-type defects were introduced in the surface region (<98 nm), and the major defect species were identified as (i) relatively small vacancies incorporated in dislocations and (ii) large vacancy clusters. Annealing experiments showed that the defect concentration decreased with increasing annealing temperature in the range between 100 and 500°C. After 600–700°C annealing, the defect-rich region expanded up to about 170 nm, which was attributed to rearrangements ofmore » dislocation networks, and a resultant emission of point defects toward the inside of the sample. Above 800°C, the stability limit of those vacancies was reached and they started to disappear. After the vacancies were annealed out (900°C), oxygen-related defects were the major point defects and they were located at <25 nm.« less

Silicon displacement threshold energy determined by electron paramagnetic resonance and positron annihilation spectroscopy in cubic and hexagonal polytypes of silicon carbide

NASA Astrophysics Data System (ADS)

Kerbiriou, X.; Barthe, M.-F.; Esnouf, S.; Desgardin, P.; Blondiaux, G.; Petite, G.

2007-05-01

Both for electronic and nuclear applications, it is of major interest to understand the properties of point defects into silicon carbide (SiC). Low energy electron irradiations are supposed to create primary defects into materials. SiC single crystals have been irradiated with electrons at two beam energies in order to investigate the silicon displacement threshold energy into SiC. This paper presents the characterization of the electron irradiation-induced point defects into both polytypes hexagonal (6H) and cubic (3C) SiC single crystals by using both positron annihilation spectroscopy (PAS) and electron paramagnetic resonance (EPR). The nature and the concentration of the generated point defects depend on the energy of the electron beam and the polytype. After an electron irradiation at an energy of 800 keV vSi mono-vacancies and vSi-vC di-vacancies are detected in both 3C and 6H-SiC polytypes. On the contrary, the nature of point defects detected after an electron irradiation at 190 keV strongly depends on the polytype. Into 6H-SiC crystals, silicon Frenkel pairs vSi-Si are detected whereas only carbon vacancy related defects are detected into 3C-SiC crystals. The difference observed in the distribution of defects detected into the two polytypes can be explained by the different values of the silicon displacement threshold energies for 3C and 6H-SiC. By comparing the calculated theoretical numbers of displaced atoms with the defects numbers measured using EPR, the silicon displacement threshold energy has been estimated to be slightly lower than 20 eV in the 6H polytype and close to 25 eV in the 3C polytype.

Fermi Level Control of Point Defects During Growth of Mg-Doped GaN

NASA Astrophysics Data System (ADS)

Bryan, Zachary; Hoffmann, Marc; Tweedie, James; Kirste, Ronny; Callsen, Gordon; Bryan, Isaac; Rice, Anthony; Bobea, Milena; Mita, Seiji; Xie, Jinqiao; Sitar, Zlatko; Collazo, Ramón

2013-05-01

In this study, Fermi level control of point defects during metalorganic chemical vapor deposition (MOCVD) of Mg-doped GaN has been demonstrated by above-bandgap illumination. Resistivity and photoluminescence (PL) measurements are used to investigate the Mg dopant activation of samples with Mg concentration of 2 × 1019 cm-3 grown with and without exposure to ultraviolet (UV) illumination. Samples grown under UV illumination have five orders of magnitude lower resistivity values compared with typical unannealed GaN:Mg samples. The PL spectra of samples grown with UV exposure are similar to the spectra of those grown without UV exposure that were subsequently annealed, indicating a different incorporation of compensating defects during growth. Based on PL and resistivity measurements we show that Fermi level control of point defects during growth of III-nitrides is feasible.

Modelling of thermal field and point defect dynamics during silicon single crystal growth using CZ technique

NASA Astrophysics Data System (ADS)

Sabanskis, A.; Virbulis, J.

2018-05-01

Mathematical modelling is employed to numerically analyse the dynamics of the Czochralski (CZ) silicon single crystal growth. The model is axisymmetric, its thermal part describes heat transfer by conduction and thermal radiation, and allows to predict the time-dependent shape of the crystal-melt interface. Besides the thermal field, the point defect dynamics is modelled using the finite element method. The considered process consists of cone growth and cylindrical phases, including a short period of a reduced crystal pull rate, and a power jump to avoid large diameter changes. The influence of the thermal stresses on the point defects is also investigated.

The Landau-de Gennes approach revisited: A minimal self-consistent microscopic theory for spatially inhomogeneous nematic liquid crystals

NASA Astrophysics Data System (ADS)

Gârlea, Ioana C.; Mulder, Bela M.

2017-12-01

We design a novel microscopic mean-field theory of inhomogeneous nematic liquid crystals formulated entirely in terms of the tensor order parameter field. It combines the virtues of the Landau-de Gennes approach in allowing both the direction and magnitude of the local order to vary, with a self-consistent treatment of the local free-energy valid beyond the small order parameter limit. As a proof of principle, we apply this theory to the well-studied problem of a colloid dispersed in a nematic liquid crystal by including a tunable wall coupling term. For the two-dimensional case, we investigate the organization of the liquid crystal and the position of the point defects as a function of the strength of the coupling constant.

Influence of tool geometry and processing parameters on welding defects and mechanical properties for friction stir welding of 6061 Aluminium alloy

NASA Astrophysics Data System (ADS)

Daneji, A.; Ali, M.; Pervaiz, S.

2018-04-01

Friction stir welding (FSW) is a form of solid state welding process for joining metals, alloys, and selective composites. Over the years, FSW development has provided an improved way of producing welding joints, and consequently got accepted in numerous industries such as aerospace, automotive, rail and marine etc. In FSW, the base metal properties control the material’s plastic flow under the influence of a rotating tool whereas, the process and tool parameters play a vital role in the quality of weld. In the current investigation, an array of square butt joints of 6061 Aluminum alloy was to be welded under varying FSW process and tool geometry related parameters, after which the resulting weld was evaluated for the corresponding mechanical properties and welding defects. The study incorporates FSW process and tool parameters such as welding speed, pin height and pin thread pitch as input parameters. However, the weld quality related defects and mechanical properties were treated as output parameters. The experimentation paves way to investigate the correlation between the inputs and the outputs. The correlation between inputs and outputs were used as tool to predict the optimized FSW process and tool parameters for a desired weld output of the base metals under investigation. The study also provides reflection on the effect of said parameters on a welding defect such as wormhole.

Surface defect detection in tiling Industries using digital image processing methods: analysis and evaluation.

PubMed

Karimi, Mohammad H; Asemani, Davud

2014-05-01

Ceramic and tile industries should indispensably include a grading stage to quantify the quality of products. Actually, human control systems are often used for grading purposes. An automatic grading system is essential to enhance the quality control and marketing of the products. Since there generally exist six different types of defects originating from various stages of tile manufacturing lines with distinct textures and morphologies, many image processing techniques have been proposed for defect detection. In this paper, a survey has been made on the pattern recognition and image processing algorithms which have been used to detect surface defects. Each method appears to be limited for detecting some subgroup of defects. The detection techniques may be divided into three main groups: statistical pattern recognition, feature vector extraction and texture/image classification. The methods such as wavelet transform, filtering, morphology and contourlet transform are more effective for pre-processing tasks. Others including statistical methods, neural networks and model-based algorithms can be applied to extract the surface defects. Although, statistical methods are often appropriate for identification of large defects such as Spots, but techniques such as wavelet processing provide an acceptable response for detection of small defects such as Pinhole. A thorough survey is made in this paper on the existing algorithms in each subgroup. Also, the evaluation parameters are discussed including supervised and unsupervised parameters. Using various performance parameters, different defect detection algorithms are compared and evaluated. Copyright © 2013 ISA. Published by Elsevier Ltd. All rights reserved.

The verification of printability about marginal defects and the detectability at the inspection tool in sub 50nm node

NASA Astrophysics Data System (ADS)

Lee, Hyemi; Jeong, Goomin; Seo, Kangjun; Kim, Sangchul; kim, changreol

2008-05-01

Since mask design rule is smaller and smaller, Defects become one of the issues dropping the mask yield. Furthermore controlled defect size become smaller while masks are manufactured. According to ITRS roadmap on 2007, controlled defect size is 46nm in 57nm node and 36nm in 45nm node on a mask. However the machine development is delayed in contrast with the speed of the photolithography development. Generally mask manufacturing process is divided into 3 parts. First part is patterning on a mask and second part is inspecting the pattern and repairing the defect on the mask. At that time, inspection tools of transmitted light type are normally used and are the most trustful as progressive type in the developed inspection tools until now. Final part is shipping the mask after the qualifying the issue points and weak points. Issue points on a mask are qualified by using the AIMS (Aerial image measurement system). But this system is including the inherent error possibility, which is AIMS measures the issue points based on the inspection results. It means defects printed on a wafer are over the specific size detected by inspection tools and the inspection tool detects the almost defects. Even though there are no tools to detect the 46nm and 36nm defects suggested by ITRS roadmap, this assumption is applied to manufacturing the 57nm and 45nm device. So we make the programmed defect mask consisted with various defect type such as spot, clear extension, dark extension and CD variation on L/S(line and space), C/H(contact hole) and Active pattern in 55nm and 45nm node. And the programmed defect mask was inspected by using the inspection tool of transmitted light type and was measured by using AIMS 45-193i. Then the marginal defects were compared between the inspection tool and AIMS. Accordingly we could verify whether defect size is proper or not, which was suggested to be controlled on a mask by ITRS roadmap. Also this result could suggest appropriate inspection tools for next generation device among the inspection tools of transmitted light type, reflected light type and aerial image type.

Quantification of Valleys of Randomly Textured Substrates as a Function of Opening Angle: Correlation to the Defect Density in Intrinsic nc-Si:H.

PubMed

Kim, Do Yun; Hänni, Simon; Schüttauf, Jan-Willem; van Swaaij, René A C M M; Zeman, Miro

2016-08-17

Optical and electrical properties of hydrogenated nanocrystalline silicon (nc-Si:H) solar cells are strongly influenced by the morphology of underlying substrates. By texturing the substrates, the photogenerated current of nc-Si:H solar cells can increase due to enhanced light scattering. These textured substrates are, however, often incompatible with defect-less nc-Si:H growth resulting in lower Voc and FF. In this study we investigate the correlation between the substrate morphology, the nc-Si:H solar-cell performance, and the defect density in the intrinsic layer of the solar cells (i-nc-Si:H). Statistical surface parameters representing the substrate morphology do not show a strong correlation with the solar-cell parameters. Thus, we first quantify the line density of potentially defective valleys of randomly textured ZnO substrates where the opening angle is smaller than 130° (ρ<130). This ρ<130 is subsequently compared with the solar-cell performance and the defect density of i-nc-Si:H (ρdefect), which is obtained by fitting external photovoltaic parameters from experimental results and simulations. We confirm that when ρ<130 increases the Voc and FF significantly drops. It is also observed that ρdefect increases following a power law dependence of ρ<130. This result is attributed to more frequently formed defective regions for substrates having higher ρ<130.

Immersion lithography defectivity analysis at DUV inspection wavelength

NASA Astrophysics Data System (ADS)

Golan, E.; Meshulach, D.; Raccah, N.; Yeo, J. Ho.; Dassa, O.; Brandl, S.; Schwarz, C.; Pierson, B.; Montgomery, W.

2007-03-01

Significant effort has been directed in recent years towards the realization of immersion lithography at 193nm wavelength. Immersion lithography is likely a key enabling technology for the production of critical layers for 45nm and 32nm design rule (DR) devices. In spite of the significant progress in immersion lithography technology, there remain several key technology issues, with a critical issue of immersion lithography process induced defects. The benefits of the optical resolution and depth of focus, made possible by immersion lithography, are well understood. Yet, these benefits cannot come at the expense of increased defect counts and decreased production yield. Understanding the impact of the immersion lithography process parameters on wafer defects formation and defect counts, together with the ability to monitor, control and minimize the defect counts down to acceptable levels is imperative for successful introduction of immersion lithography for production of advanced DR's. In this report, we present experimental results of immersion lithography defectivity analysis focused on topcoat layer thickness parameters and resist bake temperatures. Wafers were exposed on the 1150i-α-immersion scanner and 1200B Scanner (ASML), defect inspection was performed using a DUV inspection tool (UVision TM, Applied Materials). Higher sensitivity was demonstrated at DUV through detection of small defects not detected at the visible wavelength, indicating on the potential high sensitivity benefits of DUV inspection for this layer. The analysis indicates that certain types of defects are associated with different immersion process parameters. This type of analysis at DUV wavelengths would enable the optimization of immersion lithography processes, thus enabling the qualification of immersion processes for volume production.

Impact of hydrogen and oxygen defects on the lattice parameter of chemical vapor deposited zinc sulfide

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

McCloy, John S.; Wolf, Walter; Wimmer, Erich

2013-01-09

The lattice parameter of cubic chemical vapor deposited (CVD) ZnS with measured oxygen concentrations < 0.6 at.% and hydrogen impurities of < 0.015 at.% have been measured and found to vary between -0.10% and +0.09% relative to the reference lattice parameter (5.4093 Å) of oxygen-free cubic ZnS as reported in the literature. Defects other than substitutional O must be invoked to explain these observed volume changes. The structure and thermodynamic stability of a wide range of native and impurity induced defects in ZnS have been determined by Ab initio calculations. Lattice contraction is caused by S-vacancies, substitutional O on Smore » sites, Zn vacancies, H in S vacancies, peroxy defects, and dissociated water in S-vacancies. The lattice is expanded by interstitial H, H in Zn vacancies, dihydroxy defects, interstitial oxygen, Zn and [ZnHn] complexes (n=1,…,4), interstitial Zn, and S2 dumbbells. Oxygen, though present, likely forms substitutional defects for sulfur resulting in lattice contraction rather than as interstitial oxygen resulting in lattice expansion. It is concluded based on measurement and calculations that excess zinc atoms either at anti-sites (i.e. Zn atoms on S-sites) or possibly as interstitial Zn are responsible for the relative increase of the lattice parameter of commercially produced CVD ZnS.« less

Analysis of an optimization-based atomistic-to-continuum coupling method for point defects

DOE PAGES

Olson, Derek; Shapeev, Alexander V.; Bochev, Pavel B.; ...

2015-11-16

Here, we formulate and analyze an optimization-based Atomistic-to-Continuum (AtC) coupling method for problems with point defects. Application of a potential-based atomistic model near the defect core enables accurate simulation of the defect. Away from the core, where site energies become nearly independent of the lattice position, the method switches to a more efficient continuum model. The two models are merged by minimizing the mismatch of their states on an overlap region, subject to the atomistic and continuum force balance equations acting independently in their domains. We prove that the optimization problem is well-posed and establish error estimates.

Effective response theory for zero-energy Majorana bound states in three spatial dimensions

NASA Astrophysics Data System (ADS)

Lopes, Pedro L. e. S.; Teo, Jeffrey C. Y.; Ryu, Shinsei

2015-05-01

We propose a gravitational response theory for point defects (hedgehogs) binding Majorana zero modes in (3 + 1)-dimensional superconductors. Starting in 4 + 1 dimensions, where the point defect is extended into a line, a coupling of the bulk defect texture with the gravitational field is introduced. Diffeomorphism invariance then leads to an S U (2) 2 Kac-Moody current running along the defect line. The S U (2) 2 Kac-Moody algebra accounts for the non-Abelian nature of the zero modes in 3 + 1 dimensions. It is then shown to also encode the angular momentum density which permeates throughout the bulk between hedgehog-antihedgehog pairs.

Self-regulation mechanism for charged point defects in hybrid halide perovskites

DOE PAGES

Walsh, Aron; Scanlon, David O.; Chen, Shiyou; ...

2014-12-11

Hybrid halide perovskites such as methylammonium lead iodide (CH 3NH 3PbI 3) exhibit unusually low free-carrier concentrations despite being processed at low-temperatures from solution. We demonstrate, through quantum mechanical calculations, that an origin of this phenomenon is a prevalence of ionic over electronic disorder in stoichiometric materials. Schottky defect formation provides a mechanism to self-regulate the concentration of charge carriers through ionic compensation of charged point defects. The equilibrium charged vacancy concentration is predicted to exceed 0.4 % at room temperature. Furthermore, this behavior, which goes against established defect conventions for inorganic semiconductors, has implications for photovoltaic performance.

A sharp interface model for void growth in irradiated materials

NASA Astrophysics Data System (ADS)

Hochrainer, Thomas; El-Azab, Anter

2015-03-01

A thermodynamic formalism for the interaction of point defects with free surfaces in single-component solids has been developed and applied to the problem of void growth by absorption of point defects in irradiated metals. This formalism consists of two parts, a detailed description of the dynamics of defects within the non-equilibrium thermodynamic frame, and the application of the second law of thermodynamics to provide closure relations for all kinetic equations. Enforcing the principle of non-negative entropy production showed that the description of the problem of void evolution under irradiation must include a relationship between the normal fluxes of defects into the void surface and the driving thermodynamic forces for the void surface motion; these thermodynamic forces are identified for both vacancies and interstitials and the relationships between these forces and the normal point defect fluxes are established using the concepts of transition state theory. The latter theory implies that the defect accommodation into the surface is a thermally activated process. Numerical examples are given to illustrate void growth dynamics in this new formalism and to investigate the effect of the surface energy barriers on void growth. Consequences for phase field models of void growth are discussed.

Characterization of Point Defects in Lithium Aluminate (LiAlO2) Single Crystals

DTIC Science & Technology

2015-09-17

high-quality neutron detectors since 235U and 239Pu, the two isotopes used to fuel nuclear weapons , both emit neu- trons through spontaneous fission of...dissertation has iden- tified and characterized the major point defects created and induced through x ray and neutron radiation using electron paramagnetic... neutron irradiation is an F+ center; an oxygen vacancy with one trapped electron. This defect has two states, a stable state that survives up to 500 ◦C and

New Modelling of Localized Necking in Sheet Metal Stretching

NASA Astrophysics Data System (ADS)

Bressan, José Divo

2011-01-01

Present work examines a new mathematical model to predict the onset of localized necking in the industrial processes of sheet metal forming such as biaxial stretching. Sheet metal formability is usually assessed experimentally by testing such as the Nakajima test to obtain the Forming Limit Curve, FLC, which is an essential material parameter necessary to numerical simulations by FEM. The Forming Limit Diagram or "Forming Principal Strain Map" shows the experimental FLC which is the plot of principal true strains in the sheet metal surface, ɛ1 and ɛ2, occurring at critical points obtained in laboratory formability tests or in the fabrication process. Two types of undesirable rupture mechanisms can occur in sheet metal forming products: localized necking and shear induced fracture. Therefore, two kinds of limit strain curves can be plotted: the local necking limit curve FLC-N and the shear fracture limit curve FLC-S. Localized necking is theoretically anticipated to initiate at a thickness defect ƒin = hib/hia inside the grooved sheet thickness hia, but only at the instability point of maximum load. The inception of grooving on the sheet surface evolves from instability point to localized necking and final rupture, during further sheet metal straining. Work hardening law is defined for a strain and strain rate material by the effective stress σ¯ = σo(1+βɛ¯)n???ɛM. The average experimental hardening law curve for tensile tests at 0°, 45° and 90°, assuming isotropic plasticity, was used to analyze the plasticity behavior during the biaxial stretching of sheet metals. Theoretical predicted curves of local necking limits are plotted in the positive quadrant of FPSM for different defect values ƒin and plasticity parameters. Limit strains are obtained from a software developed by the author. Some experimental results of forming limit curve obtained from experiments for IF steel sheets are compared with the theoretical predicted curves: the correlation is good.

A charge-optimized many-body potential for the U-UO2-O2 system

NASA Astrophysics Data System (ADS)

Li, Yangzhong; Liang, Tao; Sinnott, Susan B.; Phillpot, Simon R.

2013-12-01

Building on previous charge-optimized many-body (COMB) potentials for metallic α-U and gaseous O2, we have developed a new potential for UO2, which also allows the simulation of U-UO2-O2 systems. The UO2 lattice parameter, elastic constants and formation energies of stoichiometric and non-stoichiometric intrinsic defects are well reproduced. Moreover, this is the first rigid-ion potential that produces the correct deviation of the Cauchy relation, as well as the first classical interatomic potential that is able to determine the defect energies of non-stoichiometric intrinsic point defects in UO2 with an appropriate reference state. The oxygen molecule interstitial in the α-U structure is shown to decompose, with some U-O bonds approaching the natural bond length of perfect UO2. Finally, we demonstrate the capability of this COMB potential to simulate a complex system by performing a simulation of the α-U + O2 → UO2 phase transformation. We also identify a possible mechanism for uranium oxidation and the orientation of the resulting fluorite UO2 structure relative to the coordinate system of orthorhombic α-U.

Onset of the sharkskin phenomenon in polymer extrusion

NASA Astrophysics Data System (ADS)

Molenaar, J.; Koopmans, R. J.; den Doelder, C. F. J.

1998-10-01

A specific form of melt flow instabilities associated with surface defects for polymer extrudates, and commonly referred to as the ``sharkskin effect'', is modeled. When this effect occurs, a more or less regular pattern of ridges on the surface is observed resembling the skin of a shark if bent. It is shown that the relaxation oscillation model of Molenaar and Koopmans [J. Rheol. 38, 99 (1994)] developed to describe ``spurt'' defects - in this perturbation not only the surface but the extrudate as a whole shows distortions - can be expanded to include a description for the dynamics of surface defect appearance. By introducing a nonlinear viscoelastic constitutive equation (Kaye-Bernstein-Kearsly-Zapas model) into the relaxation oscillation model a boundary layer can develop which shows oscillating behavior. Explicit criteria for the onset of this behavior are derived. The relations between these criteria and experimental parameters are pointed out. This allows for an experimental verification of the supposition that this kind of solution is the origin of the sharkskin effect. The current macroscopic approach may form the basis for the reconciliation of the debate on the origin of melt flow instabilities as either a ``slip at the wall'' or a nonmonotone ``constitutive equation'' phenomenon.

System and process for ultrasonic characterization of deformed structures

DOEpatents

Panetta, Paul D [Williamsburg, VA; Morra, Marino [Richland, WA; Johnson, Kenneth I [Richland, WA

2011-11-22

Generally speaking, the method of the present invention is performed by making various ultrasonic scans at preselected orientations along the length of a material being tested. Data from the scans are then plotted together with various calculated parameters that are calculated from this data. Lines or curves are then fitted to the respective plotted points. Review of these plotted curves allows the location and severity of defects within these sections to be determined and quantified. With this information various other decisions related to how, when or whether repair or replacement of a particular portion of a structure can be made.

Finite Element Creep Damage Analyses and Life Prediction of P91 Pipe Containing Local Wall Thinning Defect

NASA Astrophysics Data System (ADS)

Xue, Jilin; Zhou, Changyu

2016-03-01

Creep continuum damage finite element (FE) analyses were performed for P91 steel pipe containing local wall thinning (LWT) defect subjected to monotonic internal pressure, monotonic bending moment and combined internal pressure and bending moment by orthogonal experimental design method. The creep damage lives of pipe containing LWT defect under different load conditions were obtained. Then, the creep damage life formulas were regressed based on the creep damage life results from FE method. At the same time a skeletal point rupture stress was found and used for life prediction which was compared with creep damage lives obtained by continuum damage analyses. From the results, the failure lives of pipe containing LWT defect can be obtained accurately by using skeletal point rupture stress method. Finally, the influence of LWT defect geometry was analysed, which indicated that relative defect depth was the most significant factor for creep damage lives of pipe containing LWT defect.

Box 6: Nanoscale Defects

NASA Astrophysics Data System (ADS)

Alves, Eduardo; Breese, Mark

Defects affect virtually all properties of crystalline materials, and their role is magnified in nanoscale structures. In this box we describe the different type of defects with particular emphasis on point and linear defects. Above zero Kelvin all real materials have a defect population within their structure, which affects either their crystalline, electronic or optical properties. It is common to attribute a negative connotation to the presence of defects. However, a perfect silicon crystal or any other defect-free semiconductor would have a limited functionality and might even be useless.

From solid solution to cluster formation of Fe and Cr in α-Zr

NASA Astrophysics Data System (ADS)

Burr, P. A.; Wenman, M. R.; Gault, B.; Moody, M. P.; Ivermark, M.; Rushton, M. J. D.; Preuss, M.; Edwards, L.; Grimes, R. W.

2015-12-01

To understand the mechanisms by which the re-solution of Fe and Cr additions increase the corrosion rate of irradiated Zr alloys, the solubility and clustering of Fe and Cr in model binary Zr alloys was investigated using a combination of experimental and modelling techniques - atom probe tomography (APT), x-ray diffraction (XRD), thermoelectric power (TEP) and density functional theory (DFT). Cr occupies both interstitial and substitutional sites in the α-Zr lattice; Fe favours interstitial sites, and a low-symmetry site that was not previously modelled is found to be the most favourable for Fe. Lattice expansion as a function of Fe and Cr content in the α-Zr matrix deviates from Vegard's law and is strongly anisotropic for Fe additions, expanding the c-axis while contracting the a-axis. Matrix content of solutes cannot be reliably estimated from lattice parameter measurements, instead a combination of TEP and APT was employed. Defect clusters form at higher solution concentrations, which induce a smaller lattice strain compared to the dilute defects. In the presence of a Zr vacancy, all two-atom clusters are more soluble than individual point defects and as many as four Fe or three Cr atoms could be accommodated in a single Zr vacancy. The Zr vacancy is critical for the increased apparent solubility of defect clusters; the implications for irradiation induced microstructure changes in Zr alloys are discussed.

Tunable photonic crystals with partial bandgaps from blue phase colloidal crystals and dielectric-doped blue phases.

PubMed

Stimulak, Mitja; Ravnik, Miha

2014-09-07

Blue phase colloidal crystals and dielectric nanoparticle/polymer doped blue phases are demonstrated to combine multiple components with different symmetries in one photonic material, creating a photonic crystal with variable and micro-controllable photonic band structure. In this composite photonic material, one contribution to the band structure is determined by the 3D periodic birefringent orientational profile of the blue phases, whereas the second contribution emerges from the regular array of the colloidal particles or from the dielectric/nanoparticle-doped defect network. Using the planewave expansion method, optical photonic bands of the blue phase I and II colloidal crystals and related nanoparticle/polymer doped blue phases are calculated, and then compared to blue phases with no particles and to face-centred-cubic and body-centred-cubic colloidal crystals in isotropic background. We find opening of local band gaps at particular points of Brillouin zone for blue phase colloidal crystals, where there were none in blue phases without particles or dopants. Particle size and filling fraction of the blue phase defect network are demonstrated as parameters that can directly tune the optical bands and local band gaps. In the blue phase I colloidal crystal with an additionally doped defect network, interestingly, we find an indirect total band gap (with the exception of one point) at the entire edge of SC irreducible zone. Finally, this work demonstrates the role of combining multiple - by symmetry - differently organised components in one photonic crystal material, which offers a novel approach towards tunable soft matter photonic materials.

Research on stratified evolution of composite materials under four-point bending loading

NASA Astrophysics Data System (ADS)

Hao, M. J.; You, Q. J.; Zheng, J. C.; Yue, Z.; Xie, Z. P.

2017-12-01

In order to explore the effect of stratified evolution and delamination on the load capacity and service life of the composite materials under the four-point bending loading, the artificial tectonic defects of the different positions were set up. The four-point bending test was carried out, and the whole process was recorded by acoustic emission, and the damage degree of the composite layer was judged by the impact accumulation of the specimen - time-amplitude history chart, load-time-relative energy history chart, acoustic emission impact signal positioning map. The results show that the stratified defects near the surface of the specimen accelerate the process of material failure and expansion. The location of the delamination defects changes the bending performance of the composites to a great extent. The closer the stratification defects are to the surface of the specimen, the greater the damage, the worse the service capacity of the specimen.

Point Defects and p -Type Doping in ScN from First Principles

NASA Astrophysics Data System (ADS)

Kumagai, Yu; Tsunoda, Naoki; Oba, Fumiyasu

2018-03-01

Scandium nitride (ScN) has been intensively researched as a prototype of rocksalt nitrides and a potential counterpart of the wurtzite group IIIa nitrides. It also holds great promise for applications in various fields, including optoelectronics, thermoelectrics, spintronics, and piezoelectrics. We theoretically investigate the bulk properties, band-edge positions, chemical stability, and point defects, i.e., native defects, unintentionally doped impurities, and p -type dopants of ScN using the Heyd-Scuseria-Ernzerhof hybrid functional. We find several fascinating behaviors: (i) a high level for the valence-band maximum, (ii) the lowest formation energy among binary nitrides, (iii) high formation energies of native point defects, (iv) low formation energies of donor-type impurities, and (v) a p -type conversion by Mg doping. Furthermore, we uncover the origins of the Burstein-Moss shift commonly observed in ScN. Our work sheds light on a fundamental understanding of ScN in regard to its technological applications.

Role of the charge state of interface defects in electronic inhomogeneity evolution with gate voltage in graphene

NASA Astrophysics Data System (ADS)

Singh, Anil Kumar; Gupta, Anjan K.

2018-05-01

Evolution of electronic inhomogeneities with back-gate voltage in graphene on SiO2 was studied using room temperature scanning tunneling microscopy and spectroscopy. Reversal of contrast in some places in the conductance maps and sharp changes in cross correlations between topographic and conductance maps, when graphene Fermi energy approaches its Dirac point, are attributed to the change in charge state of interface defects. The spatial correlations in the conductance maps, described by two length scales, and their growth during approach to Dirac point, show a qualitative agreement with the predictions of the screening theory of graphene. Thus a sharp change in the two length scales close to the Dirac point, seen in our experiments, is interpreted in terms of the change in charge state of some of the interface defects. A systematic understanding and control of the charge state of defects can help in memory applications of graphene.

The interaction between atomic displacement cascades and tilt symmetrical grain boundaries in α-zirconium

NASA Astrophysics Data System (ADS)

Kapustin, P.; Svetukhin, V.; Tikhonchev, M.

2017-06-01

The atomic displacement cascade simulations near symmetric tilt grain boundaries (GBs) in hexagonal close packed-Zirconium were considered in this paper. Further defect structure analysis was conducted. Four symmetrical tilt GBs -∑14?, ∑14? with the axis of rotation [0 0 0 1] and ∑32?, ∑32? with the axis of rotation ? - were considered. The molecular dynamics method was used for atomic displacement cascades' simulation. A tendency of the point defects produced in the cascade to accumulate near the GB plane, which was an obstacle to the spread of the cascade, was discovered. The results of the point defects' clustering produced in the cascade were obtained. The clusters of both types were represented mainly by single point defects. At the same time, vacancies formed clusters of a large size (more than 20 vacancies per cluster), while self-interstitial atom clusters were small-sized.

Hidden topological constellations and polyvalent charges in chiral nematic droplets

NASA Astrophysics Data System (ADS)

Posnjak, Gregor; Čopar, Simon; Muševič, Igor

2017-02-01

Topology has an increasingly important role in the physics of condensed matter, quantum systems, material science, photonics and biology, with spectacular realizations of topological concepts in liquid crystals. Here we report on long-lived hidden topological states in thermally quenched, chiral nematic droplets, formed from string-like, triangular and polyhedral constellations of monovalent and polyvalent singular point defects. These topological defects are regularly packed into a spherical liquid volume and stabilized by the elastic energy barrier due to the helical structure and confinement of the liquid crystal in the micro-sphere. We observe, for the first time, topological three-dimensional point defects of the quantized hedgehog charge q=-2, -3. These higher-charge defects act as ideal polyvalent artificial atoms, binding the defects into polyhedral constellations representing topological molecules.

Hidden topological constellations and polyvalent charges in chiral nematic droplets

PubMed Central

Posnjak, Gregor; Čopar, Simon; Muševič, Igor

2017-01-01

Topology has an increasingly important role in the physics of condensed matter, quantum systems, material science, photonics and biology, with spectacular realizations of topological concepts in liquid crystals. Here we report on long-lived hidden topological states in thermally quenched, chiral nematic droplets, formed from string-like, triangular and polyhedral constellations of monovalent and polyvalent singular point defects. These topological defects are regularly packed into a spherical liquid volume and stabilized by the elastic energy barrier due to the helical structure and confinement of the liquid crystal in the micro-sphere. We observe, for the first time, topological three-dimensional point defects of the quantized hedgehog charge q=−2, −3. These higher-charge defects act as ideal polyvalent artificial atoms, binding the defects into polyhedral constellations representing topological molecules. PMID:28220770

Comparative Evaluation of Platelet-Rich Fibrin Biomaterial and Open Flap Debridement in the Treatment of Two and Three Wall Intrabony Defects

PubMed Central

Ajwani, Himanshu; Shetty, Sharath; Gopalakrishnan, Dharmarajan; Kathariya, Rahul; Kulloli, Anita; Dolas, R S; Pradeep, A R

2015-01-01

Background: Platelet-rich concentrates are the most widely used regenerative biomaterials. Stimulation and acceleration of soft and hard tissue healing are due to local and continuous delivery of growth factors and proteins, mimicking the needs of the physiological wound healing and reparative tissue processes. This article aims to evaluate the clinical efficacy of open flap debridement (OFD) with or without platelet-rich fibrin (PRF) in the treatment of intrabony defects. Materials and Methods: Twenty subjects with forty intrabony defects were treated with either autologous PRF with open-flap debridement (test, n = 20) or open-flap debridement alone (control, n = 20). Soft tissue parameters included: Plaque index, sulcus bleeding index, probing depth, relative attachment level and gingival marginal level (GML). The hard tissue parameters included-distances from: Cement enamel junction to the base of the defect (CEJ-BOD): Alveolar crest to the base of the defect (AC-BOD): And CEJ to AC. The parameters were recorded at baseline and at 9 months postoperatively calculated using standardized radiographs by image-analysis software. Results: Statistically significant (0.005*) intragroup improvements were seen with all the hard and soft parameters in both test and control groups, except for GML. Statistically significant improvements were seen with the mean defect fill (CEJ-BOD and AC-BOD) (P = 0.003*) when intergroup comparisons were made. Conclusions: Adjunctive use of PRF with OFD significantly improves defect fill when compared to OFD alone. PRF has consistently been showing regenerative potential; it is simple, easy and inexpensive biomaterial compared with bone grafts. PMID:25954068

Spectroscopic properties of Cr3+ ions at the defect sites in cubic fluoroperovskite crystals

NASA Astrophysics Data System (ADS)

Wan-Lun, Yu; Xin-Min, Zhang; La-Xun, Yang; Bao-Qing, Zen

1994-09-01

The spin-Hamiltonian (SH) parameters for the 4A2(F) state of 3d3/3d7 ions for tetragonal and trigonal symmetries are studied as a function of the crystal-field (CF) parameters based on simultaneous diagonalization of the electrostatic, CF, and the spin-orbit-coupling Hamiltonians. The results obtained are compared to those in earlier works. The CF and SH parameters of Cr3+ ions at the A and M vacancies and at codoped Li+ sites in the cubic fluoroperovskites AMF3 are investigated by taking into account the contributions of the defects and the defect-induced lattice distortion. Suitable models are proposed for the lattice distortion, and the distortion parameters are obtained by adjusting them to fit to the observed data for the SH parameters and the energy of the first excited state.

Numerical modeling of mechanical behavior of multilayered composite plates with defects under static loading

NASA Astrophysics Data System (ADS)

Korepanov, V. V.; Serovaev, G. S.

2017-06-01

Evaluation of the mechanical state of a structure or its components in the process of operation based on detection of internal damages (damage detection) becomes especially important in such rapidly developing spheres of production as machine building, aerospace industry, etc. One of the most important features of these industries is the application of new types of materials among which polymer based composite materials occupy a significant position. Hence, they must have sufficient operational rigidity and strength. However, defects of various kinds may arise during the manufacture. Delamination is the most common defect in structures made from composite materials and represents a phenomenon that involves the complex fracture of layers and interlayer compounds. Among the reasons of delamination occurrence are: disposition of anti-adhesive lubricants, films; insufficient content of binder, high content of volatile elements; violation of the molding regime; poor quality of anti-adhesive coating on the surface of the tooling. One of the effective methods for analyzing the influence of defects is numerical simulation. With the help of numerical methods, it is possible to track the evolution of various parameters when the defect size and quantity change. In the paper, a multilayered plate of an equally resistant carbon fiber reinforced plastic was considered, with a thickness of each layer equal to 0.2 mm. Various static loading cases are studied: uniaxial tension, three and four-point bending. For each type of loading, a numerical calculation of the stress-strain state was performed for healthy and delaminated plates, with different number and size of the defects. Contact interaction between adjacent surfaces in the zone of delamination was taken into account.

A cascade method for TFT-LCD defect detection

NASA Astrophysics Data System (ADS)

Yi, Songsong; Wu, Xiaojun; Yu, Zhiyang; Mo, Zhuoya

2017-07-01

In this paper, we propose a novel cascade detection algorithm which focuses on point and line defects on TFT-LCD. At the first step of the algorithm, we use the gray level difference of su-bimage to segment the abnormal area. The second step is based on phase only transform (POT) which corresponds to the Discrete Fourier Transform (DFT), normalized by the magnitude. It can remove regularities like texture and noise. After that, we improve the method of setting regions of interest (ROI) with the method of edge segmentation and polar transformation. The algorithm has outstanding performance in both computation speed and accuracy. It can solve most of the defect detections including dark point, light point, dark line, etc.

Polaronic and ionic conduction in NaMnO2: influence of native point defects

NASA Astrophysics Data System (ADS)

Zhu, Zhen; Peelaers, Hartwin; van de Walle, Chris G.

Layered NaMnO2 has promising applications as a cathode material for sodium ion batteries. We will discuss strategies to improve the electrical performance of NaMnO2, including how to optimize the conditions of synthesis and how impurity doping affects the performance. Using hybrid density functional theory, we explored the structural, electronic, and defect properties of bulk NaMnO2. It is antiferromagnetic in the ground state with a band gap of 3.75 eV. Small hole and electron polarons can form in the bulk either through self-trapping or adjacent to point defects. We find that both Na and Mn vacancies are shallow acceptors with the induced holes trapped as small polarons, while O vacancies are deep defect centers. Cation antisites, especially MnNa, are found to have low formation energies. As a result, we expect that MnNa exists in as-grown NaMnO2 in moderate concentrations, rather than forming only at a later stage of the charging process, at which point it causes undesirable structural phase transitions. Both electronic conduction, via polaron hopping, and ionic conduction, through VNa migration, are significantly affected by the presence of point defects. This work was supported by DOE.

N vacancy, self-interstitial diffusion, and Frenkel-pair formation/dissociation in TiN studied by ab-initio and classical molecular dynamics

NASA Astrophysics Data System (ADS)

Sangiovanni, Davide G.; Alling, Björn; Hultman, Lars; Abrikosov, Igor A.

2015-03-01

We use ab-initio and classical molecular dynamics (AIMD, CMD) to simulate diffusion of N vacancy and N self-interstitial point-defects in B1 TiN. The physical properties of TiN, important material system for thin film and coatings applications, are largely dictated by concentration and mobility of point defects. We determine N dilute-point-defect diffusion pathways, activation energies, attempt frequencies, and diffusion coefficients as a function of temperature. In addition, MD simulations reveal an unanticipated atomistic process, which controls the spontaneous formation of N-self-interstitial/N-vacancy pairs (Frenkel pairs) in defect-free TiN. This entails that a N lattice atom leaves its bulk position and bonds to a neighboring N lattice atom. In most cases, Frenkel-pair NI and NV recombine within a fraction of ns; 50% of these processes result in the exchange of two nitrogen lattice atoms. Occasionally, however, Frenkel-pair N-interstitial atoms permanently escape from the anion vacancy site, thus producing unpaired NI and NV point defects. The Knut and Alice Wallenberg foundation (Isotope Project, 2011.0094), the Swedish Research Council (VR) Linköping Linnaeus Initiative LiLi-NFM (Grant 2008-6572), and the Swedish Government Strategic Research (Grant MatLiU 2009-00971).

A molecular dynamics simulation study of irradiation induced defects in gold nanowire

NASA Astrophysics Data System (ADS)

Liu, Wenqiang; Chen, Piheng; Qiu, Ruizhi; Khan, Maaz; Liu, Jie; Hou, Mingdong; Duan, Jinglai

2017-08-01

Displacement cascade in gold nanowires was studied using molecular dynamics computer simulations. Primary knock-on atoms (PKAs) with different kinetic energies were initiated either at the surface or at the center of the nanowires. We found three kinds of defects that were induced by the cascade, including point defects, stacking faults and crater at the surface. The starting points of PKAs influence the number of residual point defects, and this consequently affect the boundary of anti-radiation window which was proposed by calculation of diffusion of point defects to the free surface of nanowires. Formation of stacking faults that expanded the whole cross-section of gold nanowires was observed when the PKA's kinetic energy was higher than 5 keV. Increasing the PKA's kinetic energy up to more than 10 keV may lead to the formation of crater at the surface of nanowires due to microexplosion of hot atoms. At this energy, PKAs started from the center of nanowires can also result in the creation of crater because length of cascade region is comparable to diameter of nanowires. Both the two factors, namely initial positions of PKAs as well as the craters induced by higher energy irradiation, would influence the ability of radiation resistance of metal nanowires.

Modification of electronic structure, magnetic structure, and topological phase of bismuthene by point defects

NASA Astrophysics Data System (ADS)

Kadioglu, Yelda; Kilic, Sevket Berkay; Demirci, Salih; Aktürk, O. Üzengi; Aktürk, Ethem; Ciraci, Salim

2017-12-01

This paper reveals how the electronic structure, magnetic structure, and topological phase of two-dimensional (2D), single-layer structures of bismuth are modified by point defects. We first showed that a free-standing, single-layer, hexagonal structure of bismuth, named h-bismuthene, exhibits nontrivial band topology. We then investigated interactions between single foreign adatoms and bismuthene structures, which comprise stability, bonding, electronic structure, and magnetic structures. Localized states in diverse locations of the band gap and resonant states in band continua of bismuthene are induced upon the adsorption of different adatoms, which modify electronic and magnetic properties. Specific adatoms result in reconstruction around the adsorption site. Single vacancies and divacancies can form readily in bismuthene structures and remain stable at high temperatures. Through rebondings, Stone-Whales-type defects are constructed by divacancies, which transform into a large hole at high temperature. Like adsorbed adatoms, vacancies induce also localized gap states, which can be eliminated through rebondings in divacancies. We also showed that not only the optical and magnetic properties, but also the topological features of pristine h-bismuthene can be modified by point defects. The modification of the topological features depends on the energies of localized states and also on the strength of coupling between point defects.

Time-dependent broken-symmetry density functional theory simulation of the optical response of entangled paramagnetic defects: Color centers in lithium fluoride

NASA Astrophysics Data System (ADS)

Janesko, Benjamin G.

2018-02-01

Parameter-free atomistic simulations of entangled solid-state paramagnetic defects may aid in the rational design of devices for quantum information science. This work applies time-dependent density functional theory (TDDFT) embedded-cluster simulations to a prototype entangled-defect system, namely two adjacent singlet-coupled F color centers in lithium fluoride. TDDFT calculations accurately reproduce the experimental visible absorption of both isolated and coupled F centers. The most accurate results are obtained by combining spin symmetry breaking to simulate strong correlation, a large fraction of exact (Hartree-Fock-like) exchange to minimize the defect electrons' self-interaction error, and a standard semilocal approximation for dynamical correlations between the defect electrons and the surrounding ionic lattice. These results motivate application of two-reference correlated ab initio approximations to the M-center, and application of TDDFT in parameter-free simulations of more complex entangled paramagnetic defect architectures.

Efficacy of combination therapy using anorganic bovine bone graft with resorbable GTR membrane vs. open flap debridement alone in the management of grade II furcation defects in mandibular molars – A comparative study

PubMed Central

Kannan, Anitha Logaranjani; Bose, Buvaneshwari Birla; Muthu, Jananni; Perumalsamy, Rajapriya; Pushparajan, Saravanan; Namasivayam, Ambalavanan

2014-01-01

Context: Invasion of the bifurcation and trifurcation of the multi-rooted teeth resulting in furcation involvement is one of the serious complications of periodontitis. Aim: The purpose of the study was to evaluate the efficacy of combination therapy using anorganic bovine bone graft and resorbable guided tissue regeneration (GTR) membrane versus open flap debridement alone in the management of Grade II furcation defects in mandibular molars. Materials and Methods: The study included a total number of 20 sites in 10 patients with bilateral mandibular furcation defects, out of which 10 sites were treated as test group and 10 as control group. The test group was treated with combination therapy and the control group with open flap debridement alone. The parameters were recorded on 0 day (baseline), 90th day, and 180th day, which included vertical probing depth and horizontal probing depth of the furcation defect, clinical attachment level, and defect fill. Statistical Analysis Used: Mean and standard deviation were calculated for different variables in each study group at different time points. Mean values were compared by using Wilcoxon signed ranks test, after adjusting the P values for multiple comparison by using Bonferroni correction method. Results: Both the test and control groups showed a definitive improvement in clinical parameters, which was statistically significant. On comparison, the vertical probing depth showed significant reduction in the test group with a mean reduction of 3.1 ± 0.7 mm, when compared to the control group which showed a mean reduction of 1.5 ± 0.5 mm. The horizontal probing depth of furcation defects was also significantly reduced in the test group with a mean reduction of 2.2 ± 0.6 mm, when compared to the control group in which the mean reduction was 0.9 ± 0.3 mm. There was also significant gain in attachment level in the test group which showed a mean gain of 3.2 ± 0.6 mm, when compared to the control group which showed a gain of 1.2 ± 0.6 mm. Radiographic defect fill was found to be more in the test group with a mean gain of 2.0 ± 0.1 mm, when compared to the control group which showed a defect fill of 0.2 ± 0.1 mm. Conclusions: The results of this study demonstrated that the combined use of anorganic bovine bone graft and resorbable GTR membrane is effective than open flap debridement alone in the treatment of mandibular grade II furcation defects. PMID:25452926

Effect of point defects on the amorphization of metallic alloys during ion implantation. [NiTi

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

Pedraza, D.F.; Mansur, L.K.

1985-01-01

A theoretical model of radiation-induced amorphization of ordered intermetallic compounds is developed. The mechanism is proposed to be the buildup of lattice defects to very high concentrations, which destabilizes the crystalline structure. Because simple point defects do not normally reach such levels during irradiation, a new defect complex containing a vacancy and an interstitial is hypothesized. Crucial properties of the complex are that the interstitial sees a local chemical environment similar to that of an atom in the ordered lattice, that the formation of the complex prevents mutual recombination and that the complex is immobile. The evolution of a disordermore » based on complexes is not accompanied by like point defect aggregation. The latter leads to the development of a sink microstructure in alloys that do not become amorphous. For electron irradiation, the complexes form by diffusional encounters. For ion irradiation, complexes are also formed directly in cascades. The possibility of direct amorphization in cascades is also included. Calculations for the compound NiTi show reasonable agreement with measured amorphization kinetics.« less

Anticorrelation between Surface and Subsurface Point Defects and the Impact on the Redox Chemistry of TiO2(110)

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

Yoon, Yeohoon; Du, Yingge; Garcia, Juan C.

2015-02-02

Using combination of STM, DFT and SIMS, we explored the interplay and relative impact of surface vs. subsurface defects on the surface chemistry of rutile TiO2. STM results show that surface O vacancies (VO’s) are virtually absent in the vicinity of positively-charged subsurface point-defects. This observation is consistent with DFT calculations of impact of subsurface defect proximity on VO formation energy. To monitor the influence of such lateral anticorrelation on surface redox chemistry, a test reaction of the dissociative adsorption of O2 is employed, which is observed to be suppressed around them. DFT results attribute this to a perceived absencemore » of the intrinsic (Ti) (and likely extrinsic) interstitials in the nearest subsurface layer beneath “inhibited” areas. We also postulate that the entire nearest subsurface region could be voided of any charged point-defects, whereas prevalent VO’s are largely responsible for mediation of the redox chemistry at reduced TiO2(110) surface.« less

Study of Te Inclusion and Related Point Defects in THM-Growth CdMnTe Crystal

NASA Astrophysics Data System (ADS)

Mao, Yifei; Zhang, Jijun; Min, Jiahua; Liang, Xiaoyan; Huang, Jian; Tang, Ke; Ling, Liwen; Li, Ming; Zhang, Ying; Wang, Linjun

2018-02-01

This study establishes a model for describing the interaction between Te inclusions, dislocations and point defects in CdMnTe crystals. The role of the complex environment surrounding the formation of Te inclusions was analyzed. Images of Te inclusions captured by scanning electron microscope and infrared microscope were used to observe the morphology of Te inclusions. The morphology of Te inclusions is discussed in light of crystallography, from the crystal growth temperature at 900°C to the melting temperature of Te inclusions using the traveling heater method. The dislocation nets around Te inclusions were calculated by counting lattice mismatches between the Te inclusions and the bulk CdMnTe at 470°C. The point defects of Te antisites were found to be gathered around Te inclusions, with dislocation climb during the cooling phase of crystal growth from 470°C to room temperature. The Te inclusions, dislocation nets and surrounding point defects are considered to be an entirety for evaluating the effect of Te inclusions on CdMnTe detector performance, and an effective mobility-lifetime product (μτ) was obtained.

Influence of plasma conditions on the defect formation mechanism in amorphous hydrogenated silicon

NASA Astrophysics Data System (ADS)

Kounavis, P.; Mataras, D.; Spiliopoulos, N.; Mytilineou, E.; Rapakoulias, D.

1994-02-01

The variation of a-Si:H film quality, deposited by a rf glow discharge of pure silane, is examined as a function of the interelectrode distance for two different pressures. Constant photocurrent and modulated photocurrent methods are used to estimate the magnitude and the shape of the defect states in the valence band and the conduction band, respectively. An effort is made to correlate the film quality parameters and the defect formation with the plasma macroscopic and microscopic parameters. The results suggest that, at low interelectrode distances, high sticking coefficient radicals modify the film growth and the defect formation mechanisms, leading to the deterioration of the film quality. The conclusions drawn are compared with the predictions of recent theoretical models concerning the defect formation in a-Si:H.

Measuring multielectron beam imaging fidelity with a signal-to-noise ratio analysis

NASA Astrophysics Data System (ADS)

Mukhtar, Maseeh; Bunday, Benjamin D.; Quoi, Kathy; Malloy, Matt; Thiel, Brad

2016-07-01

Java Monte Carlo Simulator for Secondary Electrons (JMONSEL) simulations are used to generate expected imaging responses of chosen test cases of patterns and defects with the ability to vary parameters for beam energy, spot size, pixel size, and/or defect material and form factor. The patterns are representative of the design rules for an aggressively scaled FinFET-type design. With these simulated images and resulting shot noise, a signal-to-noise framework is developed, which relates to defect detection probabilities. Additionally, with this infrastructure, the effect of detection chain noise and frequency-dependent system response can be made, allowing for targeting of best recipe parameters for multielectron beam inspection validation experiments. Ultimately, these results should lead to insights into how such parameters will impact tool design, including necessary doses for defect detection and estimations of scanning speeds for achieving high throughput for high-volume manufacturing.

Investigation of point and extended defects in electron irradiated silicon—Dependence on the particle energy

NASA Astrophysics Data System (ADS)

Radu, R.; Pintilie, I.; Nistor, L. C.; Fretwurst, E.; Lindstroem, G.; Makarenko, L. F.

2015-04-01

This work is focusing on generation, time evolution, and impact on the electrical performance of silicon diodes impaired by radiation induced active defects. n-type silicon diodes had been irradiated with electrons ranging from 1.5 MeV to 27 MeV. It is shown that the formation of small clusters starts already after irradiation with high fluence of 1.5 MeV electrons. An increase of the introduction rates of both point defects and small clusters with increasing energy is seen, showing saturation for electron energies above ˜15 MeV. The changes in the leakage current at low irradiation fluence-values proved to be determined by the change in the configuration of the tri-vacancy (V3). Similar to V3, other cluster related defects are showing bistability indicating that they might be associated with larger vacancy clusters. The change of the space charge density with irradiation and with annealing time after irradiation is fully described by accounting for the radiation induced trapping centers. High resolution electron microscopy investigations correlated with the annealing experiments revealed changes in the spatial structure of the defects. Furthermore, it is shown that while the generation of point defects is well described by the classical Non Ionizing Energy Loss (NIEL), the formation of small defect clusters is better described by the "effective NIEL" using results from molecular dynamics simulations.

Defect classification in sparsity-based structural health monitoring

NASA Astrophysics Data System (ADS)

Golato, Andrew; Ahmad, Fauzia; Santhanam, Sridhar; Amin, Moeness G.

2017-05-01

Guided waves have gained popularity in structural health monitoring (SHM) due to their ability to inspect large areas with little attenuation, while providing rich interactions with defects. For thin-walled structures, the propagating waves are Lamb waves, which are a complex but well understood type of guided waves. Recent works have cast the defect localization problem of Lamb wave based SHM within the sparse reconstruction framework. These methods make use of a linear model relating the measurements with the scene reflectivity under the assumption of point-like defects. However, most structural defects are not perfect points but tend to assume specific forms, such as surface cracks or internal cracks. Knowledge of the "type" of defects is useful in the assessment phase of SHM. In this paper, we present a dual purpose sparsity-based imaging scheme which, in addition to accurately localizing defects, properly classifies the defects present simultaneously. The proposed approach takes advantage of the bias exhibited by certain types of defects toward a specific Lamb wave mode. For example, some defects strongly interact with the anti-symmetric modes, while others strongly interact with the symmetric modes. We build model based dictionaries for the fundamental symmetric and anti-symmetric wave modes, which are then utilized in unison to properly localize and classify the defects present. Simulated data of surface and internal defects in a thin Aluminum plate are used to validate the proposed scheme.

Magnetic penetration-depth measurements of a suppressed superfluid density of superconducting Ca0.5Na0.5Fe2As2 single crystals by proton irradiation

NASA Astrophysics Data System (ADS)

Kim, Jeehoon; Haberkorn, N.; Graf, M. J.; Usov, I.; Ronning, F.; Civale, L.; Nazaretski, E.; Chen, G. F.; Yu, W.; Thompson, J. D.; Movshovich, R.

2012-10-01

We report on the dramatic effect of random point defects, produced by proton irradiation, on the superfluid density ρs in superconducting Ca0.5Na0.5Fe2As2 single crystals. The magnitude of the suppression is inferred from measurements of the temperature-dependent magnetic penetration depth λ(T) using magnetic force microscopy. Our findings indicate that a radiation dose of 2×1016 cm-2 produced by 3 MeV protons results in a reduction of the superconducting critical temperature Tc by approximately 10%. In contrast, ρs(0) is suppressed by approximately 60%. This breakdown of the Abrikosov-Gorkov theory may be explained by the so-called “Swiss cheese model,” which accounts for the spatial suppression of the order parameter near point defects similar to holes in Swiss cheese. Both the slope of the upper critical field and the penetration depth λ(T/Tc)/λ(0) exhibit similar temperature dependences before and after irradiation. This may be due to a combination of the highly disordered nature of Ca0.5Na0.5Fe2As2 with large intraband and simultaneous interband scattering as well as the s±-wave nature of short coherence length superconductivity.

ZnO synthesized in air by fs laser irradiation on metallic Zn thin films

NASA Astrophysics Data System (ADS)

Esqueda-Barrón, Y.; Herrera, M.; Camacho-López, S.

2018-05-01

We present results on rapid femtosecond laser synthesis of nanostructured ZnO. We used metallic Zn thin films to laser scan along straight tracks, until forming nanostructured ZnO. The synthesis dependence on laser irradiation parameters such as the per pulse fluence, integrated fluence, laser scan speed, and number of scans were explored carefully. SEM characterization showed that the morphology of the obtained ZnO is dictated by the integrated fluence and the laser scan speed; micro Raman and XRD results allowed to identify optimal laser processing conditions for getting good quality ZnO; and cathodoluminescence measurements demonstrated that a single laser scan at high per pulse laser fluence, but a medium integrated laser fluence and a medium laser scan speed favors a low density of point-defects in the lattice. Electrical measurements showed a correlation between resistivity of the laser produced ZnO and point-defects created during the synthesis. Transmittance measurements showed that, the synthesized ZnO can reach down to the supporting fused silica substrate under the right laser irradiation conditions. The physical mechanism for the formation of ZnO, under ultrashort pulse laser irradiation, is discussed in view of the distinct times scales given by the laser pulse duration and the laser pulse repetition rate.

Formation of Defected Cadmium Ferrite during Hydrothermal Storage of Cadmium-Iron Hydroxides

NASA Astrophysics Data System (ADS)

Wolski, W.; Wolska, E.; Kaczmarek, J.

1994-05-01

The storage of amorphous coprecipitated Cd(OH) 2 · 2Fe(OH) 3 gel in mother liquor at 150 ± 2°C for 20 hr leads to a crystalline species which, according to X-ray analysis, is composed of cadmium hydroxide nitrate, Cd 3(OH) 5NO 3, cadmium hydroxide, βCd(OH) 2, and a strongly ferrimagnetic spinel phase. The Curie point at 270-280°C was found by thermomagnetic analysis. At that temperature the decomposition of the spinel phase and of the accompanying nonmagnetic phases takes place. IR spectra indicate that during thermomagnetic recording the liberated cadmium oxide and iron oxide form antiferromagnetic cadmium ferrite, with frequencies somewhat displaced in comparison to CdFe 2O 4 annealed at 1000°C. The results indicate that the ferrimagnetic phase (having spinel structure, a unit-cell parameter a of about 8.37 ± 0.01 Å, and a Tc point differing by more than 300°C from that of pure maghemite, γFe 2O 3) is likely to be a defected solid solution of maghemite and cadmium ferrite, of the formula Cd 2+xFe 3+1- x [Fe 3+(5+ x)/3 □ (1- x)/3 ]O 4.

Optical signatures of deep level defects in Ga2O3

NASA Astrophysics Data System (ADS)

Gao, Hantian; Muralidharan, Shreyas; Pronin, Nicholas; Karim, Md Rezaul; White, Susan M.; Asel, Thaddeus; Foster, Geoffrey; Krishnamoorthy, Sriram; Rajan, Siddharth; Cao, Lei R.; Higashiwaki, Masataka; von Wenckstern, Holger; Grundmann, Marius; Zhao, Hongping; Look, David C.; Brillson, Leonard J.

2018-06-01

We used depth-resolved cathodoluminescence spectroscopy and surface photovoltage spectroscopy to measure the effects of near-surface plasma processing and neutron irradiation on native point defects in β-Ga2O3. The near-surface sensitivity and depth resolution of these optical techniques enabled us to identify spectral changes associated with removing or creating these defects, leading to identification of one oxygen vacancy-related and two gallium vacancy-related energy levels in the β-Ga2O3 bandgap. The combined near-surface detection and processing of Ga2O3 suggests an avenue for identifying the physical nature and reducing the density of native point defects in this and other semiconductors.

Point Defects in Two-Dimensional Layered Semiconductors: Physics and Its Applications

NASA Astrophysics Data System (ADS)

Suh, Joonki

Recent advances in material science and semiconductor processing have been achieved largely based on in-depth understanding, efficient management and advanced application of point defects in host semiconductors, thus finding the relevant techniques such as doping and defect engineering as a traditional scientific and technological solution. Meanwhile, two- dimensional (2D) layered semiconductors currently draw tremendous attentions due to industrial needs and their rich physics at the nanoscale; as we approach the end of critical device dimensions in silicon-based technology, ultra-thin semiconductors have the potential as next- generation channel materials, and new physics also emerges at such reduced dimensions where confinement of electrons, phonons, and other quasi-particles is significant. It is therefore rewarding and interesting to understand and redefine the impact of lattice defects by investigating their interactions with energy/charge carriers of the host matter. Potentially, the established understanding will provide unprecedented opportunities for realizing new functionalities and enhancing the performance of energy harvesting and optoelectronic devices. In this thesis, multiple novel 2D layered semiconductors, such as bismuth and transition- metal chalcogenides, are explored. Following an introduction of conventional effects induced by point defects in semiconductors, the related physics of electronically active amphoteric defects is revisited in greater details. This can elucidate the complication of a two-dimensional electron gas coexisting with the topological states on the surface of bismuth chalcogenides, recently suggested as topological insulators. Therefore, native point defects are still one of the keys to understand and exploit topological insulators. In addition to from a fundamental science point of view, the effects of point defects on the integrated thermal-electrical transport, as well as the entropy-transporting process in thermoelectric materials are thoroughly investigated. Point defects can potentially beat the undesired coupling, often term "thermoelectric Bermuda triangle", among electrical conductivity, thermal conductivity and thermopower. The maximum thermoelectric performance is demonstrated with an intermediate density of defects when they beneficially and multi-functionally act as electron donors, as well as strongly energy-dependent electron and phonon scatterers. Therefore, this is a good example of how fundamental defect physics can be applied for practical devices toward renewable energy technology. Another interesting field of layered nanomaterials is on transition-metal dichalcogenides (TMDs), sensational candidates for 2D semiconductor physics and applications. At the reduced dimensionality of 2D where a far stronger correlation between point defects and charge carriers is expected, it is studied how chalcogen vacancies alter optical properties of monolayer TMDs. A new, sub-bandgap broad emission lines as well as increase in the overall photoluminescence intensity at low temperatures are reported as a result of high quantum efficiency of excitons, i.e., bound electron-hole pairs, localized at defect sites. On electrical transport, both n- and p-type materials are needed to form junctions and support bipolar carrier conduction while typically only one type of doping is stable for a particular TMD. For example, MoS2 is natively n-type, thus the lack of p-type doping hampers the development of charge-splitting p-n junctions of MoS2. To address this issue, we demonstrate stable p-type conduction in MoS2 by substitutional Nb doping up to the degenerate level. Proof-of-concept, van der Waals p-n homo-junctions based on vertically stacked MoS2 layers are also fabricated which enable gate-tuneable current rectification. Various electronic devices fabricated are stable in ambient air even without additional treatment such as capping layer protection, thanks to the substitutionality nature of the doping; this is in stark contrast to the existing approach of using molecular doping, which usually suffers from volatility and reactivity with air and/or water molecules.

Wavelet analysis applied to thermographic data for the detection of sub-superficial flaws in mosaics

NASA Astrophysics Data System (ADS)

Sfarra, Stefano; Regi, Mauro

2016-06-01

Up to now, the sun-pulse recorded during the heating (day) and cooling (night) phases has not yet been analyzed by using the infrared thermography (IRT) method through the complex wavelet transform (CWT) technique. CWT can be used with the sun-pulse data in a similar way as the discrete Fourier transform (DFT). In addition, CWT preserves the time information of the signal both in the phasegrams and in the amplitudegrams. In this work, a mosaic sample containing artificial flaws positioned at different depths was inspected into the long wave IR spectrum. It is possible to observe that by comparing defective and defect-free areas, a difference in phase during the thermal diffusion appears. The signal reference, measured on the defect-free area, was subtracted from the other measurement points. The resulting signal thermal contrast, representing the difference of the temporal evolutions of the surface temperature above the defective and defect-free positions, was also plotted. Subsequently, the wavelet phase contrast was computed. The solar radiation influencing the sample was estimated bearing in mind the sun path in the sky, the mosaic orientation and the inclination with respect to its local geographical coordinates. Finally, the ambient parameters have been recorded by a control unit. Although the CWT technique did not provided a sound visualization of the shape of the flaws, it permitted to reflect on the heat release coming from the bituminous material behind the statumen layer. Indeed, it is not atypical to find inclined mosaics to be restored.

A study of the mechanism of laser welding defects in low thermal expansion superalloy GH909

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

Yan, Fei; Wang, Chunming, E-mail: yanxiangfei225@163.com; Wang, Yajun

2013-04-15

In this paper, we describe experimental laser welding of low-thermal-expansion superalloy GH909. The main welding defects of GH909 by laser in the weld are liquation cracks and porosities, including hydrogen and carbon monoxide porosity. The forming mechanism of laser welding defects was investigated. This investigation was conducted using an optical microscope, scanning electron microscope, energy diffraction spectrum, X-ray diffractometer and other methodologies. The results demonstrated that porosities appearing in the central weld were related to incomplete removal of oxide film on the surface of the welding samples. The porosities produced by these bubbles were formed as a result of residualmore » hydrogen or oxygenium in the weld. These elements failed to escape from the weld since laser welding has both a rapid welding speed and cooling rate. The emerging crack in the heat affected zone is a liquation crack and extends along the grain boundary as a result of composition segregation. Laves–Ni{sub 2}Ti phase with low melting point is a harmful phase, and the stress causes grain boundaries to liquefy, migrate and even crack. Removing the oxides on the surface of the samples before welding and carefully controlling technological parameters can reduce welding defects and improve formation of the GH909 alloy weld. - Highlights: ► It is a new process for the forming of GH909 alloy via laser welding. ► The forming mechanism of laser welding defects in GH909 has been studied. ► It may be a means to improve the efficiency of aircraft engine production.« less

Clinical and radiographical evaluation of a bioresorbable collagen membrane of fish origin in the treatment of periodontal intrabony defects: A preliminary study.

PubMed

Santosh Kumar, B B; Aruna, D R; Gowda, Vinayak S; Galagali, Sushama R; Prashanthy, R; Navaneetha, H

2013-09-01

Recently, there has been interest in non-mammalian collagen sources such as fish collagen in periodontal regeneration. In the present study, collagen barrier membrane of fish origin was assessed in the treatment of periodontal intrabony defects. Ten systemically healthy chronic periodontitis patients having a paired osseous defect in the mandibular posterior teeth were selected and randomly assigned to receive a collagen membrane (test) or open flap debridement (control) in a split mouth design. Clinical parameters such as Plaque index, Gingival bleeding index, Probing pocket depth, Relative attachment level, and Recession were recorded at baseline, 3, 6, and at 9 months, while radiographic evaluation was done to assess alveolar crestal bone level and percentage of defect fill at 6 and 9 months using autoCAD 2007 software. Student's t test (two-tailed, dependent) was used to find the significance of study parameters on continuous scale. Significance was set at 5% level of significance. Wilcoxon signed rank test was used to find the significance of percentage change of defect fill. The comparison between the two groups did not show any statistically significant differences in the parameters assessed (P > 0.05) but, within each group, clinical parameters showed statistically significant differences from baseline to 9 months (P < 0.05). Within the limits of the study, it can be inferred that no significant differences were found either by using collagen membrane of fish origin or open flap debridement in the treatment of periodontal intrabony defects.

Bflinks: Reliable Bugfix Links via Bidirectional References and Tuned Heuristics

PubMed Central

2014-01-01

Background. Data from software version archives and defect databases can be used for defect insertion circumstance analysis and defect prediction. The first step in such analyses is identifying defect-correcting changes in the version archive (bugfix commits) and enriching them with additional metadata by establishing bugfix links to corresponding entries in the defect database. Candidate bugfix commits are typically identified via heuristic string matching on the commit message. Research Questions. Which filters could be used to obtain a set of bugfix links? How to tune their parameters? What accuracy is achieved? Method. We analyze a modular set of seven independent filters, including new ones that make use of reverse links, and evaluate visual heuristics for setting cutoff parameters. For a commercial repository, a product expert manually verifies over 2500 links to validate the results with unprecedented accuracy. Results. The heuristics pick a very good parameter value for five filters and a reasonably good one for the sixth. The combined filtering, called bflinks, provides 93% precision and only 7% results loss. Conclusion. Bflinks can provide high-quality results and adapts to repositories with different properties. PMID:27433506

Roller-transducer scanning of wooden pallet parts for defect detection

Treesearch

Mohammed F. Kabir; Daniel L. Schmoldt; Mark E. Schafer

2001-01-01

Ultrasonic scanning experiments were conducted on two species of pallet deckboards using rolling transducers in a pitch-catch arrangement. Sound and unsound knots, cross grain, bark pockets, holes, splits, decay, and wane were characterized using several ultrasound parameters. Almost all parameters displayed sensitivity to defects distinctly from clear wood regions—...

Detection of small surface defects using DCT based enhancement approach in machine vision systems

NASA Astrophysics Data System (ADS)

He, Fuqiang; Wang, Wen; Chen, Zichen

2005-12-01

Utilizing DCT based enhancement approach, an improved small defect detection algorithm for real-time leather surface inspection was developed. A two-stage decomposition procedure was proposed to extract an odd-odd frequency matrix after a digital image has been transformed to DCT domain. Then, the reverse cumulative sum algorithm was proposed to detect the transition points of the gentle curves plotted from the odd-odd frequency matrix. The best radius of the cutting sector was computed in terms of the transition points and the high-pass filtering operation was implemented. The filtered image was then inversed and transformed back to the spatial domain. Finally, the restored image was segmented by an entropy method and some defect features are calculated. Experimental results show the proposed small defect detection method can reach the small defect detection rate by 94%.

Ab initio theory of point defects in oxide materials: structure, properties, chemical reactivity

NASA Astrophysics Data System (ADS)

Pacchioni, Gianfranco

2000-05-01

Point defects play a fundamental role in determining the physical and chemical properties of inorganic materials. This holds not only for the bulk properties but also for the surface of oxides where several kinds of point defects exist and exhibit a rich and complex chemistry. A particularly important defect in oxides is the oxygen vacancy. Depending on the electronic structure of the material the nature of oxygen vacancies changes dramatically. In this article we provide a rationalization of the very different electronic structure of neutral and charged oxygen vacancies in SiO 2 and MgO, two oxide materials with completely different electronic structure (from very ionic, MgO, to largely covalent, SiO 2). We used methods of ab initio quantum chemistry, from density functional theory (DFT) to configuration interaction (CI), to determine the ground and excited state properties of these defects. The theoretical results are combined with recent spectroscopic measurements. A series of observable properties has been determined in this way: defect formation energies, hyperfine interactions in electron paramagnetic resonance (EPR) spectra of paramagnetic centers, optical spectra, surface chemical reactivity. The interplay between experimental and theoretical information allows one to unambiguously identify the structure of oxygen vacancies in these binary oxides and on their surfaces.

Comparison of methods applied in photoinduced transient spectroscopy to determining the defect center parameters: The correlation procedure and the signal analysis based on inverse Laplace transformation

NASA Astrophysics Data System (ADS)

Suproniuk, M.; Pawłowski, M.; Wierzbowski, M.; Majda-Zdancewicz, E.; Pawłowski, Ma.

2018-04-01

The procedure for determination of trap parameters by photo-induced transient spectroscopy is based on the Arrhenius plot that illustrates a thermal dependence of the emission rate. In this paper, we show that the Arrhenius plot obtained by the correlation method is shifted toward lower temperatures as compared to the one obtained with the inverse Laplace transformation. This shift is caused by the model adequacy error of the correlation method and introduces errors to a calculation procedure of defect center parameters. The effect is exemplified by comparing the results of the determination of trap parameters with both methods based on photocurrent transients for defect centers observed in tin-doped neutron-irradiated silicon crystals and in gallium arsenide grown with the Vertical Gradient Freeze method.

Optimisation of shock absorber process parameters using failure mode and effect analysis and genetic algorithm

NASA Astrophysics Data System (ADS)

Mariajayaprakash, Arokiasamy; Senthilvelan, Thiyagarajan; Vivekananthan, Krishnapillai Ponnambal

2013-07-01

The various process parameters affecting the quality characteristics of the shock absorber during the process were identified using the Ishikawa diagram and by failure mode and effect analysis. The identified process parameters are welding process parameters (squeeze, heat control, wheel speed, and air pressure), damper sealing process parameters (load, hydraulic pressure, air pressure, and fixture height), washing process parameters (total alkalinity, temperature, pH value of rinsing water, and timing), and painting process parameters (flowability, coating thickness, pointage, and temperature). In this paper, the process parameters, namely, painting and washing process parameters, are optimized by Taguchi method. Though the defects are reasonably minimized by Taguchi method, in order to achieve zero defects during the processes, genetic algorithm technique is applied on the optimized parameters obtained by Taguchi method.

[Forensic medical evaluation of stab-incised wounds caused by knives with point defects].

PubMed

Krupin, K N; Leonov, S V

2011-01-01

The present experimental study allowed to characterize specific signs of stab-incised wounds caused by knives with operational point defects. Diagnostic coefficients calculated for these macro- and microscopic features facilitate differential diagnostics of the injuries and make it possible to identify a concrete stabbing/cutting weapon with which the wound was inflicted..

First-principles study on oxidation effects in uranium oxides and high-pressure high-temperature behavior of point defects in uranium dioxide

NASA Astrophysics Data System (ADS)

Geng, Hua Y.; Song, Hong X.; Jin, K.; Xiang, S. K.; Wu, Q.

2011-11-01

Formation Gibbs free energy of point defects and oxygen clusters in uranium dioxide at high-pressure high-temperature conditions are calculated from first principles, using the LSDA+U approach for the electronic structure and the Debye model for the lattice vibrations. The phonon contribution on Frenkel pairs is found to be notable, whereas it is negligible for the Schottky defect. Hydrostatic compression changes the formation energies drastically, making defect concentrations depend more sensitively on pressure. Calculations show that, if no oxygen clusters are considered, uranium vacancy becomes predominant in overstoichiometric UO2 with the aid of the contribution from lattice vibrations, while compression favors oxygen defects and suppresses uranium vacancy greatly. At ambient pressure, however, the experimental observation of predominant oxygen defects in this regime can be reproduced only in a form of cuboctahedral clusters, underlining the importance of defect clustering in UO2+x. Making use of the point defect model, an equation of state for nonstoichiometric oxides is established, which is then applied to describe the shock Hugoniot of UO2+x. Furthermore, the oxidization and compression behavior of uranium monoxide, triuranium octoxide, uranium trioxide, and a series of defective UO2 at 0 K are investigated. The evolution of mechanical properties and electronic structures with an increase of the oxidation degree are analyzed, revealing the transition of the ground state of uranium oxides from metallic to Mott insulator and then to charge-transfer insulator due to the interplay of strongly correlated effects of 5f orbitals and the shift of electrons from uranium to oxygen atoms.

Pretest analysis of the NESC-1 spinning cylinder experiment

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

Sattari-Far, I.

This report presents defect assessment results from a final pre-test analysis of the NESC-1 spinning cylinder based on the NDE defect definitions and the determined loading conditions. The analysis covers fracture assessments of a subclad and surface breaking crack. Three-dimensional elastic-plastic finite element calculations, considering the crack-tip constraint, are employed in the assessments. Also performed are sensitivity studies to demonstrate how different affecting parameters, especially the cladding residual stresses, impact the crack driving force. It is found for both the surface and the subclad crack that the situations in the cladding and at the deepest point of the crack frontmore » are far from critical for cleavage fracture. The results of the analysis indicate that a limited amount of ductile crack growth can occur along the crack front in the HAZ and adjacent base material. Cleavage fracture events can be expected in the HAZ. The results also show substantial loss of crack-tip constraint in the HAZ compared with the SSY solutions.« less

Probing nanofriction and Aubry-type signatures in a finite self-organized system

PubMed Central

Kiethe, J.; Nigmatullin, R.; Kalincev, D.; Schmirander, T.; Mehlstäubler, T. E.

2017-01-01

Friction in ordered atomistic layers plays a central role in various nanoscale systems ranging from nanomachines to biological systems. It governs transport properties, wear and dissipation. Defects and incommensurate lattice constants markedly change these properties. Recently, experimental systems have become accessible to probe the dynamics of nanofriction. Here, we present a model system consisting of laser-cooled ions in which nanofriction and transport processes in self-organized systems with back action can be studied with atomic resolution. We show that in a system with local defects resulting in incommensurate layers, there is a transition from sticking to sliding with Aubry-type signatures. We demonstrate spectroscopic measurements of the soft vibrational mode driving this transition and a measurement of the order parameter. We show numerically that both exhibit critical scaling near the transition point. Our studies demonstrate a simple, well-controlled system in which friction in self-organized structures can be studied from classical- to quantum-regimes. PMID:28504271

Investigation of oxygen self-diffusion in PuO 2 by combining molecular dynamics with thermodynamic calculations

DOE PAGES

Saltas, V.; Chroneos, A.; Cooper, Michael William D.; ...

2016-01-01

In the present work, the defect properties of oxygen self-diffusion in PuO 2 are investigated over a wide temperature (300–1900 K) and pressure (0–10 GPa) range, by combining molecular dynamics simulations and thermodynamic calculations. Based on the well-established cBΩ thermodynamic model which connects the activation Gibbs free energy of diffusion with the bulk elastic and expansion properties, various point defect parameters such as activation enthalpy, activation entropy, and activation volume were calculated as a function of T and P. Molecular dynamics calculations provided the necessary bulk properties for the proper implementation of the thermodynamic model, in the lack of anymore » relevant experimental data. The estimated compressibility and the thermal expansion coefficient of activation volume are found to be more than one order of magnitude greater than the corresponding values of the bulk plutonia. As a result, the diffusion mechanism is discussed in the context of the temperature and pressure dependence of the activation volume.« less

Combining SVM and flame radiation to forecast BOF end-point

NASA Astrophysics Data System (ADS)

Wen, Hongyuan; Zhao, Qi; Xu, Lingfei; Zhou, Munchun; Chen, Yanru

2009-05-01

Because of complex reactions in Basic Oxygen Furnace (BOF) for steelmaking, the main end-point control methods of steelmaking have insurmountable difficulties. Aiming at these problems, a support vector machine (SVM) method for forecasting the BOF steelmaking end-point is presented based on flame radiation information. The basis is that the furnace flame is the performance of the carbon oxygen reaction, because the carbon oxygen reaction is the major reaction in the steelmaking furnace. The system can acquire spectrum and image data quickly in the steelmaking adverse environment. The structure of SVM and the multilayer feed-ward neural network are similar, but SVM model could overcome the inherent defects of the latter. The model is trained and forecasted by using SVM and some appropriate variables of light and image characteristic information. The model training process follows the structure risk minimum (SRM) criterion and the design parameter can be adjusted automatically according to the sampled data in the training process. Experimental results indicate that the prediction precision of the SVM model and the executive time both meet the requirements of end-point judgment online.

Anomalous Dirac point transport due to extended defects in bilayer graphene.

PubMed

Shallcross, Sam; Sharma, Sangeeta; Weber, Heiko B

2017-08-24

Charge transport at the Dirac point in bilayer graphene exhibits two dramatically different transport states, insulating and metallic, that occur in apparently otherwise indistinguishable experimental samples. We demonstrate that the existence of these two transport states has its origin in an interplay between evanescent modes, that dominate charge transport near the Dirac point, and disordered configurations of extended defects in the form of partial dislocations. In a large ensemble of bilayer systems with randomly positioned partial dislocations, the distribution of conductivities is found to be strongly peaked at both the insulating and metallic limits. We argue that this distribution form, that occurs only at the Dirac point, lies at the heart of the observation of both metallic and insulating states in bilayer graphene.In seemingly indistinguishable bilayer graphene samples, two distinct transport regimes, insulating and metallic, have been identified experimentally. Here, the authors demonstrate that these two states originate from the interplay between extended defects and evanescent modes at the Dirac point.

Conformational studies of lithium phenyl stearate

NASA Astrophysics Data System (ADS)

Barron, Christopher

The structure and conformation of lithium phenyl stearate (and to a lesser extent, for comparative purposes, cadmium stearate) was investigated using Fourier transform infrared spectroscopy, and various modelling techniques. The infrared results for LiPS show that the aliphatic portion of the soap molecule is much more ordered at room temperature than had been expected, having only 0.62 and 0.60 gtg and gg defects per molecule respectively, where an isotropic chain would have 1.35 and 1.21 gtg and gg defects per chain respectively. As the temperature is increased the number of conformational defects increases continuously, until at <130°C the chain reaches an isotropic degree of disorder. At this point the phase transition begins, so the chain reaches liquid like disorder before the phase transition begins.Modelling of the phenyl stearic acid showed that the phenyl group was restricted to certain angle of rotation values, and that the bonds close to the phenyl group were prevented from attaining true rotational isomeric state conformations, gtg defects near the phenyl group were distorted only slightly from their usual angular position, and an additional band in the infrared spectrum of LiPS at 1363 cm-1 has been assigned to this distorted gtg/gtg' defect. The gg defects near the phenyl group have a much greater distortion (and energy) resulting in a much reduced probability of occurrence. The number of gg defects present at the phase transition (<130°C) was only 75% of that expected for an isotropic n-alkane of equivalent chain length, indicating that the four bonds nearest to the phenyl group have a reduced probability of forming a gg defect.The modelling of the ionic core of LiPS gives a reasonable estimate of between 5.6 to 7.1 A for the core radius. When this is used to calculate the hexagonal cylinder diameter, at room temperature, along with the average chain extension, it gives a value for the cylinder diameter of between 33.9 to 36.8A. The hexagonal lattice parameter determined by X-ray diffraction has a value 35.9A. Also after the LiPS sample has gone through the phase transition beginning at >130°C, the hexagonal lattice parameter is 31.4A while the cylinder diameter lies between 30.2 and 33.2A.Crystalline cadmium stearate was found to contain two crystal forms, orthorhombic which has lattice dimensions of a0=5.05A, b0=7.35A and c0=48.6A and the other eithermonoclinic or triclinic. In the reverse hexagonal phase, the cadmium stearate molecule behaves like an isotropic n-alkane of equivalent chain length. The model used to predict the core radius of divalent metal soaps gives rise to some inconsistencies: the cylinder diameter thus determined gives a result between 28.8A to 31.7A, while the lattice parameter determined by X-ray diffraction gives a value of 36.9A. The assumption that the n-carboxylate ions in a divalent metal soap behave like two independent monovalent metal ion soaps appears to be incorrect.

Advanced defect classification by smart sampling, based on sub-wavelength anisotropic scatterometry

NASA Astrophysics Data System (ADS)

van der Walle, Peter; Kramer, Esther; Ebeling, Rob; Spruit, Helma; Alkemade, Paul; Pereira, Silvania; van der Donck, Jacques; Maas, Diederik

2018-03-01

We report on advanced defect classification using TNO's RapidNano particle scanner. RapidNano was originally designed for defect detection on blank substrates. In detection-mode, the RapidNano signal from nine azimuth angles is added for sensitivity. In review-mode signals from individual angles are analyzed to derive additional defect properties. We define the Fourier coefficient parameter space that is useful to study the statistical variation in defect types on a sample. By selecting defects from each defect type for further review by SEM, information on all defects can be obtained efficiently.

Experimental investigation on the microscopic structure of intrinsic paramagnetic point defects in amorphous silicon dioxide

NASA Astrophysics Data System (ADS)

Buscarino, G.

2007-11-01

In the present Ph.D. Thesis we report an experimental investigation on the effects of gamma- and beta-ray irradiation and of subsequent thermal treatment on many types of a-SiO2 materials, differing in the production methods, OH- and Al-content, and oxygen deficiencies. Our main objective is to gain further insight on the microscopic structures of the E'_gamma, E'_delta, E'_alpha and triplet paramagnetic centers, which are among the most important and studied class of radiation induced intrinsic point defects in a-SiO2. To pursue this objective, we use prevalently the EPR spectroscopy. In particular, our work is focused on the properties of the unpaired electrons wave functions involved in the defects, and this aspect is mainly investigated through the study of the EPR signals originating from the interaction of the unpaired electrons with 29Si magnetic nuclei (with nuclear spin I=1/2 and natural abundance 4.7 %). In addition, in some cases of interest, OA measurements are also performed with the aim to further characterize the electronic properties of the defects. Furthermore, due to its relevance for electronics application, the charge state of the defects is investigated by looking at the processes responsible for the generation of the defects of interest. Once these information were gained, the possible sites that can serve as precursors for defects formation are deduced, with the definitive purpose to obtain in the future more radiation resistant a-SiO2 materials in which the deleterious effects connected with the point defects are significantly reduced.

Ultralow Thermal Conductivity in Diamond-Like Semiconductors: Selective Scattering of Phonons from Antisite Defects

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

Gorai, Prashun; Stevanovic, Vladan; Toberer, Eric

In this work, we discover anomalously low lattice thermal conductivity (<0.25 W/mK at 300 degrees C) in the Hg-containing quaternary diamond-like semiconductors within the Cu2IIBIVTe4 (IIB: Zn, Cd, Hg) (IV: Si, Ge, Sn) set of compositions. Using high-temperature X-ray diffraction, resonant ultrasound spectroscopy, and transport properties, we uncover the critical role of the antisite defects HgCu and CuHg on phonon transport within the Hg-containing systems. Despite the differences in chemistry between Hg and Cu, the high concentration of these antisite defects emerges from the energetic proximity of the kesterite and stannite cation motifs. Our phonon calculations reveal that heavier groupmore » IIB elements not only introduce low-lying optical modes, but the subsequent antisite defects also possess unusually strong point defect phonon scattering power. The scattering strength stems from the fundamentally different vibrational modes supported by the constituent elements (e.g., Hg and Cu). Despite the significant impact on the thermal properties, antisite defects do not negatively impact the mobility (>50 cm2/(Vs) at 300 degrees C) in Hg-containing systems, leading to predicted zT > 1.5 in Cu2HgGeTe4 and Cu2HgSnTe4 under optimized doping. In addition to introducing a potentially new p-type thermoelectric material, this work provides (1) a strategy to use the proximity of phase transitions to increase point defect phonon scattering, and (2) a means to quantify the power of a given point defect through inexpensive phonon calculations.« less

First-principles investigation of point defect and atomic diffusion in Al2Ca

NASA Astrophysics Data System (ADS)

Tian, Xiao; Wang, Jia-Ning; Wang, Ya-Ping; Shi, Xue-Feng; Tang, Bi-Yu

2017-04-01

Point defects and atomic diffusion in Al2Ca have been studied from first-principles calculations within density functional framework. After formation energy and relative stability of point defects are investigated, several predominant diffusion processes in Al2Ca are studied, including sublattice one-step mechanism, 3-jump vacancy cycles and antistructure sublattice mechanism. The associated energy profiles are calculated with climbing image nudged elastic band (CI-NEB) method, then the saddle points and activation barriers during atomic diffusion are further determined. The resulted activation barriers show that both Al and Ca can diffuse mainly mediated by neighbor vacancy on their own sublattice. 3-jump cycle mechanism mediated by VCa may make some contribution to the overall Al diffusion. And antistructure (AS) sublattice mechanism can also play an important role in Ca atomic diffusion owing to the moderate activation barrier.

Defect production in nonlinear quench across a quantum critical point.

PubMed

Sen, Diptiman; Sengupta, K; Mondal, Shreyoshi

2008-07-04

We show that the defect density n, for a slow nonlinear power-law quench with a rate tau(-1) and an exponent alpha>0, which takes the system through a critical point characterized by correlation length and dynamical critical exponents nu and z, scales as n approximately tau(-alphanud/(alphaznu+1)) [n approximately (alphag((alpha-1)/alpha)/tau)(nud/(znu+1))] if the quench takes the system across the critical point at time t=0 [t=t(0) not = 0], where g is a nonuniversal constant and d is the system dimension. These scaling laws constitute the first theoretical results for defect production in nonlinear quenches across quantum critical points and reproduce their well-known counterpart for a linear quench (alpha=1) as a special case. We supplement our results with numerical studies of well-known models and suggest experiments to test our theory.

Stitching h-BN by atomic layer deposition of LiF as a stable interface for lithium metal anode

PubMed Central

Xie, Jin; Liao, Lei; Gong, Yongji; Li, Yanbin; Shi, Feifei; Pei, Allen; Sun, Jie; Zhang, Rufan; Kong, Biao; Subbaraman, Ram; Christensen, Jake; Cui, Yi

2017-01-01

Defects are important features in two-dimensional (2D) materials that have a strong influence on their chemical and physical properties. Through the enhanced chemical reactivity at defect sites (point defects, line defects, etc.), one can selectively functionalize 2D materials via chemical reactions and thereby tune their physical properties. We demonstrate the selective atomic layer deposition of LiF on defect sites of h-BN prepared by chemical vapor deposition. The LiF deposits primarily on the line and point defects of h-BN, thereby creating seams that hold the h-BN crystallites together. The chemically and mechanically stable hybrid LiF/h-BN film successfully suppresses lithium dendrite formation during both the initial electrochemical deposition onto a copper foil and the subsequent cycling. The protected lithium electrodes exhibit good cycling behavior with more than 300 cycles at relatively high coulombic efficiency (>95%) in an additive-free carbonate electrolyte. PMID:29202031

Stitching h-BN by atomic layer deposition of LiF as a stable interface for lithium metal anode

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

Xie, Jin; Liao, Lei; Gong, Yongji

Defects are important features in two-dimensional (2D) materials that have a strong influence on their chemical and physical properties. Through the enhanced chemical reactivity at defect sites (point defects, line defects, etc.), one can selectively functionalize 2D materials via chemical reactions and thereby tune their physical properties. We demonstrate the selective atomic layer deposition of LiF on defect sites of h-BN prepared by chemical vapor deposition. The LiF deposits primarily on the line and point defects of h-BN, thereby creating seams that hold the h-BN crystallites together. The chemically and mechanically stable hybrid LiF/h-BN film successfully suppresses lithium dendrite formationmore » during both the initial electrochemical deposition onto a copper foil and the subsequent cycling. In conclusion, the protected lithium electrodes exhibit good cycling behavior with more than 300 cycles at relatively high coulombic efficiency (>95%) in an additive-free carbonate electrolyte.« less

Stitching h-BN by atomic layer deposition of LiF as a stable interface for lithium metal anode

DOE PAGES

Xie, Jin; Liao, Lei; Gong, Yongji; ...

2017-11-29

Defects are important features in two-dimensional (2D) materials that have a strong influence on their chemical and physical properties. Through the enhanced chemical reactivity at defect sites (point defects, line defects, etc.), one can selectively functionalize 2D materials via chemical reactions and thereby tune their physical properties. We demonstrate the selective atomic layer deposition of LiF on defect sites of h-BN prepared by chemical vapor deposition. The LiF deposits primarily on the line and point defects of h-BN, thereby creating seams that hold the h-BN crystallites together. The chemically and mechanically stable hybrid LiF/h-BN film successfully suppresses lithium dendrite formationmore » during both the initial electrochemical deposition onto a copper foil and the subsequent cycling. In conclusion, the protected lithium electrodes exhibit good cycling behavior with more than 300 cycles at relatively high coulombic efficiency (>95%) in an additive-free carbonate electrolyte.« less

Point defects in thorium nitride: A first-principles study

NASA Astrophysics Data System (ADS)

Pérez Daroca, D.; Llois, A. M.; Mosca, H. O.

2016-11-01

Thorium and its compounds (carbides and nitrides) are being investigated as possible materials to be used as nuclear fuels for Generation-IV reactors. As a first step in the research of these materials under irradiation, we study the formation energies and stability of point defects in thorium nitride by means of first-principles calculations within the framework of density functional theory. We focus on vacancies, interstitials, Frenkel pairs and Schottky defects. We found that N and Th vacancies have almost the same formation energy and that the most energetically favorable defects of all studied in this work are N interstitials. These kind of results for ThN, to the best authors' knowledge, have not been obtained previously, neither experimentally, nor theoretically.

Estimates of point defect production in α-quartz using molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Cowen, Benjamin J.; El-Genk, Mohamed S.

2017-07-01

Molecular dynamics (MD) simulations are performed to investigate the production of point defects in α-quartz by oxygen and silicon primary knock-on atoms (PKAs) of 0.25-2 keV. The Wigner-Seitz (WS) defect analysis is used to identify the produced vacancies, interstitials, and antisites, and the coordination defect analysis is used to identify the under and over-coordinated oxygen and silicon atoms. The defects at the end of the ballistic phase and the residual defects, after annealing, increase with increased PKA energy, and are statistically the same for the oxygen and silicon PKAs. The WS defect analysis results show that the numbers of the oxygen vacancies and interstitials (VO, Oi) at the end of the ballistic phase is the highest, followed closely by those of the silicon vacancies and interstitials (VSi, Sii). The number of the residual oxygen and silicon vacancies and interstitials are statistically the same. In addition, the under-coordinated OI and SiIII, which are the primary defects during the ballistic phase, have high annealing efficiencies (>89%). The over-coordinated defects of OIII and SiV, which are not nearly as abundant in the ballistic phase, have much lower annealing efficiencies (<63%) that decrease with increased PKA energy.

X-Ray Diffraction and Imaging Study of Imperfections of Crystallized Lysozyme with Coherent X-Rays

NASA Technical Reports Server (NTRS)

Hu, Zheng-Wei; Chu, Y. S.; Lai, B.; Cai, Z.; Thomas, B. R.; Chernov, A. A.

2003-01-01

Phase-sensitive x-ray diffraction imaging and high angular-resolution diffraction combined with phase contrast radiographic imaging are employed to characterize defects and perfection of a uniformly grown tetragonal lysozyme crystal in symmetric Laue case. The fill width at half-maximum (FWHM) of a 4 4 0 rocking curve measured from the original crystal is approximately 16.7 arcseconds, and defects, which include point defects, line defects, and microscopic domains, have been clearly observed in the diffraction images of the crystal. The observed line defects carry distinct dislocation features running approximately along the <110> growth front, and they have been found to originate mostly at a central growth area and occasionally at outer growth regions. Individual point defects trapped at a crystal nucleus are resolved in the images of high sensitivity to defects. Slow dehydration has led to the broadening of the 4 4 0 rocking curve by a factor of approximately 2.4. A significant change of the defect structure and configuration with drying has been revealed, which suggests the dehydration induced migration and evolution of dislocations and lattice rearrangements to reduce overall strain energy. The sufficient details of the observed defects shed light upon perfection, nucleation and growth, and properties of protein crystals.

Fast Estimation of Defect Profiles from the Magnetic Flux Leakage Signal Based on a Multi-Power Affine Projection Algorithm

PubMed Central

Han, Wenhua; Shen, Xiaohui; Xu, Jun; Wang, Ping; Tian, Guiyun; Wu, Zhengyang

2014-01-01

Magnetic flux leakage (MFL) inspection is one of the most important and sensitive nondestructive testing approaches. For online MFL inspection of a long-range railway track or oil pipeline, a fast and effective defect profile estimating method based on a multi-power affine projection algorithm (MAPA) is proposed, where the depth of a sampling point is related with not only the MFL signals before it, but also the ones after it, and all of the sampling points related to one point appear as serials or multi-power. Defect profile estimation has two steps: regulating a weight vector in an MAPA filter and estimating a defect profile with the MAPA filter. Both simulation and experimental data are used to test the performance of the proposed method. The results demonstrate that the proposed method exhibits high speed while maintaining the estimated profiles clearly close to the desired ones in a noisy environment, thereby meeting the demand of accurate online inspection. PMID:25192314

Fast estimation of defect profiles from the magnetic flux leakage signal based on a multi-power affine projection algorithm.

PubMed

Han, Wenhua; Shen, Xiaohui; Xu, Jun; Wang, Ping; Tian, Guiyun; Wu, Zhengyang

2014-09-04

Magnetic flux leakage (MFL) inspection is one of the most important and sensitive nondestructive testing approaches. For online MFL inspection of a long-range railway track or oil pipeline, a fast and effective defect profile estimating method based on a multi-power affine projection algorithm (MAPA) is proposed, where the depth of a sampling point is related with not only the MFL signals before it, but also the ones after it, and all of the sampling points related to one point appear as serials or multi-power. Defect profile estimation has two steps: regulating a weight vector in an MAPA filter and estimating a defect profile with the MAPA filter. Both simulation and experimental data are used to test the performance of the proposed method. The results demonstrate that the proposed method exhibits high speed while maintaining the estimated profiles clearly close to the desired ones in a noisy environment, thereby meeting the demand of accurate online inspection.

Influence of point defects on the thermal conductivity in FeSi

NASA Astrophysics Data System (ADS)

Stern, Robin; Wang, Tao; Carrete, Jesús; Mingo, Natalio; Madsen, Georg K. H.

2018-05-01

The unique transport properties of B20 FeSi have been investigated for decades. The progress in theoretical calculations allows the explanation and prediction of more and more of such properties. In this paper we investigate the lattice thermal conductivity of FeSi. Calculation for pristine FeSi severely overestimates the lattice thermal conductivity compared to experiment. We point out that the defect concentration can be considerably larger than indicated by the Hall coefficient. The defect formation energies are calculated and it is found that a substantial amount of iron vacancies can form at thermal equilibrium. These will lead to an increased phonon scattering. To explain the thermal conductivity of FeSi, we consider phonon-phonon, isotope, and phonon-defect scattering to assess possible scattering mechanisms. The calculated thermal conductivities indicate that phonon-defect scattering is important in order to explain the reported experimental values.

Electrically active point defects in Mg implanted n-type GaN grown by metal-organic chemical vapor deposition

NASA Astrophysics Data System (ADS)

Alfieri, G.; Sundaramoorthy, V. K.; Micheletto, R.

2018-05-01

Magnesium (Mg) is the p-type doping of choice for GaN, and selective area doping by ion implantation is a routine technique employed during device processing. While electrically active defects have been thoroughly studied in as-grown GaN, not much is known about defects generated by ion implantation. This is especially true for the case of Mg. In this study, we carried out an electrical characterization investigation of point defects generated by Mg implantation in GaN. We have found at least nine electrically active levels in the 0.2-1.2 eV energy range, below the conduction band. The isochronal annealing behavior of these levels showed that most of them are thermally stable up to 1000 °C. The nature of the detected defects is then discussed in the light of the results found in the literature.

Point defects in hexagonal germanium carbide monolayer: A first-principles calculation

NASA Astrophysics Data System (ADS)

Ersan, Fatih; Gökçe, Aytaç Gürhan; Aktürk, Ethem

2016-12-01

On the basis of first-principles plane-wave calculations, we investigated the electronic and magnetic properties of various point defects including single Ge and C vacancies, Ge + C divacancy, Ge↔C antisites and the Stone-Wales (SW) defects in a GeC monolayer. We found that various periodic vacancy defects in GeC single layer give rise to crucial effects on the electronic and magnetic properties. The band gaps of GeC monolayer vary significantly from 0.308 eV to 1.738 eV due to the presence of antisites and Stone-Wales defects. While nonmagnetic ground state of semiconducting GeC turns into metal by introducing a carbon vacancy, it becomes half-metal by a single Ge vacancy with high magnetization (4 μB) value per supercell. All the vacancy types have zero net magnetic moments, except single Ge vacancy.

Identification of bearing faults using time domain zero-crossings

NASA Astrophysics Data System (ADS)

William, P. E.; Hoffman, M. W.

2011-11-01

In this paper, zero-crossing characteristic features are employed for early detection and identification of single point bearing defects in rotating machinery. As a result of bearing defects, characteristic defect frequencies appear in the machine vibration signal, normally requiring spectral analysis or envelope analysis to identify the defect type. Zero-crossing features are extracted directly from the time domain vibration signal using only the duration between successive zero-crossing intervals and do not require estimation of the rotational frequency. The features are a time domain representation of the composite vibration signature in the spectral domain. Features are normalized by the length of the observation window and classification is performed using a multilayer feedforward neural network. The model was evaluated on vibration data recorded using an accelerometer mounted on an induction motor housing subjected to a number of single point defects with different severity levels.

Breaking the power law: Multiscale simulations of self-ion irradiated tungsten

NASA Astrophysics Data System (ADS)

Jin, Miaomiao; Permann, Cody; Short, Michael P.

2018-06-01

The initial stage of radiation defect creation has often been shown to follow a power law distribution at short time scales, recently so with tungsten, following many self-organizing patterns found in nature. The evolution of this damage, however, is dominated by interactions between defect clusters, as the coalescence of smaller defects into clusters depends on the balance between transport, absorption, and emission to/from existing clusters. The long-time evolution of radiation-induced defects in tungsten is studied with cluster dynamics parameterized with lower length scale simulations, and is shown to deviate from a power law size distribution. The effects of parameters such as dose rate and total dose, as parameters affecting the strength of the driving force for defect evolution, are also analyzed. Excellent agreement is achieved with regards to an experimentally measured defect size distribution at 30 K. This study provides another satisfactory explanation for experimental observations in addition to that of primary radiation damage, which should be reconciled with additional validation data.

Characterization of Defects in Lumber Using Color, Shape, and Density Information

Treesearch

B.H. Bond; D. Earl Kline; Philip A. Araman

1998-01-01

To help guide the development of multi-sensor machine vision systems for defect detection in lumber, a fundamental understanding of wood defects is needed. The purpose of this research was to advance the basic understanding of defects in lumber by describing them in terms of parameters that can be derived from color and x-ray scanning technologies and to demonstrate...

Dimensional control of defect dynamics in perovskite oxide superlattices

NASA Astrophysics Data System (ADS)

Bredeson, Isaac; Zhang, Lipeng; Kent, P. R. C.; Cooper, Valentino R.; Xu, Haixuan

2018-03-01

Point defects play a critical role in the structural, physical, and interfacial properties of perovskite oxide superlattices. However, understanding of the fundamental properties of point defects in superlattices, especially their transport properties, is rather limited. Here, we report predictions of the stability and dynamics of oxygen vacancies in SrTi O3/PbTi O3 oxide superlattices using first-principles calculations in combination with the kinetic Monte Carlo method. By varying the stacking period, i.e., changing of n in n STO /n PTO , we discover a crossover from three-dimensional diffusion to primarily two-dimensional planar diffusion. Such planar diffusion may lead to novel designs of ionic conductors. We show that the dominant vacancy position may vary in the superlattices, depending on the superlattice structure and stacking period, contradicting the common assumption that point defects reside at interfaces. Moreover, we predict a significant increase in room-temperature ionic conductivity for 3STO/3PTO relative to the bulk phases. Considering the variety of cations that can be accommodated in perovskite superlattices and the potential mismatch of spin, charge, and orbitals at the interfaces, this paper identifies a pathway to control defect dynamics for technological applications.

The electrochemistry of carbon steel in simulated concrete pore water in boom clay repository environments

NASA Astrophysics Data System (ADS)

MacDonald, D. D.; Saleh, A.; Lee, S. K.; Azizi, O.; Rosas-Camacho, O.; Al-Marzooqi, A.; Taylor, M.

2011-04-01

The prediction of corrosion damage of canisters to experimentally inaccessible times is vitally important in assessing various concepts for the disposal of High Level Nuclear Waste. Such prediction can only be made using deterministic models, whose predictions are constrained by the time-invariant natural laws. In this paper, we describe the measurement of experimental electrochemical data that will allow the prediction of damage to the carbon steel overpack of the super container in Belgium's proposed Boom Clay repository by using the Point Defect Model (PDM). PDM parameter values are obtained by optimizing the model on experimental, wide-band electrochemical impedance spectroscopy data.

Dynamic mechanical properties of a Ti-based metallic glass matrix composite

NASA Astrophysics Data System (ADS)

Li, Jinshan; Cui, Jing; Qiao, Jichao; Bai, Jie; Kou, Hongchao; Wang, Jun

2015-04-01

Dynamic mechanical behavior of a Ti50Zr20Nb12Cu5Be13 bulk metallic glass composite was investigated using mechanical spectroscopy in both temperature and frequency domains. Storage modulus G' and loss modulus G″ are determined by temperature, and three distinct regions corresponding to different states in the bulk metallic glass composite are characterized. Physical parameters, such as atomic mobility and correlation factor χ, are introduced to analyze dynamic mechanical behavior of the bulk metallic glass composite in the framework of quasi-point defects (QPD) model. The experimental results are in good agreement with the prediction of QPD model.

Dynamic mechanical properties of a Ti-based metallic glass matrix composite

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

Li, Jinshan, E-mail: ljsh@nwpu.edu.cn; Cui, Jing; Bai, Jie

2015-04-21

Dynamic mechanical behavior of a Ti{sub 50}Zr{sub 20}Nb{sub 12}Cu{sub 5}Be{sub 13} bulk metallic glass composite was investigated using mechanical spectroscopy in both temperature and frequency domains. Storage modulus G′ and loss modulus G″ are determined by temperature, and three distinct regions corresponding to different states in the bulk metallic glass composite are characterized. Physical parameters, such as atomic mobility and correlation factor χ, are introduced to analyze dynamic mechanical behavior of the bulk metallic glass composite in the framework of quasi-point defects (QPD) model. The experimental results are in good agreement with the prediction of QPD model.

Numerical-experimental investigation of load paths in DP800 dual phase steel during Nakajima test

NASA Astrophysics Data System (ADS)

Bergs, Thomas; Nick, Matthias; Feuerhack, Andreas; Trauth, Daniel; Klocke, Fritz

2018-05-01

Fuel efficiency requirements demand lightweight construction of vehicle body parts. The usage of advanced high strength steels permits a reduction of sheet thickness while still maintaining the overall strength required for crash safety. However, damage, internal defects (voids, inclusions, micro fractures), microstructural defects (varying grain size distribution, precipitates on grain boundaries, anisotropy) and surface defects (micro fractures, grooves) act as a concentration point for stress and consequently as an initiation point for failure both during deep drawing and in service. Considering damage evolution in the design of car body deep drawing processes allows for a further reduction in material usage and therefore body weight. Preliminary research has shown that a modification of load paths in forming processes can help mitigate the effects of damage on the material. This paper investigates the load paths in Nakajima tests of a DP800 dual phase steel to research damage in deep drawing processes. Investigation is done via a finite element model using experimentally validated material data for a DP800 dual phase steel. Numerical simulation allows for the investigation of load paths with respect to stress states, strain rates and temperature evolution, which cannot be easily observed in physical experiments. Stress triaxiality and the Lode parameter are used to describe the stress states. Their evolution during the Nakajima tests serves as an indicator for damage evolution. The large variety of sheet metal forming specific load paths in Nakajima tests allows a comprehensive evaluation of damage for deep drawing. The results of the numerical simulation conducted in this project and further physical experiments will later be used to calibrate a damage model for simulation of deep drawing processes.

Combining the 3D model generated from point clouds and thermography to identify the defects presented on the facades of a building

NASA Astrophysics Data System (ADS)

Huang, Yishuo; Chiang, Chih-Hung; Hsu, Keng-Tsang

2018-03-01

Defects presented on the facades of a building do have profound impacts on extending the life cycle of the building. How to identify the defects is a crucial issue; destructive and non-destructive methods are usually employed to identify the defects presented on a building. Destructive methods always cause the permanent damages for the examined objects; on the other hand, non-destructive testing (NDT) methods have been widely applied to detect those defects presented on exterior layers of a building. However, NDT methods cannot provide efficient and reliable information for identifying the defects because of the huge examination areas. Infrared thermography is often applied to quantitative energy performance measurements for building envelopes. Defects on the exterior layer of buildings may be caused by several factors: ventilation losses, conduction losses, thermal bridging, defective services, moisture condensation, moisture ingress, and structure defects. Analyzing the collected thermal images can be quite difficult when the spatial variations of surface temperature are small. In this paper the authors employ image segmentation to cluster those pixels with similar surface temperatures such that the processed thermal images can be composed of limited groups. The surface temperature distribution in each segmented group is homogenous. In doing so, the regional boundaries of the segmented regions can be identified and extracted. A terrestrial laser scanner (TLS) is widely used to collect the point clouds of a building, and those point clouds are applied to reconstruct the 3D model of the building. A mapping model is constructed such that the segmented thermal images can be projected onto the 2D image of the specified 3D building. In this paper, the administrative building in Chaoyang University campus is used as an example. The experimental results not only provide the defect information but also offer their corresponding spatial locations in the 3D model.

Analysis of the Defect Structure of B2 Feal Alloys

NASA Technical Reports Server (NTRS)

Bozzolo, Guillermo; Ferrante, John; Noebe, Ronald D.; Amador, Carlos

1995-01-01

The Bozzolo, Ferrante and Smith (BFS) method for alloys is applied to the study of the defect structure of B2 FeAI alloys. First-principles Linear Muffin Tin Orbital calculations are used to determine the input parameters to the BFS method used in this work. The calculations successfully determine the phase field of the B2 structure, as well as the dependence with composition of the lattice parameter. Finally, the method is used to perform 'static' simulations where instead of determining the ground state configuration of the alloy with a certain concentration of vacancies, a large number of candidate ordered structures are studied and compared, in order to determine not only the lowest energy configurations but other possible metastable states as well. The results provide a description of the defect structure consistent with available experimental data. The simplicity of the BFS method also allows for a simple explanation of some of the essential features found in the concentration dependence of the heat of formation, lattice parameter and the defect structure.

Optimization of KOH etching parameters for quantitative defect recognition in n- and p-type doped SiC

NASA Astrophysics Data System (ADS)

Sakwe, S. A.; Müller, R.; Wellmann, P. J.

2006-04-01

We have developed a KOH-based defect etching procedure for silicon carbide (SiC), which comprises in situ temperature measurement and control of melt composition. As benefit for the first time reproducible etching conditions were established (calibration plot, etching rate versus temperature and time); the etching procedure is time independent, i.e. no altering in KOH melt composition takes place, and absolute melt temperature values can be set. The paper describes this advanced KOH etching furnace, including the development of a new temperature sensor resistant to molten KOH. We present updated, absolute KOH etching parameters of n-type SiC and new absolute KOH etching parameters for low and highly p-type doped SiC, which are used for quantitative defect analysis. As best defect etching recipes we found T=530 °C/5 min (activation energy: 16.4 kcal/mol) and T=500 °C/5 min (activation energy: 13.5 kcal/mol) for n-type and p-type SiC, respectively.

Increased Phonon Scattering by Nanograins and Point Defects in Nanostructured Silicon with a Low Concentration of Germanium

NASA Astrophysics Data System (ADS)

Zhu, G. H.; Lee, H.; Lan, Y. C.; Wang, X. W.; Joshi, G.; Wang, D. Z.; Yang, J.; Vashaee, D.; Guilbert, H.; Pillitteri, A.; Dresselhaus, M. S.; Chen, G.; Ren, Z. F.

2009-05-01

The mechanism for phonon scattering by nanostructures and by point defects in nanostructured silicon (Si) and the silicon germanium (Ge) alloy and their thermoelectric properties are investigated. We found that the thermal conductivity is reduced by a factor of 10 in nanostructured Si in comparison with bulk crystalline Si. However, nanosize interfaces are not as effective as point defects in scattering phonons with wavelengths shorter than 1 nm. We further found that a 5at.% Ge replacing Si is very efficient in scattering phonons shorter than 1 nm, resulting in a further thermal conductivity reduction by a factor of 2, thereby leading to a thermoelectric figure of merit 0.95 for Si95Ge5, similar to that of large grained Si80Ge20 alloys.

Cavity Solitons in Vertical Cavity Surface Emitting Lasers and their Applications

NASA Astrophysics Data System (ADS)

Giudici, Massimo; Pedaci, Francesco; Caboche, Emilie; Genevet, Patrice; Barland, Stephane; Tredicce, Jorge; Tissoni, Giovanna; Lugiato, Luigi

Cavity solitons (CS) are single peak localized structures which form over a homogeneous background in the section of broad-area non linear resonator driven by a coherent holding beam. They can be switched on and off by shining a writing/ erasing local laser pulse into the optical cavity. Moreover, when a phase or amplitude gradient is introduced in the holding beam, CS are set in motion along the gradient with a speed that depends on gradient strength. The ability to address CS and to control their location as well as their motion makes them interesting for alloptical processing units. In this chapter we report on several functionalities of CS that have been experimentally implemented in a Vertical Cavity Surface Emitting Laser (VCSEL) biased below threshold. We show that CS positions in the transverse section of the resonator can be reconfigured according to a phase landscape introduced in the holding beam. CS drifting propelled by a phase gradient in the holding beam can be used for realizing an all-optical delay line. Information bits are written in form of CS at a point of the device and a time delayed version of the written information can be read elsewhere along the gradient direction. CS existence and functionalities are deeply affected by presence of device defects generated during the fabrication process and randomly distributed through the device section. The sensitivity of CS to parameters gradients can be used to probe these defects, otherwise not detectable, and mapping their positions. Finally, a periodic flow of moving CS can be obtained by the interplay between a device defect and an external parameter gradient. This suggests the possibility of engineering a CS source directly onto the device.

Gamma-rays and heat-treatment conversions of point defects in massive rose quartz from the Borborema Pegmatite Province, Northeast Brazil

NASA Astrophysics Data System (ADS)

Guzzo, Pedro L.; Barreto, Sandra B.; Miranda, Milena R.; Gonzaga, Raysa S. G.; Casals, Sandra A.

2017-11-01

An extensive characterization of trace elements and point defects in rose quartz from the Borborema Pegmatite Province (BPP) in the northeast of Brazil was carried out by complementary spectroscopic methods. The aim here was to document the change in the configuration of point defects into the quartz lattice induced by heat-treatment and ionizing radiation. The samples were extracted from the core of two granitic rare element (REL) pegmatites, Taboa (Carnaúba dos Dantas, RN) and Alto do Feio (Pedra Lavrada, PB). The contents of Al, P, Ti, Ni, Fe, Ge, Li, Be, B and K were measured by laser-ablation inductively coupled plasma mass spectrometry (LA-ICP-MS). Polished plates were heat-treated at 500 and 1000 °C and then irradiated with 50 kGy of γ rays. Point defects were characterized by optical (UV-Vis), infrared (IR), and electron paramagnetic resonance (EPR) spectroscopies. In the as-received condition, [AlO4/H]0 centers, Li- and B-dependent OH defects were observed. Point defects related to Al and Li species were significantly affected by heat-treatment at 1000 °C and/or γ radiation. Paramagnetic centers such as [AlO4]0, [GeO4/Li]0, [TiO4/Li]0 and [O2 3-/Li]0 were created by the diffusion of Li+ ions from their original diamagnetic centers related to substitutional Al3+ and OH-species. The smoky color developed after irradiation and the signal intensities of the paramagnetic centers were independent from the original rose color grade. The samples from the Taboa (TB) pegmatite showed the highest concentration of Al, Ti, Fe and Li elements as well as the highest signal intensities for [AlO4]0, [AlO4/H]0, [GeO4/Li]0 and [TiO4/Li]0 centers. Although TB also showed the higher concentration of B element, the intensity of the 3597 cm-1 IR band related to [BO4/H]0 centers was higher for Alto do Feio (AF) samples. This result suggests that the uptake of B into the quartz core of each pegmatite took place through different mechanisms. It was concluded that the change in the point defect configuration was essentially governed by the motion of Li species whose incorporation into the quartz lattice is closely related to Al concentration.

Chondral defect repair after the microfracture procedure: a nonhuman primate model.

PubMed

Gill, Thomas J; McCulloch, Patrick C; Glasson, Sonya S; Blanchet, Tracey; Morris, Elizabeth A

2005-05-01

The extent and time course of chondral defect healing after microfracture in humans are not well described. Although most physicians recommend a period of activity and weightbearing restriction to protect the healing cartilage, there are limited data on which to base decisions regarding the duration of such restrictions. Evaluation of the status of chondral defect repair at different time points after microfracture in a primate model may provide a rationale for postoperative activity recommendations. Descriptive laboratory study. Full-thickness chondral defects created on the femoral condyles and trochlea of 12 cynomolgus macaques were treated with microfracture and evaluated by gross and histologic examination at 6 and 12 weeks. At 6 weeks, there was limited chondral repair and ongoing resorption of subchondral bone. By 12 weeks, the defects were completely filled and showed more mature cartilage and bone repair. In the primate animal model, significant improvements in the extent and quality of cartilage repair were observed from the 6- to 12-week time points after microfracture. The poor status of the defect repair at 6 weeks and the ongoing healing observed from the 6- to 12-week time points may indicate that the repair is vulnerable during this initial postoperative period. Assuming the goal of postoperative weightbearing and activity restriction in patients after microfracture is to protect immature repair tissue, this study lends support to extending such recommendations longer than 6 weeks.

Electron-nuclear coherent spin oscillations probed by spin-dependent recombination

NASA Astrophysics Data System (ADS)

Azaizia, S.; Carrère, H.; Sandoval-Santana, J. C.; Ibarra-Sierra, V. G.; Kalevich, V. K.; Ivchenko, E. L.; Bakaleinikov, L. A.; Marie, X.; Amand, T.; Kunold, A.; Balocchi, A.

2018-04-01

We demonstrate the triggering and detection of coherent electron-nuclear spin oscillations related to the hyperfine interaction in Ga deep paramagnetic centers in GaAsN by band-to-band photoluminescence without an external magnetic field. In contrast to other point defects such as Cr4 + in SiC, Ce3 + in yttrium aluminum garnet crystals, nitrogen-vacancy centers in diamond, and P atoms in silicon, the bound-electron spin in Ga centers is not directly coupled to the electromagnetic field via the spin-orbit interaction. However, this apparent drawback can be turned into an advantage by exploiting the spin-selective capture of conduction band electrons to the Ga centers. On the basis of a pump-probe photoluminescence experiment we measure directly in the temporal domain the hyperfine constant of an electron coupled to a gallium defect in GaAsN by tracing the dynamical behavior of the conduction electron spin-dependent recombination to the defect site. The hyperfine constants and the relative abundance of the nuclei isotopes involved can be determined without the need of an electron spin resonance technique and in the absence of any magnetic field. Information on the nuclear and electron spin relaxation damping parameters can also be estimated from the oscillation amplitude decay and the long-time-delay behavior.

Gauge turbulence, topological defect dynamics, and condensation in Higgs models

DOE PAGES

Gasenzer, Thomas; McLerran, Larry; Pawlowski, Jan M.; ...

2014-07-28

The real-time dynamics of topological defects and turbulent configurations of gauge fields for electric and magnetic confinement are studied numerically within a 2+1D Abelian Higgs model. It is shown that confinement is appearing in such systems equilibrating after a strong initial quench such as the overpopulation of the infrared modes. While the final equilibrium state does not support confinement, metastable vortex defect configurations appearing in the gauge field are found to be closely related to the appearance of physically observable confined electric and magnetic charges. These phenomena are seen to be intimately related to the approach of a non-thermal fixedmore » point of the far-from-equilibrium dynamical evolution, signaled by universal scaling in the gauge-invariant correlation function of the Higgs field. Even when the parameters of the Higgs action do not support condensate formation in the vacuum, during this approach, transient Higgs condensation is observed. We discuss implications of these results for the far-from-equilibrium dynamics of Yang–Mills fields and potential mechanisms of how confinement and condensation in non-Abelian gauge fields can be understood in terms of the dynamics of Higgs models. These suggest that there is an interesting new class of dynamics of strong coherent turbulent gauge fields with condensates.« less

Exploiting dimensionality and defect mitigation to create tunable microwave dielectrics

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

Lee, Che-Hui; Orloff, Nathan; Birol, Turan

2013-01-01

The miniaturization and integration of frequency-agile microwave circuits tunable filters, resonators, phase shifters and more with microelectronics offers tantalizing device possibilities, yet requires thin films whose dielectric constant at GHz frequencies can be tuned by applying a quasi-static electric field . Appropriate systems, e.g., BaxSr1 xTiO3, have a paraelectric-to-ferroelectric transition just below ambient temperature, providing high tunability1 . Unfortunately such films suffer significant losses arising from defects. Recognizing that progress is stymied by dielectric loss, we start with a system with exceptionally low loss Srn+1TinO3n+1 phases , where (SrO)2 crystallographic shear , planes provide an alternative to point defect formationmore » for accommodating non-stoichiometry , . Here, we report the experimental realization of a highly tunable ground state arising from the emergence of a local ferroelectric instability in biaxially strained Srn+1TinO3n+1 phases with n 3 at frequencies up to 120 GHz. In contrast to traditional methods of modifying ferroelectrics doping or strain in this rather unique system increasing the separation between the (SrO)2 planes bolsters the local ferroelectric instability. This new control parameter, n, can be exploited to achieve a figure of merit at room temperature that rivals all known tunable microwave dielectrics.« less

Photoluminescence as a tool for characterizing point defects in semiconductors

NASA Astrophysics Data System (ADS)

Reshchikov, Michael

2012-02-01

Photoluminescence is one of the most powerful tools used to study optically-active point defects in semiconductors, especially in wide-bandgap materials. Gallium nitride (GaN) and zinc oxide (ZnO) have attracted considerable attention in the last two decades due to their prospects in optoelectronics applications, including blue and ultraviolet light-emitting devices. However, in spite of many years of extensive studies and a great number of publications on photoluminescence from GaN and ZnO, only a few defect-related luminescence bands are reliably identified. Among them are the Zn-related blue band in GaN, Cu-related green band and Li-related orange band in ZnO. Numerous suggestions for the identification of other luminescence bands, such as the yellow band in GaN, or green and yellow bands in ZnO, do not stand up under scrutiny. In these conditions, it is important to classify the defect-related luminescence bands and find their unique characteristics. In this presentation, we will review the origin of the major luminescence bands in GaN and ZnO. Through simulations of the temperature and excitation intensity dependences of photoluminescence and by employing phenomenological models we are able to obtain important characteristics of point defects such as carrier capture cross-sections for defects, concentrations of defects, and their charge states. These models are also used to find the absolute internal quantum efficiency of photoluminescence and obtain information about nonradiative defects. Results from photoluminescence measurements will be compared with results of the first-principle calculations, as well as with the experimental data obtained by other techniques such as positron annihilation spectroscopy, deep-level transient spectroscopy, and secondary ion mass spectrometry.

The evolution of interaction between grain boundary and irradiation-induced point defects: Symmetric tilt GB in tungsten

NASA Astrophysics Data System (ADS)

Li, Hong; Qin, Yuan; Yang, Yingying; Yao, Man; Wang, Xudong; Xu, Haixuan; Phillpot, Simon R.

2018-03-01

Molecular dynamics method is used and scheme of calculational tests is designed. The atomic evolution view of the interaction between grain boundary (GB) and irradiation-induced point defects is given in six symmetric tilt GB structures of bcc tungsten with the energy of the primary knock-on atom (PKA) EPKA of 3 and 5 keV and the simulated temperature of 300 K. During the collision cascade with GB structure there are synergistic mechanisms to reduce the number of point defects: one is vacancies recombine with interstitials, and another is interstitials diffuse towards the GB with vacancies almost not move. The larger the ratio of the peak defect zone of the cascades overlaps with the GB region, the statistically relative smaller the number of surviving point defects in the grain interior (GI); and when the two almost do not overlap, vacancy-intensive area generally exists nearby GBs, and has a tendency to move toward GB with the increase of EPKA. In contrast, the distribution of interstitials is relatively uniform nearby GBs and is affected by the EPKA far less than the vacancy. The GB has a bias-absorption effect on the interstitials compared with vacancies. It shows that the number of surviving vacancies statistically has increasing trend with the increase of the distance between PKA and GB. While the number of surviving interstitials does not change much, and is less than the number of interstitials in the single crystal at the same conditions. The number of surviving vacancies in the GI is always larger than that of interstitials. The GB local extension after irradiation is observed for which the interstitials absorbed by the GB may be responsible. The designed scheme of calculational tests in the paper is completely applicable to the investigation of the interaction between other types of GBs and irradiation-induced point defects.

Core-level photoabsorption study of defects and metastable bonding configurations in boron nitride

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

Jimenez, I.; Jankowski, A.F.; Terminello, L.J.

1997-04-01

Boron nitride is an interesting material for technological applications and for fundamental solid state physics investigations. It is a compound isoelectronic with carbon and, like carbon can possess sp{sup 2} and sp{sup 3} bonded phases resembling graphite and diamond. BN crystallizes in the sp{sup 2}-bonded hexagonal (h-BN), rhombohedral (r-BN) and turbostratic phases, and in the sp{sup 3}-bonded cubic (c-BN) and wurtzite (w-BN) phases. A new family of materials is obtained when replacing C-C pairs in graphite with isoelectronic B-N pairs, resulting in C{sub 2}BN compounds. Regarding other boron compounds, BN is exceptional in the sense that it has standard two-centermore » bonds with conventional coordination numbers, while other boron compounds (e.g. B{sub 4}C) are based on the boron icosahedron unit with three-center bonds and high coordination numbers. The existence of several allotropic forms and fullerene-like structures for BN suggests a rich variety of local bonding and poses the questions of how this affects the local electronic structure and how the material accommodates the stress induced in the transition regions between different phases. One would expect point defects to play a crucial role in stress accommodation, but these must also have a strong influence in the electronic structure, since the B-N bond is polar and a point defect will thus be a charged structure. The study of point defects in relationship to the electronic structure is of fundamental interest in these materials. Recently, the authors have shown that Near-Edge X-ray Absorption Fine Structure (NEXAFS) is sensitive to point defects in h-BN, and to the formation of metastable phases even in amorphous materials. This is significant since other phase identification techniques like vibrational spectroscopies or x-ray diffraction yield ambiguous results for nanocrystalline and amorphous samples. Serendipitously, NEXAFS also combines chemical selectivity with point defect sensitivity.« less

Application of microdynamics and lattice mechanics to problems in plastic flow and fracture. Final report, 1 April 1973--31 March 1978

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

Bilello, J C; Liu, J M

Progress in an investigation of the application of microdynamics and lattice mechanics to the problems in plastic flow and fracture is described. The research program consisted of both theoretical formulations and experimental measurements of a number of intrinsic material parameters in bcc metals and alloys including surface energy, phonon-dispersion curves for dislocated solids, dislocation-point defect interaction energy, slip initiation and microplastic flow behavior. The study has resulted in an improved understanding in the relationship among the experimentally determined fracture surface energy, the intrinsic cohesive energy between atomic planes, and the plastic deformation associated with the initial stages of crack propagation.more » The values of intrinsic surface energy of tungsten, molybdenum, niobium and niobium-molybdenum alloys, deduced from the measurements, serve as a starting point from which fracture toughness of these materials in engineering service may be intelligently discussed.« less

Point Defects in Oxides: Tailoring Materials Through Defect Engineering

NASA Astrophysics Data System (ADS)

Tuller, Harry L.; Bishop, Sean R.

2011-08-01

Optimization of electrical, optical, mechanical, and other properties of many advanced, functional materials today relies on precise control of point defects. This article illustrates the progress that has been made in elucidating the often complex equilibria exhibited by many materials by examining two recently well-characterized model systems, TlBr for radiation detection and PrxCe1-xO2-δ, of potential interest in solid-oxide fuel cells. The interplay between material composition, electrical conductivity, and mechanical properties (electrochemomechanics) is discussed, and implications in these relations, for example, enhancing electrical properties through large mechanical strains, are described. The impact of space charge and strain fields at interfaces, particularly important in nanostructure materials, is also emphasized. Key experimental techniques useful in characterizing bulk and surface defects are summarized and reviewed.

Corrosion of pure aluminium and aluminium alloy: a comparative study using a slow positron beam

NASA Astrophysics Data System (ADS)

Wu, Y. C.; Li, P. H.; Xue, X. D.; Wang, S. J.; Kallis, A.; Coleman, P. G.; Zhai, T.

2011-01-01

Corrosion-related defects in pure Al and AA 2037 Al alloy have been investigated by positron beam-based Doppler broadening energy spectroscopy. Defect profiles have been analyzed by measuring the S parameter as a function of incident positron energy up to 30 keV. When pure Al samples are immersed in 1M NaOH for various times, a significant increase in the S parameter near the surface is observed. This implies that the corrosion process involves the creation of defects and nanometer voids. In contrast, a significant decrease in the S parameter is observed after the corrosion of water-quenched Al alloy by the same method, which is interpreted as being a result of Cu enrichment near the metal-oxide interface layer.

Tunneling of heat: Beyond linear response regime

NASA Astrophysics Data System (ADS)

Walczak, Kamil; Saroka, David

2018-02-01

We examine nanoscale processes of heat (energy) transfer as carried by electrons tunneling via potential barriers and molecular interconnects between two heat reservoirs (thermal baths). For that purpose, we use Landauer-type formulas to calculate thermal conductance and quadratic correction to heat flux flowing via quantum systems. As an input, we implement analytical expressions for transmission functions related to simple potential barriers and atomic bridges. Our results are discussed with respect to energy of tunneling electrons, temperature, the presence of resonant states, and specific parameters characterizing potential barriers as well as heat carriers. The simplicity of semi-analytical models developed by us allows to fit experimental data and extract crucial information about the values of model parameters. Further investigations are expected for more realistic transmission functions, while time-dependent aspects of nanoscale heat transfer may be addressed by using the concept of wave packets scattered on potential barriers and point-like defects within regular (periodic) nanostructures.

Analysis of neutron spectrum effects on primary damage in tritium breeding blankets

NASA Astrophysics Data System (ADS)

Choi, Yong Hee; Joo, Han Gyu

2012-07-01

The effect of neutron spectrum on primary damages in a structural material of a tritium breeding blanket is investigated with a newly established recoil spectrum estimation system. First, a recoil spectrum generation code is developed to obtain the energy spectrum of primary knock-on atoms (PKAs) for a given neutron spectrum utilizing the latest ENDF/B data. Secondly, a method for approximating the high energy tail of the recoil spectrum is introduced to avoid expensive molecular dynamics calculations for high energy PKAs using the concept of recoil energy of the secondary knock-on atoms originated by the INtegration of CAScades (INCAS) model. Thirdly, the modified spectrum is combined with a set of molecular dynamics calculation results to estimate the primary damage parameters such as the number of surviving point defects. Finally, the neutron spectrum is varied by changing the material of the spectral shifter and the result in primary damage parameters is examined.

Clinical, hormonal, ovarian, and genetic aspects of 46,XX patients with congenital adrenal hyperplasia due to CYP17A1 defects.

PubMed

Carvalho, Luciane Carneiro de; Brito, Vinicius Nahime; Martin, Regina Matsunaga; Zamboni, Aline Machado; Gomes, Larissa Garcia; Inácio, Marlene; Mermejo, Livia Mara; Coeli-Lacchini, Fernanda; Teixeira, Virginia Ribeiro; Gonçalves, Fabrícia Torres; Carrilho, Alexandre José Faria; Del Toro Camargo, Kenny Yelena; Finkielstain, Gabriela Paula; Taboada, Giselle Fernandes; Frade Costa, Elaine Maria; Domenice, Sorahia; Mendonca, Berenice Bilharinho

2016-06-01

To perform a clinical, biochemical, and molecular evaluation of patients with CYP17A1 defects, including ovarian imaging. Retrospective study. Tertiary care center. Sixteen patients with congenital adrenal hyperplasia due to CYP17A1 defects with a median chronological age of 20 years and belonging to 10 unrelated families. None. Clinical and biochemical parameters, molecular diagnosis, ovarian imaging, and therapeutic management. Seventy-one percent of patients presented with primary amenorrhea, 50% had no breast development, and pubic hair was absent or sparse in all patients; 88% had high blood pressure at diagnosis. Basal LH and P levels were high, and androgen levels were low in all patients. Ultrasound revealed ovarian enlargement in 68.7% and ovarian macrocysts in 62.5% of patients before treatment; three patients had a previous surgical correction of ovarian torsion or rupture. Molecular analysis revealed inactivating CYP17A1 mutations in all patients. The most prevalent mutation was p.W406R, and one patient bore a novel p.G478S/p.I223Nfs*10 compound heterozygous mutation. Treatment with dexamethasone, estrogen, and P resulted in reduction of ovarian volume. Amenorrhea, absent/sparse pubic hair, hypertension, and ovarian macrocysts, whichincrease the risk of ovarian torsion, are important elements in the diagnosis of 46,XX patients with CYP17A1 defects. High basal P levels in patients with hypergonadotropic hypogonadism point to the diagnosis of CYP17A1 defects. Fertility can be achieved in these patients with novel reproductive techniques. Copyright © 2016 American Society for Reproductive Medicine. Published by Elsevier Inc. All rights reserved.

Point defects in ZnO: an approach from first principles

PubMed Central

Oba, Fumiyasu; Choi, Minseok; Togo, Atsushi; Tanaka, Isao

2011-01-01

Recent first-principles studies of point defects in ZnO are reviewed with a focus on native defects. Key properties of defects, such as formation energies, donor and acceptor levels, optical transition energies, migration energies and atomic and electronic structure, have been evaluated using various approaches including the local density approximation (LDA) and generalized gradient approximation (GGA) to DFT, LDA+U/GGA+U, hybrid Hartree–Fock density functionals, sX and GW approximation. Results significantly depend on the approximation to exchange correlation, the simulation models for defects and the post-processes to correct shortcomings of the approximation and models. The choice of a proper approach is, therefore, crucial for reliable theoretical predictions. First-principles studies have provided an insight into the energetics and atomic and electronic structures of native point defects and impurities and defect-induced properties of ZnO. Native defects that are relevant to the n-type conductivity and the non-stoichiometry toward the O-deficient side in reduced ZnO have been debated. It is suggested that the O vacancy is responsible for the non-stoichiometry because of its low formation energy under O-poor chemical potential conditions. However, the O vacancy is a very deep donor and cannot be a major source of carrier electrons. The Zn interstitial and anti-site are shallow donors, but these defects are unlikely to form at a high concentration in n-type ZnO under thermal equilibrium. Therefore, the n-type conductivity is attributed to other sources such as residual impurities including H impurities with several atomic configurations, a metastable shallow donor state of the O vacancy, and defect complexes involving the Zn interstitial. Among the native acceptor-type defects, the Zn vacancy is dominant. It is a deep acceptor and cannot produce a high concentration of holes. The O interstitial and anti-site are high in formation energy and/or are electrically inactive and, hence, are unlikely to play essential roles in electrical properties. Overall defect energetics suggests a preference for the native donor-type defects over acceptor-type defects in ZnO. The O vacancy, Zn interstitial and Zn anti-site have very low formation energies when the Fermi level is low. Therefore, these defects are expected to be sources of a strong hole compensation in p-type ZnO. For the n-type doping, the compensation of carrier electrons by the native acceptor-type defects can be mostly suppressed when O-poor chemical potential conditions, i.e. low O partial pressure conditions, are chosen during crystal growth and/or doping. PMID:27877390

Defect interactions with stepped CeO₂/SrTiO₃ interfaces: implications for radiation damage evolution and fast ion conduction.

PubMed

Dholabhai, Pratik P; Aguiar, Jeffery A; Misra, Amit; Uberuaga, Blas P

2014-05-21

Due to reduced dimensions and increased interfacial content, nanocomposite oxides offer improved functionalities in a wide variety of advanced technological applications, including their potential use as radiation tolerant materials. To better understand the role of interface structures in influencing the radiation damage tolerance of oxides, we have conducted atomistic calculations to elucidate the behavior of radiation-induced point defects (vacancies and interstitials) at interface steps in a model CeO2/SrTiO3 system. We find that atomic-scale steps at the interface have substantial influence on the defect behavior, which ultimately dictate the material performance in hostile irradiation environments. Distinctive steps react dissimilarly to cation and anion defects, effectively becoming biased sinks for different types of defects. Steps also attract cation interstitials, leaving behind an excess of immobile vacancies. Further, defects introduce significant structural and chemical distortions primarily at the steps. These two factors are plausible origins for the enhanced amorphization at steps seen in our recent experiments. The present work indicates that comprehensive examination of the interaction of radiation-induced point defects with the atomic-scale topology and defect structure of heterointerfaces is essential to evaluate the radiation tolerance of nanocomposites. Finally, our results have implications for other applications, such as fast ion conduction.

Phonon-defect scattering and thermal transport in semiconductors: developing guiding principles

NASA Astrophysics Data System (ADS)

Polanco, Carlos; Lindsay, Lucas

First principles calculations of thermal conductivity have shown remarkable agreement with measurements for high-quality crystals. Nevertheless, most materials contain defects that provide significant extrinsic resistance and lower the conductivity from that of a perfect sample. This effect is usually accounted for with simplified analytical models that neglect the atomistic details of the defect and the exact dynamical properties of the system, which limits prediction capabilities. Recently, a method based on Greens functions was developed to calculate the phonon-defect scattering rates from first principles. This method has shown the important role of point defects in determining thermal transport in diamond and boron arsenide, two competitors for the highest bulk thermal conductivity. Here, we study the role of point defects on other relatively high thermal conductivity semiconductors, e.g., BN, BeSe, SiC, GaN and Si. We compare their first principles defect-phonon scattering rates and effects on transport properties with those from simplified models and explore common principles that determine these. Efforts will focus on basic vibrational properties that vary from system to system, such as density of states, interatomic force constants and defect deformation. Research supported by the U.S. Department of Energy, Basic Energy Sciences, Materials Sciences and Engineering Division.

Point-Defect Nature of the Ultraviolet Absorption Band in AlN

NASA Astrophysics Data System (ADS)

Alden, D.; Harris, J. S.; Bryan, Z.; Baker, J. N.; Reddy, P.; Mita, S.; Callsen, G.; Hoffmann, A.; Irving, D. L.; Collazo, R.; Sitar, Z.

2018-05-01

We present an approach where point defects and defect complexes are identified using power-dependent photoluminescence excitation spectroscopy, impurity data from SIMS, and density-functional-theory (DFT)-based calculations accounting for the total charge balance in the crystal. Employing the capabilities of such an experimental computational approach, in this work, the ultraviolet-C absorption band at 4.7 eV, as well as the 2.7- and 3.9-eV luminescence bands in AlN single crystals grown via physical vapor transport (PVT) are studied in detail. Photoluminescence excitation spectroscopy measurements demonstrate the relationship between the defect luminescent bands centered at 3.9 and 2.7 eV to the commonly observed absorption band centered at 4.7 eV. Accordingly, the thermodynamic transition energy for the absorption band at 4.7 eV and the luminescence band at 3.9 eV is estimated at 4.2 eV, in agreement with the thermodynamic transition energy for the CN- point defect. Finally, the 2.7-eV PL band is the result of a donor-acceptor pair transition between the VN and CN point defects since nitrogen vacancies are predicted to be present in the crystal in concentrations similar to carbon-employing charge-balance-constrained DFT calculations. Power-dependent photoluminescence measurements reveal the presence of the deep donor state with a thermodynamic transition energy of 5.0 eV, which we hypothesize to be nitrogen vacancies in agreement with predictions based on theory. The charge state, concentration, and type of impurities in the crystal are calculated considering a fixed amount of impurities and using a DFT-based defect solver, which considers their respective formation energies and the total charge balance in the crystal. The presented results show that nitrogen vacancies are the most likely candidate for the deep donor state involved in the donor-acceptor pair transition with peak emission at 2.7 eV for the conditions relevant to PVT growth.

Point Defects and Grain Boundaries in Rotationally Commensurate MoS 2 on Epitaxial Graphene

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

Liu, Xiaolong; Balla, Itamar; Bergeron, Hadallia

2016-03-28

With reduced degrees of freedom, structural defects are expected to play a greater role in two-dimensional materials in comparison to their bulk counterparts. In particular, mechanical strength, electronic properties, and chemical reactivity are strongly affected by crystal imperfections in the atomically thin limit. Here, ultrahigh vacuum (UHV) scanning tunneling microscopy (STM) and spectroscopy (STS) are employed to interrogate point and line defects in monolayer MoS2 grown on epitaxial graphene (EG) at the atomic scale. Five types of point defects are observed with the majority species showing apparent structures that are consistent with vacancy and interstitial models. The total defect densitymore » is observed to be lower than MoS2 grown on other substrates and is likely attributed to the van der Waals epitaxy of MoS2 on EG. Grain boundaries (GBs) with 30° and 60° tilt angles resulting from the rotational commensurability of MoS2 on EG are more easily resolved by STM than atomic force microscopy at similar scales due to the enhanced contrast from their distinct electronic states. For example, band gap reduction to ~0.8 and ~0.5 eV is observed with STS for 30° and 60° GBs, respectively. In addition, atomic resolution STM images of these GBs are found to agree well with proposed structure models. This work offers quantitative insight into the structure and properties of common defects in MoS2 and suggests pathways for tailoring the performance of MoS2/graphene heterostructures via defect engineering.« less

More on boundary holographic Witten diagrams

NASA Astrophysics Data System (ADS)

Sato, Yoshiki

2018-01-01

In this paper we discuss geodesic Witten diagrams in general holographic conformal field theories with boundary or defect. In boundary or defect conformal field theory, two-point functions are nontrivial and can be decomposed into conformal blocks in two distinct ways; ambient channel decomposition and boundary channel decomposition. In our previous work [A. Karch and Y. Sato, J. High Energy Phys. 09 (2017) 121., 10.1007/JHEP09(2017)121] we only consider two-point functions of same operators. We generalize our previous work to a situation where operators in two-point functions are different. We obtain two distinct decomposition for two-point functions of different operators.

Exceptional gettering response of epitaxially grown kerfless silicon

DOE PAGES

Powell, D. M.; Markevich, V. P.; Hofstetter, J.; ...

2016-02-08

The bulk minority-carrier lifetime in p- and n-type kerfless epitaxial (epi) crystalline silicon wafers is shown to increase >500 during phosphorus gettering. We employ kinetic defect simulations and microstructural characterization techniques to elucidate the root cause of this exceptional gettering response. Simulations and deep-level transient spectroscopy (DLTS) indicate that a high concentra- tion of point defects (likely Pt) is “locked in” during fast (60 C/min) cooling during epi wafer growth. The fine dispersion of moderately fast-diffusing recombination-active point defects limits as-grown lifetime but can also be removed during gettering, confirmed by DLTS measurements. Synchrotron-based X-ray fluorescence microscopy indicates metal agglomeratesmore » at structural defects, yet the structural defect density is sufficiently low to enable high lifetimes. Consequently, after phosphorus diffusion gettering, epi silicon exhibits a higher lifetime than materials with similar bulk impurity contents but higher densities of structural defects, including multicrystalline ingot and ribbon silicon materials. As a result, device simulations suggest a solar-cell efficiency potential of this material >23%.« less

First-principles investigation of the structural characteristics of LiMO2 cathode materials for lithium secondary batteries

NASA Astrophysics Data System (ADS)

Kim, Yongseon

2015-11-01

The structural features related to the defects of LiMO2 (M = Ni, Co, Mn) cathode materials for lithium secondary batteries were investigated by a simulation of phase diagrams based on first-principle calculations. Crystal models with various types of point defects were designed and dealt with as independent phases, which enabled an examination of the thermodynamic stability of the defects. A perfect phase without defects appeared to be the most stable for LiCoO2, whereas the formation of Li vacancies, O vacancies, and antisites between Li and Ni was thermodynamically unavoidable for LiNiO2. The introduction of both Co and Mn in LiNiO2 was effective in reducing the formation of point defects, but increasing the relative amount of Mn was undesirable because the antisite defect remained stable with Mn doping. The simulation showed good agreement with the experimental data and previous reports. Therefore, the method and the results of this study are expected to be useful for examining the synthesis, structure and related properties of layer-structured cathode materials.

Lattice constant in nonstoichiometric uranium dioxide from first principles

NASA Astrophysics Data System (ADS)

Bruneval, Fabien; Freyss, Michel; Crocombette, Jean-Paul

2018-02-01

Nonstoichiometric uranium dioxide experiences a shrinkage of its lattice constant with increasing oxygen content, in both the hypostoichiometric and the hyperstoichiometric regimes. Based on first-principles calculations within the density functional theory (DFT)+U approximation, we have developed a point defect model that accounts for the volume of relaxation of the most significant intrinsic defects of UO2. Our point defect model takes special care of the treatment of the charged defects in the equilibration of the model and in the determination of reliable defect volumes of formation. In the hypostoichiometric regime, the oxygen vacancies are dominant and explain the lattice constant variation with their surprisingly positive volume of relaxation. In the hyperstoichiometric regime, the uranium vacancies are predicted to be the dominating defect,in contradiction with experimental observations. However, disregarding uranium vacancies allows us to recover a good match for the lattice-constant variation as a function of stoichiometry. This can be considered a clue that the uranium vacancies are indeed absent in UO2 +x, possibly due to the very slow diffusion of uranium.

Raman spectroscopic studies of defect structures and phase transition in hyper-stoichiometric UO(2+x).

PubMed

He, Heming; Shoesmith, David

2010-07-28

A method to determine the defect structures in hyper-stoichiometric UO(2+x) using a combination of XRD and Raman spectroscopy has been developed. A sequence of phase transitions, from cubic to tetragonal symmetry, occurs with increasing degree of non-stoichiometry. This sequence proceeds from a cubic phase through an intermediate t''-type tetragonal (axial ratio c/a = 1) phase to a final t-type tetragonal (c/a not = 1) phase. Four distinct structural defect regions can be identified in the stoichiometry range, UO(2) to U(3)O(7): (i) a random point defect structure (x (in UO(2+x)) < or = 0.05); (ii) a non-stoichiometry region (0.05 < or = x < or = 0.15) over which point defects are gradually eliminated and replaced by the Willis 2:2:2 cluster; (iii) a mixture of Willis and cuboctahedral clusters (0.15 < or = x < or = 0.23); (iv) the cuboctahedral cluster (x > or = 0.23). The geometry and steric arrangement of these defects is primarily determined by the concentration of the excess-oxygen interstitials.

Impact of defects on the electrical transport, optical properties and failure mechanisms of GaN nanowires.

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

Armstrong, Andrew M.; Aubry, Sylvie; Shaner, Eric Arthur

2010-09-01

We present the results of a three year LDRD project that focused on understanding the impact of defects on the electrical, optical and thermal properties of GaN-based nanowires (NWs). We describe the development and application of a host of experimental techniques to quantify and understand the physics of defects and thermal transport in GaN NWs. We also present the development of analytical models and computational studies of thermal conductivity in GaN NWs. Finally, we present an atomistic model for GaN NW electrical breakdown supported with experimental evidence. GaN-based nanowires are attractive for applications requiring compact, high-current density devices such asmore » ultraviolet laser arrays. Understanding GaN nanowire failure at high-current density is crucial to developing nanowire (NW) devices. Nanowire device failure is likely more complex than thin film due to the prominence of surface effects and enhanced interaction among point defects. Understanding the impact of surfaces and point defects on nanowire thermal and electrical transport is the first step toward rational control and mitigation of device failure mechanisms. However, investigating defects in GaN NWs is extremely challenging because conventional defect spectroscopy techniques are unsuitable for wide-bandgap nanostructures. To understand NW breakdown, the influence of pre-existing and emergent defects during high current stress on NW properties will be investigated. Acute sensitivity of NW thermal conductivity to point-defect density is expected due to the lack of threading dislocation (TD) gettering sites, and enhanced phonon-surface scattering further inhibits thermal transport. Excess defect creation during Joule heating could further degrade thermal conductivity, producing a viscous cycle culminating in catastrophic breakdown. To investigate these issues, a unique combination of electron microscopy, scanning luminescence and photoconductivity implemented at the nanoscale will be used in concert with sophisticated molecular-dynamics calculations of surface and defect-mediated NW thermal transport. This proposal seeks to elucidate long standing material science questions for GaN while addressing issues critical to realizing reliable GaN NW devices.« less

Modeling of the Multiparameter Inverse Task of Transient Thermography

NASA Technical Reports Server (NTRS)

Plotnikov, Y. A.

1998-01-01

Transient thermography employs preheated surface temperature variations caused by delaminations, cracks, voids, corroded regions, etc. Often, it is enough to detect these changes to declare a defect in a workpiece. It is also desirable to obtain additional information about the defect from the thermal response. The planar size, depth, and thermal resistance of the detected defects are the parameters of interest. In this paper a digital image processing technique is applied to simulated thermal responses in order to obtain the geometry of the inclusion-type defects in a flat panel. A three-dimensional finite difference model in Cartesian coordinates is used for the numerical simulations. Typical physical properties of polymer graphite composites are assumed. Using different informative parameters of the thermal response for depth estimation is discussed.

Positron annihilation spectroscopy studies of bronze exposed to sandblasting at different pressure

NASA Astrophysics Data System (ADS)

Kurdyumov, S.; Siemek, K.; Horodek, P.

2017-11-01

An application of Doppler broadening of annihilation line spectroscopy to samples of beryllium bronze DIN-CuBe2 exposed to sandblasting is presented in performed studies. It is familiar that sandblasting introduces open-volume defects. Samples were sandblasted under different pressure for 1 minute using 110 μm particles of Al2O3. For a non-defected sample the constant value of S-parameter was detected. In the cases of sandblasted samples, S-parameter decreased when the depth enhanced. In our studies the thicknesses of defected zones were determined (it was c.a. 30 μm for a sample blasted under pressure of 1 bar and 110 μm - for 5 bar), and it was also observed that if sandblasting pressure is higher the defected zone is larger.

Solid State Lighting Program (Falcon)

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

Meeks, Steven

2012-06-30

Over the past two years, KLA-Tencor and partners successfully developed and deployed software and hardware tools that increase product yield for High Brightness LED (HBLED) manufacturing and reduce product development and factory ramp times. This report summarizes our development effort and details of how the results of the Solid State Light Program (Falcon) have started to help HBLED manufacturers optimize process control by enabling them to flag and correct identified killer defect conditions at any point of origin in the process manufacturing flow. This constitutes a quantum leap in yield management over current practice. Current practice consists of die dispositioningmore » which is just rejection of bad die at end of process based upon probe tests, loosely assisted by optical in-line monitoring for gross process deficiencies. For the first time, and as a result of our Solid State Lighting Program, our LED manufacturing partners have obtained the software and hardware tools that optimize individual process steps to control killer defects at the point in the processes where they originate. Products developed during our two year program enable optimized inspection strategies for many product lines to minimize cost and maximize yield. The Solid State Lighting Program was structured in three phases: i) the development of advanced imaging modes that achieve clear separation between LED defect types, improves signal to noise and scan rates, and minimizes nuisance defects for both front end and back end inspection tools, ii) the creation of defect source analysis (DSA) software that connect the defect maps from back-end and front-end HBLED manufacturing tools to permit the automatic overlay and traceability of defects between tools and process steps, suppress nuisance defects, and identify the origin of killer defects with process step and conditions, and iii) working with partners (Philips Lumileds) on product wafers, obtain a detailed statistical correlation of automated defect and DSA map overlay to failed die identified using end product probe test results. Results from our two year effort have led to “automated end-to-end defect detection” with full defect traceability and the ability to unambiguously correlate device killer defects to optically detected features and their point of origin within the process. Success of the program can be measured by yield improvements at our partner’s facilities and new product orders.« less

Defects, optical absorption and electron mobility in indium and gallium nitrides

NASA Astrophysics Data System (ADS)

Tansley, T. L.; Egan, R. J.

1993-04-01

We review the experimental evidence for the origin and location of the four native point defects in the wide gap semiconducting indium and gallium nitrides and compare then with experimental predictions. The donor triplets associated with nitrogen vacancies and the deep compensating centres ascribed to the antisite substitutional defects appear to have the greatest effect on macroscopic properties, apparently including the four luminescent bands in GaN. Calculated mobilities in InN and GaN depend principally on ionised impurity and polar-mode phonon scattering. We reconcile these results with experimental data and point out the consequences for improvements in material growth.

Comparative evaluation of guided tissue regeneration with use of collagen-based barrier freeze-dried dura mater allograft for mandibular class 2 furcation defects (a comparative controlled clinical study).

PubMed

Patel, Sandeep; Kubavat, Ajay; Ruparelia, Brijesh; Agarwal, Arvind; Panda, Anup

2012-01-01

The aim of periodontal surgery is complete regeneration. The present study was designed to evaluate and compare clinically soft tissue changes in form of probing pocket depth, gingival shrinkage, attachment level and hard tissue changes in form of horizontal and vertical bone level using resorbable membranes. Twelve subjects with bilateral class 2 furcation defects were selected. After initial phase one treatment, open debridement was performed in control site while freezedried dura mater allograft was used in experimental site. Soft and hard tissue parameters were registered intrasurgically. Nine months reentry ensured better understanding and evaluation of the final outcome of the study. Guided tissue regeneration is a predictable treatment modality for class 2 furcation defect. There was statistically significant reduction in pocket depth as compared to control (p < 0.01). There is statistically significant increase in periodontal attachment level within control and experimental sites showed better results (p < 0.01). For hard tissue parameter, significant defect fill resulted in experimental group, while in control group, less significant defect fill was found in horizontal direction and nonsignificant defect fill was found in vertical direction. The results showed statistically significant improvement in soft and hard tissue parameters and less gingival shrinkage in experimental sites compared to control site. The use of FDDMA in furcation defects helps us to achieve predictable results. This cross-linked collagen membrane has better handling properties and ease of procurement as well as economic viability making it a logical material to be used in regenerative surgeries.

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.

The Effect of Sr Modifier Additions on Double Oxide Film Defects in 2L99 Alloy Castings

NASA Astrophysics Data System (ADS)

Chen, Qi; Griffiths, W. D.

2017-11-01

In this paper, Sr modifier (300 ppm) was added to 2L99 alloy sand castings to investigate its effect on bifilm defects in the castings. Two different sand molds were used in this study, with good and bad running system designs, to introduce different amounts of bifilm defects into the castings. The mechanical properties of the modified 2L99 castings were compared to the properties of unmodified castings and showed that with high bifilm defect contents (H) the Sr addition reduced the Weibull modulus of the UTS by 67 pct and the Position Parameter by 5 pct, and introduced a bimodal distribution into the Weibull plot of the pct Elongation. However, for castings with low bifilm defect content (L), the Weibull moduli of both the UTS and pct Elongation were significantly improved (by 78 and 73 pct, respectively) with the addition of Sr. The Position Parameter of the pct Elongation was improved by 135 pct. The results suggested that a desirable modification effect can only be achieved while the bifilm defect content in a casting was low.

Technique for writing of fiber Bragg gratings over or near preliminary formed macro-structure defects in silica optical fibers

NASA Astrophysics Data System (ADS)

Evtushenko, Alexander S.; Faskhutdinov, Lenar M.; Kafarova, Anastasia M.; Kazakov, Vadim S.; Kuznetzov, Artem A.; Minaeva, Alina Yu.; Sevruk, Nikita L.; Nureev, Ilnur I.; Vasilets, Alexander A.; Andreev, Vladimir A.; Morozov, Oleg G.; Burdin, Vladimir A.; Bourdine, Anton V.

2017-04-01

This work presents method for performing precision macro-structure defects "tapers" and "up-tapers" written in conventional silica telecommunication multimode optical fibers by commercially available field fusion splicer with modified software settings and following writing fiber Bragg gratings over or near them. We developed technique for macrodefect geometry parameters estimation via analysis of photo-image performed after defect writing and displayed on fusion splicer screen. Some research results of defect geometry dependence on fusion current and fusion time values re-set in splicer program are represented that provided ability to choose their "the best" combination. Also experimental statistical researches concerned with "taper" and "up-taper" diameter stability as well as their insertion loss values during their writing under fixed corrected splicer program parameters were performed. We developed technique for FBG writing over or near macro-structure defect. Some results of spectral response measurements produced for short-length samples of multimode optical fiber with fiber Bragg gratings written over and near macro-defects prepared by using proposed technique are presented.

Role of point defects and HfO2/TiN interface stoichiometry on effective work function modulation in ultra-scaled complementary metal-oxide-semiconductor devices

NASA Astrophysics Data System (ADS)

Pandey, R. K.; Sathiyanarayanan, Rajesh; Kwon, Unoh; Narayanan, Vijay; Murali, K. V. R. M.

2013-07-01

We investigate the physical properties of a portion of the gate stack of an ultra-scaled complementary metal-oxide-semiconductor (CMOS) device. The effects of point defects, such as oxygen vacancy, oxygen, and aluminum interstitials at the HfO2/TiN interface, on the effective work function of TiN are explored using density functional theory. We compute the diffusion barriers of such point defects in the bulk TiN and across the HfO2/TiN interface. Diffusion of these point defects across the HfO2/TiN interface occurs during the device integration process. This results in variation of the effective work function and hence in the threshold voltage variation in the devices. Further, we simulate the effects of varying the HfO2/TiN interface stoichiometry on the effective work function modulation in these extremely-scaled CMOS devices. Our results show that the interface rich in nitrogen gives higher effective work function, whereas the interface rich in titanium gives lower effective work function, compared to a stoichiometric HfO2/TiN interface. This theoretical prediction is confirmed by the experiment, demonstrating over 700 meV modulation in the effective work function.

Warpage analysis on thin shell part using response surface methodology (RSM)

NASA Astrophysics Data System (ADS)

Zulhasif, Z.; Shayfull, Z.; Nasir, S. M.; Fathullah, M.; Hazwan, M. H. M.

2017-09-01

The optimisation of moulding parameters appropriate to reduce warpage defects produce using Autodesk Moldflow Insight (AMI) 2012 software The product is injected by using Acrylonitrile-Butadiene-Styrene (ABS) materials. This analysis has processing parameter that varies in melting temperature, mould temperature, packing pressure and packing time. Design of Experiments (DOE) has been integrated to obtain a polynomial model using Response Surface Methodology (RSM). The Glowworm Swarm Optimisation (GSO) method is used to predict a best combination parameters to minimise warpage defect in order to produce high quality parts.

Effects of platelet-rich fibrin on healing of intra-bony defects treated with anorganic bovine bone mineral.

PubMed

Sezgin, Yasemin; Uraz, Ahu; Taner, I Levent; Çulhaoğlu, Rana

2017-01-26

Anorganic bovine bone mineral (ABBM) is extensively used in the treatment of intra-bony defects. Platelet-rich fibrin (PRF) is a new-generation platelet concentrate with a simplified technique. Although certain studies have reported the use of PRF in the treatment of intra-bony defects, to date, none of them have evaluated its additive effects with ABBM. Therefore, a randomised, split-mouth clinical trial was conducted to compare healing of intra-bony defects treated with an ABBM-PRF combination with healing of those treated with ABBM alone. By using a split-mouth design, 15 paired intra-bony defects were randomly treated with either ABBM alone (control group) or ABBM-PRF combination (test group). Following clinical parameters and radiographical measurements were recorded at baseline and 6 months after treatment: plaque index (PI), gingival index (GI), probing depth (PD), gingival recession (GR), clinical attachment level (CAL), vertical bone loss, depth of defect and defect angle. Preoperative clinical and radiographical measurements were similar for the test and control groups. Statistically significant reductions in GI, PD, CAL, vertical bone loss, depth of intra-bony defect and widening of defect angle were detected after treatment in both groups. With respect to inter-group analysis, gain in CAL was significantly greater in the test group than in the control group, whereas no inter-group differences were observed in any other parameter. The results of this study indicate that both therapies are effective in the treatment of intra-bony defects.

Kibble Zurek mechanism of topological defect formation in quantum field theory with matrix product states

NASA Astrophysics Data System (ADS)

Gillman, Edward; Rajantie, Arttu

2018-05-01

The Kibble Zurek mechanism in a relativistic ϕ4 scalar field theory in D =(1 +1 ) is studied using uniform matrix product states. The equal time two point function in momentum space G2(k ) is approximated as the system is driven through a quantum phase transition at a variety of different quench rates τQ. We focus on looking for signatures of topological defect formation in the system and demonstrate the consistency of the picture that the two point function G2(k ) displays two characteristic scales, the defect density n and the kink width dK. Consequently, G2(k ) provides a clear signature for the formation of defects and a well defined measure of the defect density in the system. These results provide a benchmark for the use of tensor networks as powerful nonperturbative nonequilibrium methods for relativistic quantum field theory, providing a promising technique for the future study of high energy physics and cosmology.

Defect-selective dry etching for quick and easy probing of hexagonal boron nitride domains.

PubMed

Wu, Qinke; Lee, Joohyun; Park, Sangwoo; Woo, Hwi Je; Lee, Sungjoo; Song, Young Jae

2018-03-23

In this study, we demonstrate a new method to selectively etch the point defects or the boundaries of as-grown hexagonal boron nitride (hBN) films and flakes in situ on copper substrates using hydrogen and argon gases. The initial quality of the chemical vapor deposition-grown hBN films and flakes was confirmed by UV-vis absorption spectroscopy, atomic force microscopy, and transmission electron microscopy. Different gas flow ratios of Ar/H 2 were then employed to etch the same quality of samples and it was found that etching with hydrogen starts from the point defects and grows epitaxially, which helps in confirming crystalline orientations. However, etching with argon is sensitive to line defects (boundaries) and helps in visualizing the domain size. Finally, based on this defect-selective dry etching technique, it could be visualized that the domains of a polycrystalline hBN monolayer merged together with many parts, even with those that grew from a single nucleation seed.

Defect-selective dry etching for quick and easy probing of hexagonal boron nitride domains

NASA Astrophysics Data System (ADS)

Wu, Qinke; Lee, Joohyun; Park, Sangwoo; Woo, Hwi Je; Lee, Sungjoo; Song, Young Jae

2018-03-01

In this study, we demonstrate a new method to selectively etch the point defects or the boundaries of as-grown hexagonal boron nitride (hBN) films and flakes in situ on copper substrates using hydrogen and argon gases. The initial quality of the chemical vapor deposition-grown hBN films and flakes was confirmed by UV-vis absorption spectroscopy, atomic force microscopy, and transmission electron microscopy. Different gas flow ratios of Ar/H2 were then employed to etch the same quality of samples and it was found that etching with hydrogen starts from the point defects and grows epitaxially, which helps in confirming crystalline orientations. However, etching with argon is sensitive to line defects (boundaries) and helps in visualizing the domain size. Finally, based on this defect-selective dry etching technique, it could be visualized that the domains of a polycrystalline hBN monolayer merged together with many parts, even with those that grew from a single nucleation seed.

A compensating point defect in carbon-doped GaN substrates studied with electron paramagnetic resonance spectroscopy

NASA Astrophysics Data System (ADS)

Willoughby, W. R.; Zvanut, M. E.; Paudel, Subash; Iwinska, M.; Sochacki, T.; Bockowski, M.

2018-04-01

Electron paramagnetic resonance (EPR) spectroscopy was used to investigate a type of point defect present in 1019 cm-3 carbon-doped GaN substrates grown by hydride vapor phase epitaxy. A broad, isotropic resonance at g ˜ 1.987 was observed at 3.5 K, and the EPR intensity increased with illumination at energies greater than 2.75 eV and decreased with photon energies greater than 0.95 eV. The latter is consistent with a deep level of 0.95 eV above the valence band maximum and implies that the associated defect likely participates in donor compensation. The ionization energy for this defect is close to the predicted value for the (-/0) transition level of CN and transition levels associated with Ga vacancies such as VGa and VGa-ON-2H.

Energy conversion modeling of the intrinsic persistent luminescence of solids via energy transfer paths between transition levels.

PubMed

Huang, Bolong; Sun, Mingzi

2017-04-05

An energy conversion model has been established for the intrinsic persistent luminescence in solids related to the native point defect levels, formations, and transitions. In this study, we showed how the recombination of charge carriers between different defect levels along the zero phonon line (ZPL) can lead to energy conversions supporting the intrinsic persistent phosphorescence in solids. This suggests that the key driving force for this optical phenomenon is the pair of electrons hopping between different charged defects with negative-U eff . Such a negative correlation energy will provide a sustainable energy source for electron-holes to further recombine in a new cycle with a specific quantum yield. This will help us to understand the intrinsic persistent luminescence with respect to native point defect levels as well as the correlations of electronics and energetics.

Repair of retropatellar cartilage defects in the knee with microfracture and a cell-free polymer-based implant.

PubMed

Becher, Christoph; Ettinger, Max; Ezechieli, Marco; Kaps, Christian; Ewig, Marc; Smith, Tomas

2015-07-01

To analyze magnetic resonance imaging (MRI) at 3T and the clinical outcome in a short-term pilot study after treatment of retropatellar cartilage defects with microfracturing and subsequent covering with the cell-free chondrotissue(®) polyglycolic acid-hyaluronan implant. Five consecutive patients after microfracturing and defect coverage with the chondrotissue(®) implant immersed with autologous serum were included. After a mean follow-up of 21 months (range 11-31 months), defect fill and repair tissue quality was assessed by 3-T MRI followed by applying established MRI scoring systems. The patients' situation was assessed using the Knee injury and Osteoarthritis Outcome Score (KOOS) and a patients' satisfaction questionnaire. Magnetic resonance imaging showed good to excellent defect fill with complete integration. The mean MOCART score was 61 (range 50-75) points. The mean Henderson score was 7 (range 6-9) points. All patients showed subchondral bone alterations. The KOOS showed good values in all sub-categories in 4 out of 5 patients and a mean overall score of 73 (range 40-90) points. Two patients rated the outcome as excellent, two as good and one as fair. All patients would have the procedure again and recommend it. In this small case series, the coverage of symptomatic retropatellar cartilage defects with the chondrotissue(®) implant after microfracturing was safe and feasible with improvement of the patients' situation at short-term follow-up. IV, case series.

Fatigue limit prediction of ferritic-pearlitic ductile cast iron considering stress ratio and notch size

NASA Astrophysics Data System (ADS)

Deguchi, T.; Kim, H. J.; Ikeda, T.

2017-05-01

The mechanical behavior of ductile cast iron is governed by graphite particles and casting defects in the microstructures, which can significantly decrease the fatigue strength. In our previous study, the fatigue limit of ferritic-pearlitic ductile cast iron specimens with small defects ((\\sqrt{{area}}=80˜ 1500{{μ }}{{m}})) could successfully be predicted based on the \\sqrt{{area}} parameter model by using \\sqrt{{area}} as a geometrical parameter of defect as well as the tensile strength as a material parameter. In addition, the fatigue limit for larger defects could be predicted based on the conventional fracture mechanics approach. In this study, rotating bending and tension-compression fatigue tests with ferritic-pearlitic ductile cast iron containing circumferential sharp notches as well as smooth specimens were performed to investigate quantitatively the effects of defect. The notch depths ranged 10 ˜ 2500 μm and the notch root radii were 5 and 50 μm. The stress ratios were R = -1 and 0.1. The microscopic observation of crack propagation near fatigue limit revealed that the fatigue limit was determined by the threshold condition for propagation of a small crack emanating from graphite particles. The fatigue limit could be successfully predicted as a function of R using a method proposed in this study.

Density functional theory study of defects in unalloyed δ-Pu

DOE PAGES

Hernandez, S. C.; Freibert, F. J.; Wills, J. M.

2017-03-19

Using density functional theory, we explore in this paper various classical point and complex defects within the face-centered cubic unalloyed δ-plutonium matrix that are potentially induced from self-irradiation. For plutonium only defects, the most energetically stable defect is a distorted split-interstitial. Gallium, the δ-phase stabilizer, is thermodynamically stable as a substitutional defect, but becomes unstable when participating in a complex defect configuration. Finally, complex uranium defects may thermodynamically exist as uranium substitutional with neighboring plutonium interstitial and stabilization of uranium within the lattice is shown via partial density of states and charge density difference plots to be 5f hybridization betweenmore » uranium and plutonium.« less

Density functional theory study of defects in unalloyed δ-Pu

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

Hernandez, S. C.; Freibert, F. J.; Wills, J. M.

Using density functional theory, we explore in this paper various classical point and complex defects within the face-centered cubic unalloyed δ-plutonium matrix that are potentially induced from self-irradiation. For plutonium only defects, the most energetically stable defect is a distorted split-interstitial. Gallium, the δ-phase stabilizer, is thermodynamically stable as a substitutional defect, but becomes unstable when participating in a complex defect configuration. Finally, complex uranium defects may thermodynamically exist as uranium substitutional with neighboring plutonium interstitial and stabilization of uranium within the lattice is shown via partial density of states and charge density difference plots to be 5f hybridization betweenmore » uranium and plutonium.« less

Effect of Ga incorporation on morphology and defect structures evolution in VLS grown 1D In2O3 nanostructures

NASA Astrophysics Data System (ADS)

Ramos-Ramón, Jesús Alberto; Pal, Umapada; Cremades, Ana; Maestre, David

2018-05-01

Fabrication of 1D metal oxide nanostructures of controlled morphology and defect structure is of immense importance for their application in optoelectronics. While the morphology of these nanostructures depends primarily on growth parameters utilized in physical deposition processes, incorporation of foreign elements or dopants not only affects their morphology, but also affects their crystallinity and defect structure, which are the most important parameters for their device applications. Herein we report on the growth of highly crystalline 1D In2O3 nanostructures through vapor-liquid-solid process at relatively low temperature, and the effect of Ga incorporation on their morphology and defect structures. Through electron microscopy, Raman spectroscopy and cathodoluminescence spectroscopy techniques, we demonstrate that incorporation of Ga in In2O3 nanostructures not only strongly affects their morphology, but also generates new defect levels in the band gap of In2O3, shifting the overall emission of the nanostructures towards visible spectral range.

The impact of defect scattering on the quasi-ballistic transport of nanoscale conductors

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

Esqueda, I. S., E-mail: isanchez@isi.edu; Fritze, M.; Cress, C. D.

2015-02-28

Using the Landauer approach for carrier transport, we analyze the impact of defects induced by ion irradiation on the transport properties of nanoscale conductors that operate in the quasi-ballistic regime. Degradation of conductance results from a reduction of carrier mean free path due to the introduction of defects in the conducting channel. We incorporate scattering mechanisms from radiation-induced defects into calculations of the transmission coefficient and present a technique for extracting modeling parameters from near-equilibrium transport measurements. These parameters are used to describe degradation in the transport properties of nanoscale devices using a formalism that is valid under quasi-ballistic operation.more » The analysis includes the effects of bandstructure and dimensionality on the impact of defect scattering and discusses transport properties of nanoscale devices from the diffusive to the ballistic limit. We compare calculations with recently published measurements of irradiated nanoscale devices such as single-walled carbon nanotubes, graphene, and deep-submicron Si metal-oxide-semiconductor field-effect transistors.« less

Study on growth techniques and macro defects of large-size Nd:YAG laser crystal

NASA Astrophysics Data System (ADS)

Quan, Jiliang; Yang, Xin; Yang, Mingming; Ma, Decai; Huang, Jinqiang; Zhu, Yunzhong; Wang, Biao

2018-02-01

Large-size neodymium-doped yttrium aluminum garnet (Nd:YAG) single crystals were grown by the Czochralski method. The extinction ratio and wavefront distortion of the crystal were tested to determine the optical homogeneity. Moreover, under different growth conditions, the macro defects of inclusion, striations, and cracking in the as-grown Nd:YAG crystals were analyzed. Specifically, the inclusion defects were characterized using scanning electron microscopy and energy dispersive spectroscopy. The stresses of growth striations and cracking were studied via a parallel plane polariscope. These results demonstrate that improper growth parameters and temperature fields can enhance defects significantly. Thus, by adjusting the growth parameters and optimizing the thermal environment, high-optical-quality Nd:YAG crystals with a diameter of 80 mm and a total length of 400 mm have been obtained successfully.

Simulation and design of ECT differential bobbin probes for the inspection of cracks in bolts

NASA Astrophysics Data System (ADS)

Ra, S. W.; Im, K. H.; Lee, S. G.; Kim, H. J.; Song, S. J.; Kim, S. K.; Cho, Y. T.; Woo, Y. D.; Jung, J. A.

2015-12-01

All Various defects could be generated in bolts for a use of oil filters for the manufacturing process and then may affect to the safety and quality in bolts. Also, fine defects may be imbedded in oil filter system during multiple forging manufacturing processes. So it is very important that such defects be investigated and screened during the multiple manufacturing processes. Therefore, in order effectively to evaluate the fine defects, the design parameters for bobbin-types were selected under a finite element method (FEM) simulations and Eddy current testing (ECT). Especially the FEM simulations were performed to make characterization in the crack detection of the bolts and the parameters such as number of turns of the coil, the coil size and applied frequency were calculated based on the simulation results.

Thermoluminescence and lattice defects in LiF

NASA Technical Reports Server (NTRS)

Stoebe, T. G.; Watanabe, S.

1975-01-01

The principal effect of thermal and optical treatments in an ionic solid is to alter the lattice defect equilibrium, including the concentration and arrangement of ion vacancies, impurities, impurity-vacancy associates, and assorted electrons and holes which may be associated with such defects. This paper examines the relationship between these defects and thermoluminescence in the case of lithium fluoride at and above room temperature. The discussion focuses on lattice defect equilibrium, thermoluminescent trapping centers, the relationship between recombination and luminescence, the supralinearity and sensitization of the dosimetry grade of LiF and activation energy parameters.

Thermal equilibrium concentration of intrinsic point defects in heavily doped silicon crystals - Theoretical study of formation energy and formation entropy in area of influence of dopant atoms-

NASA Astrophysics Data System (ADS)

Kobayashi, K.; Yamaoka, S.; Sueoka, K.; Vanhellemont, J.

2017-09-01

It is well known that p-type, neutral and n-type dopants affect the intrinsic point defect (vacancy V and self-interstitial I) behavior in single crystal Si. By the interaction with V and/or I, (1) growing Si crystals become more V- or I-rich, (2) oxygen precipitation is enhanced or retarded, and (3) dopant diffusion is enhanced or retarded, depending on the type and concentration of dopant atoms. Since these interactions affect a wide range of Si properties ranging from as-grown crystal quality to LSI performance, numerical simulations are used to predict and to control the behavior of both dopant atoms and intrinsic point defects. In most cases, the thermal equilibrium concentrations of dopant-point defect pairs are evaluated using the mass action law by taking only the binding energy of closest pair to each other into account. The impacts of dopant atoms on the formation of V and I more distant than 1st neighbor and on the change of formation entropy are usually neglected. In this study, we have evaluated the thermal equilibrium concentrations of intrinsic point defects in heavily doped Si crystals. Density functional theory (DFT) calculations were performed to obtain the formation energy (Ef) of the uncharged V and I at all sites in a 64-atom supercell around a substitutional p-type (B, Ga, In, and Tl), neutral (C, Ge, and Sn) and n-type (P, As, and Sb) dopant atom. The formation (vibration) entropies (Sf) of free I, V and I, V at 1st neighboring site from B, C, Sn, P and As atoms were also calculated with the linear response method. The dependences of the thermal equilibrium concentrations of trapped and total intrinsic point defects (sum of free I or V and I or V trapped with dopant atoms) on the concentrations of B, C, Sn, P and As in Si were obtained. Furthermore, the present evaluations well explain the experimental results of the so-called ;Voronkov criterion; in B and C doped Si, and also the observed dopant dependent void sizes in P and As doped Si crystals. The expressions obtained in the present work are very useful for the numerical simulation of grown-in defect behavior, oxygen precipitation and dopant diffusion in heavily doped Si. DFT calculations also showed that Coulomb interaction reaches approximately 30 Å from p (n)-type dopant atoms to I (V) in Si.

[Comparing the ranges of defect measured with standard white on white and Pulsar perimetries].

PubMed

González de la Rosa, M; González-Hernández, M; García-Feijoo, J; Sánchez Méndez, M; García-Sánchez, J

2011-04-01

Normal thresholds on Pulsar perimetry fall faster than those of standard perimetry in the peripheral visual field. Two related studies were performed. Firstly, the frequency distributions of glaucoma defects on standard automated perimetry (SAP) and the relationship of the centre and periphery (Study A) were studied first, followed by an attempt to establish the limits of pulsar perimetry (Study B). A: frequency of defects was calculated in 78.663 SAP perimetries (G1-TOP, Octopus 1-2-3, Haag-Streit). Study B: 204 eyes with mean defect (MD-SAP) lower than 9 dB were examined 8.92 ± 4.19 times with SAP (TOP-32, Octopus 311) and temporal modulation perimetry (T30W, Pulsar Perimeter, Haag-Streit). Study A: 50.7% of the SAP examinations showed MD values lower than 9 dB and 32.7% bellow 6 dB. The MD correlation of the central 20° with the MD of the most peripheral points was r=0.933. Study B: in cases with MD-TOP-32 lower than 6 dB, SAP had the maximum possibility of detecting defect in 0.02% of points and Pulsar in 0.29%. In subjects with MD-TOP-32 between 6 and 9 dB frequencies were 0.38% in SAP and 3.5% in Pulsar (5.1% for eccentricities higher than 20°). Pulsar allows detecting defects, without range limitations, in the initial half of SAP frequencies expected on glaucoma patients. In order to study the progression of deeper defects the examination should focus on the central points, where the dynamic range of both systems is more equivalent. Copyright © 2010 Sociedad Española de Oftalmología. Published by Elsevier Espana. All rights reserved.

Thermodynamic assessment of oxygen diffusion in non-stoichiometric UO2±x from experimental data and Frenkel pair modeling

NASA Astrophysics Data System (ADS)

Berthinier, C.; Rado, C.; Chatillon, C.; Hodaj, F.

2013-02-01

The self and chemical diffusion of oxygen in the non-stoichiometric domain of the UO2 compound is analyzed from the point of view of experimental determinations and modeling from Frenkel pair defects. The correlation between the self-diffusion and the chemical diffusion coefficients is analyzed using the Darken coefficient calculated from a thermodynamic description of the UO2±x phase. This description was obtained from an optimization of thermodynamic and phase diagram data and modeling with different point defects, including the Frenkel pair point defects. The proposed diffusion coefficients correspond to the 300-2300 K temperature range and to the full composition range of the non stoichiometric UO2 compound. These values will be used for the simulation of the oxidation and ignition of the uranium carbide in different oxygen atmospheres that starts at temperatures as low as 400 K.

Primary radiation damage of an FeCr alloy under pressure: Atomistic simulation

NASA Astrophysics Data System (ADS)

Tikhonchev, M. Yu.; Svetukhin, V. V.

2017-05-01

The primary radiation damage of a binary FeCr alloy deformed by applied mechanical loading is studied by an atomistic molecular dynamics simulation. Loading is simulated by specifying an applied pressure of 0.25, 1.0, and 2.5 GPa of both signs. Hydrostatic and uniaxial loading is considered along the [001], [111], [112], and [210] directions. The influence of loading on the energy of point defect formation and the threshold atomic displacement energy in single-component bcc iron is investigated. The 10-keV atomic displacement cascades in a "random" binary Fe-9 at % Cr alloy are simulated at an initial temperature of 300 K. The number of the point defects generated in a cascade is estimated, and the clustering of point defects and the spatial orientation of interstitial configurations are analyzed. Our results agree with the results of other researchers and supplement them.

Estimability of geodetic parameters from space VLBI observables

NASA Technical Reports Server (NTRS)

Adam, Jozsef

1990-01-01

The feasibility of space very long base interferometry (VLBI) observables for geodesy and geodynamics is investigated. A brief review of space VLBI systems from the point of view of potential geodetic application is given. A selected notational convention is used to jointly treat the VLBI observables of different types of baselines within a combined ground/space VLBI network. The basic equations of the space VLBI observables appropriate for convariance analysis are derived and included. The corresponding equations for the ground-to-ground baseline VLBI observables are also given for a comparison. The simplified expression of the mathematical models for both space VLBI observables (time delay and delay rate) include the ground station coordinates, the satellite orbital elements, the earth rotation parameters, the radio source coordinates, and clock parameters. The observation equations with these parameters were examined in order to determine which of them are separable or nonseparable. Singularity problems arising from coordinate system definition and critical configuration are studied. Linear dependencies between partials are analytically derived. The mathematical models for ground-space baseline VLBI observables were tested with simulation data in the frame of some numerical experiments. Singularity due to datum defect is confirmed.

Distribution of point defects in Si(100)/Si grown by low-temperature molecular-beam epitaxy and solid-phase epitaxy

NASA Astrophysics Data System (ADS)

Asoka-Kumar, P.; Gossmann, H.-J.; Unterwald, F. C.; Feldman, L. C.; Leung, T. C.; Au, H. L.; Talyanski, V.; Nielsen, B.; Lynn, K. G.

1993-08-01

Positron annihilation in Si is a quantitaive, depth-sensitive technique for the detection of vacancylike defects or voids. A sensitivity of 5×1015 cm-3 for voidlike defects is easily achieved. The technique has been applied to a study of point-defect distributions in thin films of Si grown by molecular-beam epitaxy. A special procedure was developed to remove the influence of the native oxide on the positron measurement. 200-nm-thick films grown at temperatures between 475 and 560 °C show no defects below the sensitivity limit and are indistinguishable from the bulk substrate. So are films grown at 220 °C, provided a 2-min high-temperature anneal to a peak temperature of >=500 °C is executed every ~=30 nm during growth. If TRTA=450 °C, part of the film contains vacancylike defects to a concentration of ~=1018 cm-3. These results correlate well with current-voltage characteristics of p-n junctions grown with different rapid thermal anneal (RTA) temperatures. Ion scattering, with a defect sensitivity of ~=1%, shows no difference between films grown with different TRTA. Recrystallization of amorphous films, deposited at room temperature and annealed in situ at 550 °C, always leaves a significant defect concentration of ~=2×1018 cm-3; those defects are reduced but still present even after a 2-h 800 °C furnace anneal.

Conditional imitation might promote cooperation under high temptations to defect

NASA Astrophysics Data System (ADS)

Dai, Qionglin; Li, Haihong; Cheng, Hongyan; Qian, Xiaolan; Zhang, Mei; Yang, Junzhong

2012-07-01

In this paper we introduce a conditional imitation rule into an evolutionary game, in which the imitation probabilities of individuals are determined by a function of payoff difference and two crucial parameters μ and σ. The parameter μ characterizes the most adequate goal for individuals and the parameter σ characterizes the tolerance of individuals. By using the pair approximation method and numerical simulations, we find an anomalous cooperation enhancement in which the cooperation level shows a nonmonotonic variation with the increase of temptation. The parameter μ affects the regime of the payoff parameter which supports the anomalous cooperation enhancement, whereas the parameter σ plays a decisive role on the appearance of the nonmonotonic variation of the cooperation level. Furthermore, to give explicit implications for the parameters μ and σ we present an alterative form of the conditional imitation rule based on the benefit and the cost incurred to individuals during strategy updates. In this way, we also provide a phenomenological interpretation for the nonmonotonic behavior of cooperation with the increase of temptation. The results give a clue that a higher cooperation level could be obtained under adverse environments for cooperation by applying the conditional imitation rule, which is possible to be manipulated in real life. More generally, the results in this work might point out an efficient way to maintain cooperation in the risky environments to cooperators.

Automation of the Image Analysis for Thermographic Inspection

NASA Technical Reports Server (NTRS)

Plotnikov, Yuri A.; Winfree, William P.

1998-01-01

Several data processing procedures for the pulse thermal inspection require preliminary determination of an unflawed region. Typically, an initial analysis of the thermal images is performed by an operator to determine the locations of unflawed and the defective areas. In the present work an algorithm is developed for automatically determining a reference point corresponding to an unflawed region. Results are obtained for defects which are arbitrarily located in the inspection region. A comparison is presented of the distributions of derived values with right and wrong localization of the reference point. Different algorithms of automatic determination of the reference point are compared.

Evaluation of melting point of UO 2 by molecular dynamics simulation

NASA Astrophysics Data System (ADS)

Arima, Tatsumi; Idemitsu, Kazuya; Inagaki, Yaohiro; Tsujita, Yuichi; Kinoshita, Motoyasu; Yakub, Eugene

2009-06-01

The melting point of UO 2 has been evaluated by molecular dynamics simulation (MD) in terms of interatomic potential, pressure and Schottky defect concentration. The Born-Mayer-Huggins potentials with or without a Morse potential were explored in the present study. Two-phase simulation whose supercell at the initial state consisted of solid and liquid phases gave the melting point comparable to the experimental data using the potential proposed by Yakub. The heat of fusion was determined by the difference in enthalpy at the melting point. In addition, MD calculations showed that the melting point increased with pressure applied to the system. Thus, the Clausius-Clapeyron equation was verified. Furthermore, MD calculations clarified that an addition of Schottky defects, which generated the local disorder in the UO 2 crystal, lowered the melting point.

Crystal defect studies using x-ray diffuse scattering

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

Larson, B.C.

1980-01-01

Microscopic lattice defects such as point (single atom) defects, dislocation loops, and solute precipitates are characterized by local electronic density changes at the defect sites and by distortions of the lattice structure surrounding the defects. The effect of these interruptions of the crystal lattice on the scattering of x-rays is considered in this paper, and examples are presented of the use of the diffuse scattering to study the defects. X-ray studies of self-interstitials in electron irradiated aluminum and copper are discussed in terms of the identification of the interstitial configuration. Methods for detecting the onset of point defect aggregation intomore » dislocation loops are considered and new techniques for the determination of separate size distributions for vacancy loops and interstitial loops are presented. Direct comparisons of dislocation loop measurements by x-rays with existing electron microscopy studies of dislocation loops indicate agreement for larger size loops, but x-ray measurements report higher concentrations in the smaller loop range. Methods for distinguishing between loops and three-dimensional precipitates are discussed and possibilities for detailed studies considered. A comparison of dislocation loop size distributions obtained from integral diffuse scattering measurements with those from TEM show a discrepancy in the smaller sizes similar to that described above.« less

Study of fatigue crack propagation in Ti-1Al-1Mn based on the calculation of cold work evolution

NASA Astrophysics Data System (ADS)

Plekhov, O. A.; Kostina, A. A.

2017-05-01

The work proposes a numerical method for lifetime assessment for metallic materials based on consideration of energy balance at crack tip. This method is based on the evaluation of the stored energy value per loading cycle. To calculate the stored and dissipated parts of deformation energy an elasto-plastic phenomenological model of energy balance in metals under the deformation and failure processes was proposed. The key point of the model is strain-type internal variable describing the stored energy process. This parameter is introduced based of the statistical description of defect evolution in metals as a second-order tensor and has a meaning of an additional strain due to the initiation and growth of the defects. The fatigue crack rate was calculated in a framework of a stationary crack approach (several loading cycles for every crack length was considered to estimate the energy balance at crack tip). The application of the proposed algorithm is illustrated by the calculation of the lifetime of the Ti-1Al-1Mn compact tension specimen under cyclic loading.

Extended q -Gaussian and q -exponential distributions from gamma random variables

NASA Astrophysics Data System (ADS)

Budini, Adrián A.

2015-05-01

The family of q -Gaussian and q -exponential probability densities fit the statistical behavior of diverse complex self-similar nonequilibrium systems. These distributions, independently of the underlying dynamics, can rigorously be obtained by maximizing Tsallis "nonextensive" entropy under appropriate constraints, as well as from superstatistical models. In this paper we provide an alternative and complementary scheme for deriving these objects. We show that q -Gaussian and q -exponential random variables can always be expressed as a function of two statistically independent gamma random variables with the same scale parameter. Their shape index determines the complexity q parameter. This result also allows us to define an extended family of asymmetric q -Gaussian and modified q -exponential densities, which reduce to the standard ones when the shape parameters are the same. Furthermore, we demonstrate that a simple change of variables always allows relating any of these distributions with a beta stochastic variable. The extended distributions are applied in the statistical description of different complex dynamics such as log-return signals in financial markets and motion of point defects in a fluid flow.

The Effect of Process Parameters and Tool Geometry on Thermal Field Development and Weld Formation in Friction Stir Welding of the Alloys AZ31 and AZ61

NASA Astrophysics Data System (ADS)

Zettler, R.; Blanco, A. C.; dos Santos, J. F.; Marya, S.

An increase in the use of magnesium (Mg) in the car manufacturing industry has raised questions concerning its weldability. Friction Stir Welding (FSW) has the advantage of achieving metallic bonding below that of the melting point of the base material thus avoiding many of the metallurgical problems associated with the solidification process. The present study presents the results of a development program carried out to investigate the response of Mg alloys AZ31 and AZ61 to different FSW tool geometries and process parameters. Temperature development across the weld zone was monitored and the produced welds have been subjected to microstructural analysis and mechanical testing. Defect free welds have been produced with optimised FSW-tool and parameters. The micro structure of the welded joint resulted in similar ductility and hardness levels as compared to that of the base material. The results also demonstrated that tool geometry plays a fundamental role in the response of the investigated alloys to the FSW process.

Periodic surface structure bifurcation induced by ultrafast laser generated point defect diffusion in GaAs

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

Abere, Michael J.; Yalisove, Steven M.; Torralva, Ben

2016-04-11

The formation of high spatial frequency laser induced periodic surface structures (HSFL) with period <0.3 λ in GaAs after irradiation with femtosecond laser pulses in air is studied. We have identified a point defect generation mechanism that operates in a specific range of fluences in semiconductors between the band-gap closure and ultrafast-melt thresholds that produces vacancy/interstitial pairs. Stress relaxation, via diffusing defects, forms the 350–400 nm tall and ∼90 nm wide structures through a bifurcation process of lower spatial frequency surface structures. The resulting HSFL are predominately epitaxial single crystals and retain the original GaAs stoichiometry.

Influence of processing in mercury and selenium vapor on the electrical properties of Cd /SUB x/ Hg /SUB 1-x/ Se, Zn /SUB x/ Hg /SUB 1-x/ Se solid solutions

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

Gavaleshko, N.P.; Khomyak, V.V.; Makogonenko, V.N.

1985-12-01

In order to determine the predominant intrinsic point defects in Cd /SUB x/ Hg /SUB 1-x/ Se and Zn /SUB x/ Hg /SUB 1-x/ Se solid solutions, the authors study the influence of annealing in mercury and selenium vapor on the carrier concentration and mobility. When the specimens are annealed in selenium vapor the electron concentration at first increases and then becomes constant. A theoretical analysis of the results obtained indicate that selenium vacancies are the predominant point defects in the solutions, and that the process of defect formation itself is quasiepitaxial.

Clinical and Radiological Regeneration of Large and Deep Osteochondral Defects of the Knee by Bone Augmentation Combined With Matrix-Guided Autologous Chondrocyte Transplantation.

PubMed

Zellner, Johannes; Grechenig, Stephan; Pfeifer, Christian G; Krutsch, Werner; Koch, Matthias; Welsch, Goetz; Scherl, Madeleine; Seitz, Johannes; Zeman, Florian; Nerlich, Michael; Angele, Peter

2017-11-01

Large osteochondral defects of the knee are a challenge for regenerative treatment. While matrix-guided autologous chondrocyte transplantation (MACT) represents a successful treatment for chondral defects, the treatment potential in combination with bone grafting by cancellous bone or bone block augmentation for large and deep osteochondral defects has not been evaluated. To evaluate 1- to 3-year clinical outcomes and radiological results on magnetic resonance imaging (MRI) after the treatment of large osteochondral defects of the knee with bone augmentation and MACT. Special emphasis is placed on different methods of bone grafting (cancellous bone grafting or bone block augmentation). Case series; Level of evidence, 4. Fifty-one patients were included. Five patients were lost to follow-up. This left 46 patients (mean age, 28.2 years) with a median follow-up time of 2 years. The 46 patients had 47 deep, large osteochondral defects of the knee joint (1 patient with bilateral defects; mean defect size, 6.7 cm 2 ). The origin of the osteochondral defects was osteochondritis dissecans (n = 34), osteonecrosis (n = 8), or subchondral cysts (n = 5). Depending on the depth, all defects were treated by cancellous bone grafting (defect depth ≤10 mm; n = 16) or bone block augmentation (defect depth >10 mm; n = 31) combined with MACT. Clinical outcomes were followed at 3 months, 6 months, 1 year, 2 years, and 3 years and evaluated using the International Knee Documentation Committee (IKDC) score and Cincinnati score. A magnetic resonance imaging (MRI) evaluation was performed at 1 and 2 years, and the magnetic resonance observation of cartilage repair tissue (MOCART) score with additional specific subchondral bone parameters (bone regeneration, bone signal quality, osteophytes, sclerotic areas, and edema) was analyzed. The clinical outcome scores revealed a significant increase at follow-up (6 months to 3 years) compared with the preclinical results. The median IKDC score increased from 42.6 preoperatively to 75.3 at 1 year, 79.7 at 2 years, and 84.3 at 3 years. The median Cincinnati score significantly increased from 39.8 preoperatively to 72.0 at 1 year, 78.0 at 2 years, and 80.3 at 3 years. The MRI evaluation revealed a MOCART score of 82.6 at 1 year without a deterioration at the later follow-up time point. Especially, the subchondral bone analysis showed successful regeneration. All bone blocks and cancellous bone grafts were integrated in the bony defects, and no chondrocyte transplant failure could be detected throughout the follow-up. Large and deep osteochondral defects of the knee joint can be treated successfully with bone augmentation and MACT. The treatment of shallow bony defects with cancellous bone grafting and deep bony defects with bone block augmentation shows promising results.

Genetic parameters of egg defects and egg quality in layer chickens.

PubMed

Wolc, A; Arango, J; Settar, P; O'Sullivan, N P; Olori, V E; White, I M S; Hill, W G; Dekkers, J C M

2012-06-01

Genetic parameters were estimated for egg defects, egg production, and egg quality traits. Eggs from 11,738 purebred brown-egg laying hens were classified as salable or as having one of the following defects: bloody, broken, calcium deposit, dirty, double yolk, misshapen, pee-wee, shell-less, and soft shelled. Egg quality included albumen height, egg weight, yolk weight, and puncture score. Body weight, age at sexual maturity, and egg production were also recorded. Heritability estimates of liability to defects using a threshold animal model were less than 0.1 for bloody and dirty; between 0.1 and 0.2 for pee-wee, broken, misshapen, soft shelled, and shell-less; and above 0.2 for calcium deposit and double yolk. Quality and production traits were more heritable, with estimates ranging from 0.29 (puncture score) to 0.74 (egg weight). High-producing hens had a lower frequency of egg defects. High egg weight and BW were associated with an increased frequency of double yolks, and to a lesser extent, with more shell quality defects. Estimates of genetic correlations among defect traits that were related to shell quality were positive and moderate to strong (0.24-0.73), suggesting that these could be grouped into one category or selection could be based on the trait with the highest heritability or that is easiest to measure. Selection against defective eggs would be more efficient by including egg defect traits in the selection criterion, along with egg production rate of salable eggs and egg quality traits.

First-principles study of structural, electronic, and optical properties of surface defects in GaAs(001) - β2(2x4)

NASA Astrophysics Data System (ADS)

Bacuyag, Dhonny; Escaño, Mary Clare Sison; David, Melanie; Tani, Masahiko

2018-06-01

We performed first-principles calculations based on density functional theory (DFT) to investigate the role of point defects in the structural, electronic, and optical properties of the GaAs(001)- β2(2x4). In terms of structural properties, AsGa is the most stable defect structure, consistent with experiments. With respect to the electronic structure, band structures revealed the existence of sub-band and midgap states for all defects. The induced sub-bands and midgap states originated from the redistributions of charges towards these defects and neighboring atoms. The presence of these point defects introduced deep energy levels characteristic of EB3 (0.97 eV), EL4 (0.52 eV), and EL2 (0.82 eV) for AsGa, GaAs, GaV, respectively. The optical properties are found to be strongly related to these induced gap states. The calculated onset values in the absorption spectra, corresponding to the energy gaps, confirmed the absorption below the known bulk band gap of 1.43 eV. These support the possible two-step photoabsorption mediated by midgap states as observed in experiments.

Novel association of VACTERL, neural tube defect and crossed renal ectopia: sonic hedgehog signaling: a point of coherence?

PubMed

Vaze, Dhananjay; Mahalik, Santosh; Rao, Katragadda L N

2012-12-01

The present case report describes two patients with a novel combination of VACTERL (vertebral, anorectal, cardiac, tracheoesophageal, renal, limb), neural tube defect and crossed renal ectopia. Though cases of VACTERL associated with crossed renal ectopia have been described, the present case report is the first to describe its combination with neural tube defect. The cases reported here are significant because central nervous system manifestations are scarce in VACTERL syndrome. The role of sonic hedgehog pathway has been proposed in VACTERL association and neural tube defects. Axial Sonic hedgehog signaling has also been implicated in the mediolateral positioning of the renal parenchyma. With this knowledge, the etiopathogenesis of this novel combination is discussed to highlight the role of sonic hedgehog signaling as a point of coherence. © 2011 The Authors. Congenital Anomalies © 2011 Japanese Teratology Society.

Soliton-impurity interaction in two Ablowitz-Ladik chains with different coupling

NASA Astrophysics Data System (ADS)

Kamburova, R. S.; Primatarowa, M. T.

2014-12-01

The interaction of solitons with point defects in a system of coupled Ablowitz- Ladik (AL) chains is studied numerically. The system is a discrete analog of coupled nonlinear Schrodinger equations. Two types of interchain coupling are investigated: one which admits reduction of the system to the standard integrable AL model (dispersive coupling) and one which couples opposite sites of the chains and does not admit reduction to the AL model (nondispersive coupling). The action of the two coupling types is additive and they can compensate each other in some cases. We have obtained that the single-peak bound soliton-defect solution (attractive impurity) is stable against perturbations, while the double-peak bound soliton-defect solution (repulsive impurity) is unstable and can be easily destroyed. Linear point defects do not influence the period of energy transfer and it is close to the period for the homogeneous case.

Application of constrained equilibrium thermodynamics to irradiated alloy systems

NASA Astrophysics Data System (ADS)

Holloway, James Paul; Stubbins, James F.

1984-05-01

Equilibrium thermodynamics are applied to systems with an excess of point defects to calculate the relative stability of phases. It is possible to model systems with supersaturation levels of vacancies and interstitials, such as those found under irradiation. The calculations reveal the extent to which phase compositional boundaries could shift when one phase or both in a two phase system contain an excess of point defects. Phase boundary shifts in the Ni-Si, Fe-Ni, Ni-Cr, and Fe-Cr systems are examined as a function of the number of excess defects in each phase. It is also found that the critical temperature of the sigma phase in the Fe-Cr system and the fcc-bcc transition in the Fe-Ni are sensitive to excess defect concentrations. These results may apply to local irradiation-induced phase transformations in the presence of solute segregation.

Microscale localization and isolation of light emitting imperfections in monocrystalline silicon solar cells

NASA Astrophysics Data System (ADS)

Gajdoš, Adam; Škvarenina, Lubomír.; Škarvada, Pavel; Macků, Robert

2017-12-01

An imperfections or defects may appear in fabricated monocrystalline solar cells. These microstructural imperfections could have impact on the parameters of whole solar cell. The research is divided into two parts, firstly, the detection and localization defects by using several techniques including current-voltage measurement, scanning probe microscopy (SPM), scanning electron microscope (SEM) and electroluminescence. Secondly, the defects isolation by a focused ion beam (FIB) milling and impact of a milling process on solar cells. The defect detection is realized by I-V measurement under reverse biased sample. For purpose of localization, advantage of the fact that defects or imperfections in silicon solar cells emit the visible and near infrared electroluminescence under reverse biased voltage is taken, and CCD camera measurement for macroscopic localization of these spots is applied. After rough macroscopic localization, microscopic localization by scanning probe microscopy combined with a photomultiplier (shadow mapping) is performed. Defect isolation is performed by a SEM equipped with the FIB instrument. FIB uses a beam of gallium ions which modifies crystal structure of a material and may affect parameters of solar cell. As a result, it is interesting that current in reverse biased sample with isolated defect is smaller approximately by 2 orders than current before isolation process.

Characteristics of Friction Stir Processed UHMW Polyethylene Based Composite

NASA Astrophysics Data System (ADS)

Hussain, G.; Khan, I.

2018-01-01

Ultra-high molecular weight polyethylene (UHMWPE) based composites are widely used in biomedical and food industries because of their biocompatibility and enhanced properties. The aim of this study was to fabricate UHMWPE / nHA composite through heat assisted Friction Stir Processing. The rotational speed (ω), feed rate (f), volume fraction of nHA (v) and shoulder temperature (T) were selected as the process parameters. Macroscopic and microscopic analysis revealed that these parameters have significant effects on the distribution of reinforcing material, defects formation and material mixing. Defects were observed especially at low levels of (ω, T) and high levels of (f, v). Low level of v with medium levels of other parameters resulted in better mixing and minimum defects. A 10% increase in strength with only 1% reduction in Percent Elongation was observed at the above set of conditions. Moreover, the resulted hardness of the composite was higher than that of the parent material.

Effect of ultrasonic cavitation on the diffusivity of a point defect in the passive film on formed Nb in 0.5 M HCl solution.

PubMed

Li, D G

2015-11-01

This work primarily focused on the influence of ultrasonic cavitation on the transport property of the point defect in the passive film on formed Nb in 0.5M HCl solution via electrochemical techniques based on the point defect model (PDM). The influence of ultrasonic cavitation on the composition and structure of the passive film was detected by X-ray photoelectron spectroscopy (XPS) and Auger electron spectroscopy (AES). The transport property of a point defect in the passive film was characterized by the diffusivity of the point defect (D0). The influences of the ultrasonic cavitation power, passivated time and the distance between horn bottom and sample surface on D0 were analyzed. The results demonstrated that the passive film formed on Nb was an n-type semiconductor with a donor density (ND) ranging from 10(19) cm(-3) to 10(20) cm(-3) in the case of static state, while the order of ND increased one to two times by applying ultrasonic cavitation during film formation. The diffusivity of the point defect (D0) in the passive film formed on Nb at 0.5 V for 1 h in a 0.5 M HCl solution in the static state was calculated to be 9.704×10(-18) cm(2) s(-1), and it increased to 1.255×10(-16) cm(2) s(-1), 7.259×10(-16) cm(2) s(-1) and 7.296×10(-15) cm(2) s(-1) when applying the 180 W, 270 W and 450 W ultrasonic cavitation powers during film formation. D0 increased with the increment of the ultrasonic cavitation power, and decreased with the increased in formation time and distance between the horn bottom and sample surface. AES results showed the film structure and composition were changed by applying the ultrasonic cavitation. XPS results revealed that the passive film was mainly composed of Nb2O5 in the static state, and the low valence Nb-oxide (NbO) appeared in the passive film except Nb2O5 in the case of applying a 270 W ultrasonic cavitation power. Copyright © 2015 Elsevier B.V. All rights reserved.

Transition mechanism of Stone-Wales defect in armchair edge (5,5) carbon nanotube

NASA Astrophysics Data System (ADS)

Setiadi, Agung; Suprijadi

2015-04-01

We performed first principles calculations of Stone-Wales (SW) defects in armchair edge (5,5) carbon nanotube (CNT) by the density functional theory (DFT). Stone Wales (SW) defect is one kind of topological defect on the CNT. There are two kind of SW defect on the armchair edge (5,5) CNT, such as longitudinal and circumference SW defect. Barrier energy in the formation of SW defects is a good consideration to become one of parameter in controlling SW defects on the CNT. Our calculation results that a longitudinal SW defect is more stable than circumference SW defect. However, the barrier energy of circumference SW defect is lower than another one. We applied Climbing Image Nudge Elastic Band (CI-NEB) method to find minimum energy path (MEP) and barrier energy for SW defect transitions. We also found that in the case of circumference SW defect, armchair edge (5,5) CNT become semiconductor with the band gap of 0.0544 eV.

Characterization of Deep and Shallow Levels in GaN

NASA Astrophysics Data System (ADS)

Wessels, Bruce

1997-03-01

The role of native defects and impurities in compensating n-type GaN was investigated. From the observed dependence of carrier concentration on dopant partial pressure the compensating acceptor in n-type material is attributed to the triply charged gallium vacancy. This is consistent with recent calculations on defect stability using density functional theory. The interaction of hydrogen and point defects in GaN was also investigated using FTIR. The role of these defects in compensation will be discussed.

Exploiting dimensionality and defect mitigation to create tunable microwave dielectrics

NASA Astrophysics Data System (ADS)

Lee, Che-Hui; Orloff, Nathan D.; Birol, Turan; Zhu, Ye; Goian, Veronica; Rocas, Eduard; Haislmaier, Ryan; Vlahos, Eftihia; Mundy, Julia A.; Kourkoutis, Lena F.; Nie, Yuefeng; Biegalski, Michael D.; Zhang, Jingshu; Bernhagen, Margitta; Benedek, Nicole A.; Kim, Yongsam; Brock, Joel D.; Uecker, Reinhard; Xi, X. X.; Gopalan, Venkatraman; Nuzhnyy, Dmitry; Kamba, Stanislav; Muller, David A.; Takeuchi, Ichiro; Booth, James C.; Fennie, Craig J.; Schlom, Darrell G.

2013-10-01

The miniaturization and integration of frequency-agile microwave circuits--relevant to electronically tunable filters, antennas, resonators and phase shifters--with microelectronics offers tantalizing device possibilities, yet requires thin films whose dielectric constant at gigahertz frequencies can be tuned by applying a quasi-static electric field. Appropriate systems such as BaxSr1-xTiO3 have a paraelectric-ferroelectric transition just below ambient temperature, providing high tunability. Unfortunately, such films suffer significant losses arising from defects. Recognizing that progress is stymied by dielectric loss, we start with a system with exceptionally low loss--Srn+1TinO3n+1 phases--in which (SrO)2 crystallographic shear planes provide an alternative to the formation of point defects for accommodating non-stoichiometry. Here we report the experimental realization of a highly tunable ground state arising from the emergence of a local ferroelectric instability in biaxially strained Srn+1TinO3n+1 phases with n>=3 at frequencies up to 125GHz. In contrast to traditional methods of modifying ferroelectrics--doping or strain--in this unique system an increase in the separation between the (SrO)2 planes, which can be achieved by changing n, bolsters the local ferroelectric instability. This new control parameter, n, can be exploited to achieve a figure of merit at room temperature that rivals all known tunable microwave dielectrics.

Luminescence from defects in GaN

NASA Astrophysics Data System (ADS)

Reshchikov, M. A.; Morkoç, H.

2006-04-01

We briefly review the luminescence properties of defects in GaN and focus on the most interesting defects. In particular, the blue luminescence band peaking at about 3 eV is assigned to different defects and even different types of transitions in undoped, Zn-, C-, and Mg-doped GaN. Another omnipresent luminescence band, the yellow luminescence band may have different origin in nearly dislocation-free freestanding GaN templates, undoped thin layers, and carbon-doped GaN. The Y4 and Y7 lines are caused by recombination at unidentified point defects captured by threading edge dislocations.

On the passive and semiconducting behavior of severely deformed pure titanium in Ringer's physiological solution at 37°C: A trial of the point defect model.

PubMed

Ansari, Ghazaleh; Fattah-Alhosseini, Arash

2017-06-01

The effects of sever plastic deformation through multi-pass accumulative roll bonding on the passive and semiconducting behavior of pure titanium is evaluated in Ringer's physiological solution at 37°C in the present paper. Produced results by polarization plots and electrochemical impedance spectroscopy measurements revealed a significant advance in the passive response of the nano-grained sample compared to that of the annealed pure titanium. Also, Mott-Schottky test results of the nano-grained pure titanium represented a lower donor density and reduced flat-band potential in the formed passive film in comparison with the annealed sample. Moreover, based on the Mott-Schottky analysis in conjunction with the point defect model, it was suggested that with increase in formation potential, the calculated donor density of both annealed and nano-grained samples decreases exponentially and the thickness of the passive film linearly increases. These observations were consistent with the point defect model predictions, considering that the point defects within the passive film are metal interstitials, oxygen vacancies, or both. From the viewpoint of passive and semiconducting behavior, nano-grained pure titanium appeared to be more suitable for implant applications in simulate human body environment compared to annealed pure titanium. Copyright © 2017 Elsevier B.V. All rights reserved.

First-principles study of uranium carbide: Accommodation of point defects and of helium, xenon, and oxygen impurities

NASA Astrophysics Data System (ADS)

Freyss, Michel

2010-01-01

Point defects and volatile impurities (helium, xenon, oxygen) in uranium monocarbide UC are studied by first-principles calculations. Preliminarily, bulk properties of UC and of two other uranium carbide phases, UC2 and U2C3 , are calculated in order to compare them to experimental data and to get confidence in the use of the generalized gradient approximation for this class of compounds. The subsequent study of different types of point defects shows that the carbon sublattice best accommodates the defects. The perturbation of the crystal structure induced by the defects is weak and the interaction between defects is found short range. Interstitial carbon dumbbells possibly play an important role in the diffusion of carbon atoms. The most favorable location of diluted helium, xenon, and oxygen impurities in the UC crystal lattice is then determined. The rare-gas atoms occupy preferably a uranium substitution site or a uranium site in a U-C bivacancy. But their incorporation in UC is, however, not energetically favorable, especially for xenon, suggesting their propensity to diffuse in the material and/or form bubbles. On the other hand, oxygen atoms are very favorably incorporated as diluted atoms in the UC lattice, confirming the easy oxidation of UC. The oxygen atoms preferably occupy a carbon substitution site or the carbon site of a U-C bivacancy. Our results are compared to available experimental data on UC and to similar studies by first-principles calculations for other carbides and nitrides with the rock-salt structure.

Positron annihilation and X-ray diffraction studies on tin oxide thin films

NASA Astrophysics Data System (ADS)

Prabakar, K.; Abhaya, S.; Krishnan, R.; Kalavathi, S.; Dash, S.; Jayapandian, J.; Amarendra, G.

2009-04-01

Positron annihilation spectroscopy along with glancing incidence X-ray diffraction have been used to investigate tin oxide thin films grown on Si by pulsed laser deposition. The films were prepared at room temperature and at 670 K under oxygen partial pressure. As-grown samples are amorphous and are found to contain large concentration of open volume sites (vacancy defects). Post-deposition annealing of as-grown samples at 970 K is found to drastically reduce the number of open volume sites and the film becomes crystalline. However, film grown under elevated temperature and under partial pressure of oxygen is found to exhibit a lower S-parameter, indicating lower defect concentration. Based on the analysis of experimental positron annihilation results, the defect-sensitive S-parameter and the overlayer thickness of tin oxide thin films are deduced. S- W correlation plots exhibit distinct positron trapping defect states in three samples.

Influence of Dopants in ZnO Films on Defects

NASA Astrophysics Data System (ADS)

Peng, Cheng-Xiao; Weng, Hui-Min; Zhang, Yang; Ma, Xing-Ping; Ye, Bang-Jiao

2008-12-01

The influence of dopants in ZnO films on defects is investigated by slow positron annihilation technique. The results show S that parameters meet SAl > Sun > SAg for Al-doped ZnO films, undoped and Ag-doped ZnO films. Zinc vacancies are found in all ZnO films with different dopants. According to S parameter and the same defect type, it can be induced that the zinc vacancy concentration is the highest in the Al-doped ZnO film, and it is the least in the Ag-doped ZnO film. When Al atoms are doped in the ZnO films grown on silicon substrates, Zn vacancies increase as compared to the undoped and Ag-doped ZnO films. The dopant concentration could determine the position of Fermi level in materials, while defect formation energy of zinc vacancy strongly depends on the position of Fermi level, so its concentration varies with dopant element and dopant concentration.

Small polarons and point defects in LaFeO3

NASA Astrophysics Data System (ADS)

Zhu, Zhen; Peelaers, Hartwin; van de Walle, Chris G.

The proton-conductive perovskite-type LaFeO3 is a promising negative-electrode material for Ni/metal-hydride (Ni-MH) batteries. It has a discharge capacity up to 530 mAhg-1 at 333 K, which is significantly higher than commercialized AB5-type alloys. To elucidate the underlying mechanism of this performance, we have investigated the structural and electronic properties of bulk LaFeO3, as well as the effect of point defects, using hybrid density functional methods. LaFeO3 is antiferromagnetic in the ground state with a band gap of 3.54 eV. Small hole and electron polarons can form through self- or point-defect-assisted trapping. We find that La vacancies and Sr substitutional on La sites are shallow acceptors with the induced holes trapped as small polarons, while O and Fe vacancies are deep defect centers. Hydrogen interstitials behave like shallow donors, with the donor electrons localized on nearby iron sites as electron polarons. With a large trapping energy, these polarons can act as electron or hole traps and affect the electrical performance of LaFeO3 as the negative electrode for Ni-MH batteries. We acknowledge DOE for financial support.

A technique of experimental and numerical analysis of influence of defects in the intraocular lens on the retinal image quality

NASA Astrophysics Data System (ADS)

Geniusz, Malwina; ZajÄ c, Marek

2016-09-01

Intraocular lens (IOL) is an artificial lens implanted into the eye in order to restore correct vision after the removal of natural lens cloudy due to cataract. The IOL prolonged stay in the eyeball causes the creation of different changes on the surface and inside the implant mainly in form of small-size local defects such as vacuoles and calcium deposites. Their presence worsens the imaging properties of the eye mainly due to occurence of scattered light thus deteriorating the vision quality of patients after cataract surgery. It is very difficult to study influence the effects of these changes on image quality in real patients. To avoid these difficulties two other possibilities were chosen: the analysis of the image obtained in an optomechanical eye model with artificially aged IOL as well as numerical calculation of the image characteristics while the eye lens is burdened with adequately modeled defects. In experiments the optomechanical model of an eye consisting of a glass "cornea", chamber filled with liquid where the IOL under investigation was inserted and a high resulution CCC detector serving as a "retina" was used. The Modulation Transfer Function (MTF) of such "eye" was evaluated on the basis of image of an edge. Experiments show that there is significant connection between ageing defects and decrease in MTF parameters. Numerical part was performed with a computer programme for optical imaging analysis (OpticStudio Professional, Zemax Professional from Radiant Zemax, LLC). On the basis of Atchison eye model with lens burdened with defects Modulation Transfer Functio was calculated. Particular parameters of defects used in a numerical model were based on own measurements. Numerical simulation also show significant connection between ageing defects and decrease of MTF parameters. With this technique the influence of types, density and distribution of local defect in the IOL on the retinal image quality can be evaluated quickly without the need of performing very difficult and even dangereous experiments on real human patients.

Effects of fO2, fH2O and aoxide on formation and density of extended planar defects in olivine

NASA Astrophysics Data System (ADS)

Burgess, K.; Cooper, R. F.

2011-12-01

Melt inclusions are used in geochemistry to inform our understanding of many physiochemical processes taking place in the mantle, such as melting, melt-rock interactions and magma mixing. Fundamental to this interpretation of melt inclusions is the assumption that they act as closed systems, i.e., they are chemically isolated after trapping and preserve primitive magma compositions. However, recent work indicates that volatiles (e.g., H and F) can be rapidly reset [Portnyagin et al., 2008], and the diffusion mechanisms and rates in tracer diffusion experiments, specifically of REEs, are a matter of some debate [Spandler and O'Neill, 2010; Cherniak, 2010]. The compendium of observations and experiments suggests a role of planar extended defects in effecting and affecting diffusion kinetics in olivine. Planar extended defects are the exothermic condensation of charged point defects into two-dimensional structures, their third dimension insufficient (i.e., sub-unit cell) to describe them as a unique phase. These planar defects, in a manner similar to mechanisms of "pipe" diffusion along dislocations and of grain boundary diffusion, can lead to measured diffusivities far greater than the lattice diffusivity, and their overall effect on flux is proportional to their spatial density [cf. Hart, 1957]. High-resolution TEM and AEM investigation of experimental olivine-basalt samples show the presence of planar defects near the olivine-melt interface, with the area fraction of the high-contrast defects in the images being greatest at high fO2 and/or fH2O while temperature has an effect on the defect dimensions but not total areal density. EDS analysis of the interface regions indicate high Ti/Ca and Ti/Al ratios compared to the glass; the stability of intercalated humite-type defects in olivine, a planar defect type found in some natural olivines [e.g., Risold et al., 2001; Hermann et al., 2007], is increased to higher temperature by the incorporation of Ti. Activities of oxides clearly affect the presence and density of the defects. Olivine-ilmenite experiments were also carried out in varying fO2 and fH2O conditions. Thermodynamic calculations for concentrations of point defects, defect association(s) and defect condensation in olivine can relate experimental data for measured diffusivities to discerning natural conditions where condensed-defect, fast-path diffusion in olivine could be significant. Planar extended defects can potentially play a role in the kinetics of deformation of olivine in the mantle, particularly as the condensation reaction lowers the activity of mobile point defects. Cherniak, Am. Mineral. 95 (2010) 362-368. Hart, Acta Met. 5 (1957) 597. Hermann et al., Contrib. Mineral. Petrol. 153 (2007) 417-428. Portnyagin et al., Earth Planet. Sci.Lett. 272 (2008) 541-552. Risold et al., Contrib. Mineral. Petrol. 142 (2001) 619-628. Spandler and O'Neill, Contrib. Mineral. Petrol. 159 (2010) 791-818.

Human intrabony defect regeneration with micro-grafts containing dental pulp stem cells: A randomized controlled clinical trial.

PubMed

Ferrarotti, Francesco; Romano, Federica; Gamba, Mara Noemi; Quirico, Andrea; Giraudi, Marta; Audagna, Martina; Aimetti, Mario

2018-05-19

The goal of this study was to evaluate if dental pulp stem cells (DPSCs) delivered into intrabony defects in a collagen scaffold would enhance the clinical and radiographic parameters of periodontal regeneration. In this randomized controlled trial, 29 chronic periodontitis patients presenting one deep intrabony defect and requiring extraction of one vital tooth were consecutively enrolled. Defects were randomly assigned to test or control treatments which both consisted of the use of minimally invasive surgical technique. The dental pulp of the extracted tooth was mechanically dissociated to obtain micro-grafts rich in autologous DPSCs. Test sites (n=15) were filled with micro-grafts seeded onto collagen sponge, whereas control sites (n=14) with collagen sponge alone. Clinical and radiographic parameters were recorded at baseline, 6 and 12 months postoperatively. Test sites exhibited significantly more PD reduction (4.9 mm versus 3.4 mm), CAL gain (4.5 versus 2.9 mm) and bone defect fill (3.9 versus 1.6 mm) than controls. Moreover, residual PD < 5 mm (93% versus 50%) and CAL gain ≥ 4 mm (73% versus 29%) was significantly more frequent in the test group. Application of DPSCs significantly improved clinical parameters of periodontal regeneration one year after treatment. This article is protected by copyright. All rights reserved. This article is protected by copyright. All rights reserved.

Helium bubbles aggravated defects production in self-irradiated copper

NASA Astrophysics Data System (ADS)

Wu, FengChao; Zhu, YinBo; Wu, Qiang; Li, XinZhu; Wang, Pei; Wu, HengAn

2017-12-01

Under the environment of high radiation, materials used in fission and fusion reactors will internally accumulate numerous lattice defects and bubbles. With extensive studies focused on bubble resolution under irradiation, the mutually effects between helium bubbles and displacement cascades in irradiated materials remain unaddressed. Therefore, the defects production and microstructure evolution under self-irradiation events in vicinity of helium bubbles are investigated by preforming large scale molecular dynamics simulations in single-crystal copper. When subjected to displacement cascades, distinguished bubble resolution categories dependent on bubble size are observed. With the existence of bubbles, radiation damage is aggravated with the increasing bubble size, represented as the promotion of point defects and dislocations. The atomic mechanisms of heterogeneous dislocation structures are attributed to different helium-vacancy cluster modes, transforming from the resolved gas trapped with vacancies to the biased absorption of vacancies by the over-pressured bubble. In both cases, helium impedes the recombination of point defects, leading to the accelerated formation of interstitial loops. The results and insight obtained here might contribute to understand the underlying mechanism of transmutant solute on the long-term evolution of irradiated materials.

Branching points in the low-temperature dipolar hard sphere fluid

NASA Astrophysics Data System (ADS)

Rovigatti, Lorenzo; Kantorovich, Sofia; Ivanov, Alexey O.; Tavares, José Maria; Sciortino, Francesco

2013-10-01

In this contribution, we investigate the low-temperature, low-density behaviour of dipolar hard-sphere (DHS) particles, i.e., hard spheres with dipoles embedded in their centre. We aim at describing the DHS fluid in terms of a network of chains and rings (the fundamental clusters) held together by branching points (defects) of different nature. We first introduce a systematic way of classifying inter-cluster connections according to their topology, and then employ this classification to analyse the geometric and thermodynamic properties of each class of defects, as extracted from state-of-the-art equilibrium Monte Carlo simulations. By computing the average density and energetic cost of each defect class, we find that the relevant contribution to inter-cluster interactions is indeed provided by (rare) three-way junctions and by four-way junctions arising from parallel or anti-parallel locally linear aggregates. All other (numerous) defects are either intra-cluster or associated to low cluster-cluster interaction energies, suggesting that these defects do not play a significant part in the thermodynamic description of the self-assembly processes of dipolar hard spheres.

Density Functional Calculations of Native Defects in CH 3 NH 3 PbI 3 : Effects of Spin–Orbit Coupling and Self-Interaction Error

DOE PAGES

Du, Mao-Hua

2015-04-02

We know that native point defects play an important role in carrier transport properties of CH3NH3PbI3. However, the nature of many important defects remains controversial due partly to the conflicting results reported by recent density functional theory (DFT) calculations. In this Letter, we show that self-interaction error and the neglect of spin–orbit coupling (SOC) in many previous DFT calculations resulted in incorrect positions of valence and conduction band edges, although their difference, which is the band gap, is in good agreement with the experimental value. Moreover, this problem has led to incorrect predictions of defect-level positions. Hybrid density functional calculations,more » which partially correct the self-interaction error and include the SOC, show that, among native point defects (including vacancies, interstitials, and antisites), only the iodine vacancy and its complexes induce deep electron and hole trapping levels inside of the band gap, acting as nonradiative recombination centers.« less

Neutron-induced defects in optical fibers

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

Rizzolo, S., E-mail: serena.rizzolo@univ-st-etienne.fr; Dipartimento di Fisica e Chimica, Università di Palermo, Palermo; and Areva Centre Technique, Le Creusot

2014-10-21

We present a study on 0.8 MeV neutron-induced defects up to fluences of 10{sup 17} n/cm{sup 2} in fluorine doped optical fibers by using electron paramagnetic resonance, optical absorption and confocal micro-luminescence techniques. Our results allow to address the microscopic mechanisms leading to the generation of Silica-related point-defects such as E', H(I), POR and NBOH Centers.

Periodontal repair in dogs: examiner reproducibility in the supraalveolar periodontal defect model.

PubMed

Koo, Ki-Tae; Polimeni, Giuseppe; Albandar, Jasim M; Wikesjö, Ulf M E

2004-06-01

Histometric assessments are routinely used to evaluate biologic events ascertained in histologic sections acquired from animal and human studies. The objective of this study was to evaluate the intra- and inter-examiner reproducibility of histometric assessments in the supraalveolar periodontal defect model. Histometric analysis using incandescent and polarized light microscopy, an attached digital camera system, and a PC-based image analysis system including a custom program for the supraalveolar periodontal defect model was performed on histologic sections acquired from one jaw quadrant in each of 12 dogs. The animals had received an experimental protocol including implantation of a coral biomaterial and guided tissue regeneration (GTR) barrier devices, and were evaluated following a 4-week healing interval. Histometric parameters were recorded and repeated within a 3-month interval by two examiners following brief training. Intra- and inter-examiner reproducibility was assessed using the intra-class correlation coefficient (ICC). Most parameters showed high intra-examiner ICCs. Parameters including defect height, connective tissue repair, bone regeneration (height/area), formation of a junctional epithelium, positioning of the GTR device, ankylosis, root resorption, and defect area yielded an ICC> or 0..9. The ICCs for bone density and biomaterial density were somewhat lower (0.8 and 0.7, respectively). The inter-examiner reproducibility was somewhat lower compared to the intra-examiner reproducibility. Nevertheless, the ICCs were generally high (ICC range: 0.6-0.9). Histometric evaluations in the supraalveolar periodontal defect model yield highly reproducible results, in particular when a single examiner performs the histometric measurements, even when the examiner was exposed to limited training.

Combining DFT, Cluster Expansions, and KMC to Model Point Defects in Alloys

NASA Astrophysics Data System (ADS)

Modine, N. A.; Wright, A. F.; Lee, S. R.; Foiles, S. M.; Battaile, C. C.; Thomas, J. C.; van der Ven, A.

In an alloy, defect energies are sensitive to the occupations of nearby atomic sites, which leads to a distribution of defect properties. When radiation-induced defects diffuse from their initially non-equilibrium locations, this distribution becomes time-dependent. The defects can become trapped in energetically favorable regions of the alloy leading to a diffusion rate that slows dramatically with time. Density Functional Theory (DFT) allows the accurate determination of ground state and transition state energies for a defect in a particular alloy environment but requires thousands of processing hours for each such calculation. Kinetic Monte-Carlo (KMC) can be used to model defect diffusion and the changing distribution of defect properties but requires energy evaluations for millions of local environments. We have used the Cluster Expansion (CE) formalism to ``glue'' together these seemingly incompatible methods. The occupation of each alloy site is represented by an Ising-like variable, and products of these variables are used to expand quantities of interest. Once a CE is fit to a training set of DFT energies, it allows very rapid evaluation of the energy for an arbitrary configuration, while maintaining the accuracy of the underlying DFT calculations. These energy evaluations are then used to drive our KMC simulations. We will demonstrate the application of our DFT/MC/KMC approach to model thermal and carrier-induced diffusion of intrinsic point defects in III-V alloys. 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. Department of Energy's National Nuclear Security Administration under Contract DE.

a Study of Oxygen Precipitation in Heavily Doped Silicon.

NASA Astrophysics Data System (ADS)

Graupner, Robert Kurt

Gettering of impurities with oxygen precipitates is widely used during the fabrication of semiconductors to improve the performance and yield of the devices. Since the effectiveness of the gettering process is largely dependent on the initial interstitial oxygen concentration, accurate measurements of this parameter are of considerable importance. Measurements of interstitial oxygen following thermal cycles are required for development of semiconductor fabrication processes and for research into the mechanisms of oxygen precipitate nucleation and growth. Efforts by industrial associations have led to the development of standard procedures for the measurement of interstitial oxygen in wafers. However practical oxygen measurements often do not satisfy the requirements of such standard procedures. An additional difficulty arises when the silicon wafer has a low resitivity (high dopant concentration). In such cases the infrared light used for the measurement is severely attenuated by the electrons of holes introduced by the dopant. Since such wafers are the substrates used for the production of widely used epitaxial wafers, this measurement problem is economically important. Alternative methods such as Secondary Ion Mass Spectroscopy or Gas Fusion Analysis have been developed to measure oxygen in these cases. However, neither of these methods is capable of distinguishing interstitial oxygen from precipitated oxygen as required for precipitation studies. In addition to the commercial interest in heavily doped silicon substrates, they are also of interest for research into the role of point defects in nucleation and precipitation processes. Despite considerable research effort, there is still disagreement concerning the type of point defect and its role in semiconductor processes. Studies of changes in the interstitial oxygen concentration of heavily doped and lightly doped silicon wafers could help clarify the role of point defects in oxygen nucleation and precipitation processes. This could lead to more effective control and use of oxygen precipitation for gettering. One of the principal purposes of this thesis is the extension of the infrared interstitial oxygen measurement technique to situations outside the measurement capacities of the standard technique. These situations include silicon slices exhibiting interfering precipitate absorption bands and heavily doped n-type silicon wafers. A new method is presented for correcting for the effect of multiple reflections in silicon wafers with optically rough surfaces. The technique for the measurement of interstitial oxygen in heavily doped n-type wafers is then used to perform a comparative study of oxygen precipitation in heavily antimony doped (.035 ohm-cm) silicon and lightly doped p-type silicon. A model is presented to quantitatively explain the observed suppression of defect formation in heavily doped n-type wafers.

The CiCs(SiI)n Defect in Silicon from a Density Functional Theory Perspective.

PubMed

Christopoulos, Stavros-Richard G; Sgourou, Efstratia N; Vovk, Ruslan V; Chroneos, Alexander; Londos, Charalampos A

2018-04-16

Carbon constitutes a significant defect in silicon (Si) as it can interact with intrinsic point defects and affect the operation of devices. In heavily irradiated Si containing carbon the initially produced carbon interstitial-carbon substitutional (C i C s ) defect can associate with self-interstitials (Si I 's) to form, in the course of irradiation, the C i C s (Si I ) defect and further form larger complexes namely, C i C s (Si I ) n defects, by the sequential trapping of self-interstitials defects. In the present study, we use density functional theory to clarify the structure and energetics of the C i C s (Si I ) n defects. We report that the lowest energy C i C s (Si I ) and C i C s (Si I )₂ defects are strongly bound with -2.77 and -5.30 eV, respectively.

Native defects in Tl 6SI 4: Density functional calculations

DOE PAGES

Shi, Hongliang; Du, Mao -Hua

2015-05-05

In this study, Tl 6SI 4 is a promising room-temperature semiconductor radiation detection material. Here, we report density functional calculations of native defects and dielectric properties of Tl 6SI 4. Formation energies and defect levels of native point defects and defect complexes are calculated. Donor-acceptor defect complexes are shown to be abundant in Tl 6SI 4. High resistivity can be obtained by Fermi level pinning by native donor and acceptor defects. Deep donors that are detrimental to electron transport are identified and methods to mitigate such problem are discussed. Furthermore, we show that mixed ionic-covalent character of Tl 6SI 4more » gives rise to enhanced Born effective charges and large static dielectric constant, which provides effective screening of charged defects and impurities.« less

Imaging Study of Multi-Crystalline Silicon Wafers Throughout the Manufacturing Process: Preprint

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

Johnston, S.; Yan, F.; Zaunbracher, K.

2011-07-01

Imaging techniques are applied to multi-crystalline silicon bricks, wafers at various process steps, and finished solar cells. Photoluminescence (PL) imaging is used to characterize defects and material quality on bricks and wafers. Defect regions within the wafers are influenced by brick position within an ingot and height within the brick. The defect areas in as-cut wafers are compared to imaging results from reverse-bias electroluminescence and dark lock-in thermography and cell parameters of near-neighbor finished cells. Defect areas are also characterized by defect band emissions. The defect areas measured by these techniques on as-cut wafers are shown to correlate to finishedmore » cell performance.« less

First-principles study of point defects at a semicoherent interface

DOE PAGES

Metsanurk, E.; Tamm, A.; Caro, A.; ...

2014-12-19

Most of the atomistic modeling of semicoherent metal-metal interfaces has so far been based on the use of semiempirical interatomic potentials. Here, we show that key conclusions drawn from previous studies are in contradiction with more precise ab-initio calculations. In particular we find that single point defects do not delocalize, but remain compact near the interfacial plane in Cu-Nb multilayers. Lastly, we give a simple qualitative explanation for this difference on the basis of the well known limited transferability of empirical potentials.

Method for reducing energy losses in laser crystals

DOEpatents

Atherton, L.J.; DeYoreo, J.J.; Roberts, D.H.

1992-03-24

A process for reducing energy losses in crystals is disclosed which comprises: a. heating a crystal to a temperature sufficiently high as to cause dissolution of microscopic inclusions into the crystal, thereby converting said inclusions into point-defects, and b. maintaining said crystal at a given temperature for a period of time sufficient to cause said point-defects to diffuse out of said crystal. Also disclosed are crystals treated by the process, and lasers utilizing the crystals as a source of light. 12 figs.

Method for reducing energy losses in laser crystals

DOEpatents

Atherton, L. Jeffrey; DeYoreo, James J.; Roberts, David H.

1992-01-01

A process for reducing energy losses in crystals is disclosed which comprises: a. heating a crystal to a temperature sufficiently high as to cause dissolution of microscopic inclusions into the crystal, thereby converting said inclusions into point-defects, and b. maintaining said crystal at a given temperature for a period of time sufficient to cause said point-defects to diffuse out of said crystal. Also disclosed are crystals treated by the process, and lasers utilizing the crystals as a source of light.

Functional characterization of novel genotypes and cellular oxidative stress studies in propionic acidemia.

PubMed

Gallego-Villar, Lorena; Pérez-Cerdá, Celia; Pérez, Belén; Abia, David; Ugarte, Magdalena; Richard, Eva; Desviat, Lourdes R

2013-09-01

Propionic acidemia (PA), caused by a deficiency of the mitochondrial biotin dependent enzyme propionyl-CoA carboxylase (PCC) is one of the most frequent organic acidurias in humans. PA is caused by mutations in either the PCCA or PCCB genes encoding the α- and β-subunits of the PCC enzyme which are assembled as an α6β6 dodecamer. In this study we have investigated the molecular basis of the defect in ten fibroblast samples from PA patients. Using homology modeling with the recently solved crystal structure of the PCC holoenzyme and a eukaryotic expression system we have analyzed the structural and functional effect of novel point mutations, also revealing a novel splice defect by minigene analysis. In addition, we have investigated the contribution of oxidative stress to cellular damage measuring reactive oxygen species (ROS) levels and apoptosis parameters in patient fibroblasts, as recent studies point to a secondary mitochondrial dysfunction as pathophysiological mechanism in this disorder. The results show an increase in intracellular ROS content compared to controls, correlating with the activation of the JNK and p38 signaling pathways. Highest ROS levels were present in cells harboring functionally null mutations, including one severe missense mutation. This work provides molecular insight into the pathogenicity of PA variants and indicates that oxidative stress may be a major contributing factor to the cellular damage, supporting the proposal of antioxidant strategies as novel supplementary therapy in this rare disease.

Non-supersymmetric Wilson loop in N = 4 SYM and defect 1d CFT

NASA Astrophysics Data System (ADS)

Beccaria, Matteo; Giombi, Simone; Tseytlin, Arkady A.

2018-03-01

Following Polchinski and Sully (arXiv:1104.5077), we consider a generalized Wilson loop operator containing a constant parameter ζ in front of the scalar coupling term, so that ζ = 0 corresponds to the standard Wilson loop, while ζ = 1 to the locally supersymmetric one. We compute the expectation value of this operator for circular loop as a function of ζ to second order in the planar weak coupling expansion in N = 4 SYM theory. We then explain the relation of the expansion near the two conformal points ζ = 0 and ζ = 1 to the correlators of scalar operators inserted on the loop. We also discuss the AdS5 × S 5 string 1-loop correction to the strong-coupling expansion of the standard circular Wilson loop, as well as its generalization to the case of mixed boundary conditions on the five-sphere coordinates, corresponding to general ζ. From the point of view of the defect CFT1 defined on the Wilson line, the ζ-dependent term can be seen as a perturbation driving a RG flow from the standard Wilson loop in the UV to the supersymmetric Wilson loop in the IR. Both at weak and strong coupling we find that the logarithm of the expectation value of the standard Wilson loop for the circular contour is larger than that of the supersymmetric one, which appears to be in agreement with the 1d analog of the F-theorem.

Molecular-dynamics simulation of a model with incommensurate phases

NASA Astrophysics Data System (ADS)

Parlinski, Krzysztof

1987-06-01

Two-dimensional models of displacive and order-disorder behavior, in the form of crystallites with free boundary conditions and with one-dimensional incommensurate and/or commensurate phases, have been studied using the molecular-dynamics method. The incommensurate phase can be characterized with any wave vector by the appropriate choice of potential-energy parameters. The ground-state devil's staircases of the models are complete. By a series of cooling runs the phase diagram is established. The map of the particle configuration, a result of the cooling run, formed a nonideal incommensurate phase. In the diffraction pattern of that configuration the intensities of the satellites, especially those of higher order, are considerably lower. The displacive system shows a soft, underdamped phonon mode, which with lowering temperature condenses at the critical wave vector, producing the incommensurate phase, in which the phase and amplitude modes are observed. The phase-mode dispersion curve does not show a gap. Adding 2% point defects to the system does not influence the phase and amplitude modes. The kinetics of the variation of the wave-vector modulation of the incommensurate phase has also been studied. The relevant non- equilibrium devil's staircase exhibits quasisteps at irrational numbers which are attributed to the nucleation and growth of new incommensurate periods observed as a stripple. Examples of nucleation inside and at the edges of the crystallite are given. Point defects hinder the propagation of the deperiodization line which borders the stripple.

Detection of defects in formed sheet metal using medial axis transformation

NASA Astrophysics Data System (ADS)

Murmu, Naresh C.; Velgan, Roman

2003-05-01

In the metal forming processes, the sheet metals are often prone to various defects such as thinning, dents, wrinkles etc. In the present manufacturing environments with ever increasing demand of higher quality, detecting the defects of formed sheet metal using an effective and objective inspection system is the foremost norm to remain competitive in market. The defect detection using optical techniques aspire to satisfy its needs to be non-contact and fast. However, the main difficulties to achieve this goal remain essentially on the development of efficient evaluation technique and accurate interpretation of extracted data. The defect like thinning is detected by evaluating the deviations of the thickness in the formed sheet metal against its nominal value. The present evaluation procedure for determination of thickness applied on the measurements data is not without deficiency. To improve this procedure, a new evaluation approach based on medial axis transformation is proposed here. The formed sheet metals are digitized using fringe projection systems in different orientations, and afterwards registered into one coordinate frame. The medial axis transformation (MAT) is applied on the point clouds, generating the point clouds of MAT. This data is further processed and medial surface is determined. The thinning defect is detected by evaluating local wall thickness and other defects like wrinkles are determined using the shape recognition on the medial surface. The applied algorithm is simple, fast and robust.

The Endocytic Adaptor Eps15 Controls Marginal Zone B Cell Numbers

PubMed Central

Pozzi, Benedetta; Amodio, Stefania; Lucano, Caterina; Sciullo, Anna; Ronzoni, Simona; Castelletti, Daniela; Adler, Thure; Treise, Irina; Betsholtz, Ingrid Holmberg; Rathkolb, Birgit; Busch, Dirk H.; Wolf, Eckhard; Fuchs, Helmut; Gailus-Durner, Valérie; de Angelis, Martin Hrabě; Betsholtz, Christer; Casola, Stefano; Di Fiore, Pier Paolo; Offenhäuser, Nina

2012-01-01

Eps15 is an endocytic adaptor protein involved in clathrin and non-clathrin mediated endocytosis. In Caenorhabditis elegans and Drosophila melanogaster lack of Eps15 leads to defects in synaptic vesicle recycling and synapse formation. We generated Eps15-KO mice to investigate its function in mammals. Eps15-KO mice are born at the expected Mendelian ratio and are fertile. Using a large-scale phenotype screen covering more than 300 parameters correlated to human disease, we found that Eps15-KO mice did not show any sign of disease or neural deficits. Instead, altered blood parameters pointed to an immunological defect. By competitive bone marrow transplantation we demonstrated that Eps15-KO hematopoietic precursor cells were more efficient than the WT counterparts in repopulating B220+ bone marrow cells, CD19− thymocytes and splenic marginal zone (MZ) B cells. Eps15-KO mice showed a 2-fold increase in MZ B cell numbers when compared with controls. Using reverse bone marrow transplantation, we found that Eps15 regulates MZ B cell numbers in a cell autonomous manner. FACS analysis showed that although MZ B cells were increased in Eps15-KO mice, transitional and pre-MZ B cell numbers were unaffected. The increase in MZ B cell numbers in Eps15 KO mice was not dependent on altered BCR signaling or Notch activity. In conclusion, in mammals, the endocytic adaptor protein Eps15 is a regulator of B-cell lymphopoiesis. PMID:23226392

An Aggregated Method for Determining Railway Defects and Obstacle Parameters

NASA Astrophysics Data System (ADS)

Loktev, Daniil; Loktev, Alexey; Stepanov, Roman; Pevzner, Viktor; Alenov, Kanat

2018-03-01

The method of combining algorithms of image blur analysis and stereo vision to determine the distance to objects (including external defects of railway tracks) and the speed of moving objects-obstacles is proposed. To estimate the deviation of the distance depending on the blur a statistical approach, logarithmic, exponential and linear standard functions are used. The statistical approach includes a method of estimating least squares and the method of least modules. The accuracy of determining the distance to the object, its speed and direction of movement is obtained. The paper develops a method of determining distances to objects by analyzing a series of images and assessment of depth using defocusing using its aggregation with stereoscopic vision. This method is based on a physical effect of dependence on the determined distance to the object on the obtained image from the focal length or aperture of the lens. In the calculation of the blur spot diameter it is assumed that blur occurs at the point equally in all directions. According to the proposed approach, it is possible to determine the distance to the studied object and its blur by analyzing a series of images obtained using the video detector with different settings. The article proposes and scientifically substantiates new and improved existing methods for detecting the parameters of static and moving objects of control, and also compares the results of the use of various methods and the results of experiments. It is shown that the aggregate method gives the best approximation to the real distances.

Computer programs for eddy-current defect studies

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

Pate, J. R.; Dodd, C. V.

Several computer programs to aid in the design of eddy-current tests and probes have been written. The programs, written in Fortran, deal in various ways with the response to defects exhibited by four types of probes: the pancake probe, the reflection probe, the circumferential boreside probe, and the circumferential encircling probe. Programs are included which calculate the impedance or voltage change in a coil due to a defect, which calculate and plot the defect sensitivity factor of a coil, and which invert calculated or experimental readings to obtain the size of a defect. The theory upon which the programs aremore » based is the Burrows point defect theory, and thus the calculations of the programs will be more accurate for small defects. 6 refs., 21 figs.« less

Design and analysis of forward and reverse models for predicting defect accumulation, defect energetics, and irradiation conditions

DOE PAGES

Stewart, James A.; Kohnert, Aaron A.; Capolungo, Laurent; ...

2018-03-06

The complexity of radiation effects in a material’s microstructure makes developing predictive models a difficult task. In principle, a complete list of all possible reactions between defect species being considered can be used to elucidate damage evolution mechanisms and its associated impact on microstructure evolution. However, a central limitation is that many models use a limited and incomplete catalog of defect energetics and associated reactions. Even for a given model, estimating its input parameters remains a challenge, especially for complex material systems. Here, we present a computational analysis to identify the extent to which defect accumulation, energetics, and irradiation conditionsmore » can be determined via forward and reverse regression models constructed and trained from large data sets produced by cluster dynamics simulations. A global sensitivity analysis, via Sobol’ indices, concisely characterizes parameter sensitivity and demonstrates how this can be connected to variability in defect evolution. Based on this analysis and depending on the definition of what constitutes the input and output spaces, forward and reverse regression models are constructed and allow for the direct calculation of defect accumulation, defect energetics, and irradiation conditions. Here, this computational analysis, exercised on a simplified cluster dynamics model, demonstrates the ability to design predictive surrogate and reduced-order models, and provides guidelines for improving model predictions within the context of forward and reverse engineering of mathematical models for radiation effects in a materials’ microstructure.« less

Design and analysis of forward and reverse models for predicting defect accumulation, defect energetics, and irradiation conditions

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

Stewart, James A.; Kohnert, Aaron A.; Capolungo, Laurent

The complexity of radiation effects in a material’s microstructure makes developing predictive models a difficult task. In principle, a complete list of all possible reactions between defect species being considered can be used to elucidate damage evolution mechanisms and its associated impact on microstructure evolution. However, a central limitation is that many models use a limited and incomplete catalog of defect energetics and associated reactions. Even for a given model, estimating its input parameters remains a challenge, especially for complex material systems. Here, we present a computational analysis to identify the extent to which defect accumulation, energetics, and irradiation conditionsmore » can be determined via forward and reverse regression models constructed and trained from large data sets produced by cluster dynamics simulations. A global sensitivity analysis, via Sobol’ indices, concisely characterizes parameter sensitivity and demonstrates how this can be connected to variability in defect evolution. Based on this analysis and depending on the definition of what constitutes the input and output spaces, forward and reverse regression models are constructed and allow for the direct calculation of defect accumulation, defect energetics, and irradiation conditions. Here, this computational analysis, exercised on a simplified cluster dynamics model, demonstrates the ability to design predictive surrogate and reduced-order models, and provides guidelines for improving model predictions within the context of forward and reverse engineering of mathematical models for radiation effects in a materials’ microstructure.« less

Resist process optimization for further defect reduction

NASA Astrophysics Data System (ADS)

Tanaka, Keiichi; Iseki, Tomohiro; Marumoto, Hiroshi; Takayanagi, Koji; Yoshida, Yuichi; Uemura, Ryouichi; Yoshihara, Kosuke

2012-03-01

Defect reduction has become one of the most important technical challenges in device mass-production. Knowing that resist processing on a clean track strongly impacts defect formation in many cases, we have been trying to improve the track process to enhance customer yield. For example, residual type defect and pattern collapse are strongly related to process parameters in developer, and we have reported new develop and rinse methods in the previous papers. Also, we have reported the optimization method of filtration condition to reduce bridge type defects, which are mainly caused by foreign substances such as gels in resist. Even though we have contributed resist caused defect reduction in past studies, defect reduction requirements continue to be very important. In this paper, we will introduce further process improvements in terms of resist defect reduction, including the latest experimental data.

Efficacy of platelet rich fibrin in the treatment of human intrabony defects with or without bone graft: A randomized controlled trial

PubMed Central

Chandradas, Nikhil D.; Ravindra, Shivamurthy; Rangaraju, Vivekananda M.; Jain, Sheetal; Dasappa, Shivaprasad

2016-01-01

Aim: To evaluate the efficacy of platelet rich fibrin (PRF) with or without bone graft [demineralized bone matrix (DBM) graft] in the treatment of intrabony defects based on clinical and radiographic parameters. Materials and Methods: Thirty six intrabony defects in 36 patients were randomly divided into three different groups and were treated with group A (PRF with DBM) or group B (PRF alone) or group C [open flap debridement (OFD)]. Clinical parameters such as plaque index (PI), gingival index (GI), probing depth (PD), relative attachment level (RAL), and gingival recession (GR) were assessed at baseline and 9 months postoperatively; radiographic parameters such as linear bone growth (LBG) and percentage in bone fill (%BF) were calculated by using the image analysis software. Comparisons of groups were analyzed using Kruskal–Wallis analysis of variance test. Pair-wise comparison of groups was done by Mann-Whitney U test. Results: Mean PD reduction and RAL gain were greater in group A (4.25 ± 1.48, 3.92 ± 0.90) and group B (3.82 ± 0.75, 3.27 ± 0.65) than control (3.00 ± 1.21, 2.25 ± 0.62). Furthermore, statistically significant improvement in LBG and %BF was found in group A (3.47 ± 0.53, 61.53 ± 4.54) compared to group B (2.55 ± 0.61, 49.60 ± 14.08) and group C (1.21 ± 0.80, 24.69 ± 15.59). Conclusions: The study demonstrated that PRF improves clinical and radiological parameters compared to OFD alone in intrabony defects. Addition of DBM enhances the effects of PRF in RAL gain and radiographic defect fill. PMID:27652249

Warpage minimization on wheel caster by optimizing process parameters using response surface methodology (RSM)

NASA Astrophysics Data System (ADS)

Safuan, N. S.; Fathullah, M.; Shayfull, Z.; Nasir, S. M.; Hazwan, M. H. M.

2017-09-01

In injection moulding process, it is important to keep the productivity increase constantly with least of waste produced such as warpage defect. Thus, this study is concerning on minimizing warpage defect on wheel caster part. Apart from eliminating product wastes, this project also giving out best optimization techniques using response surface methodology. This research studied on five parameters A-packing pressure, B-packing time, C-mold temperature, D-melting temperature and E-cooling time. The optimization showed that packing pressure is the most significant parameter. Warpage have been improved 42.64% from 0.6524 mm to 0.3742mm.

Ab initio Computations of the Electronic, Mechanical, and Thermal Properties of Ultra High Temperature Ceramics (UHTC) ZrB2 and HfB2

NASA Technical Reports Server (NTRS)

Lawson, John W.; Bauschlicher, Charles W.; Daw, Murray

2011-01-01

Refractory materials such as metallic borides, often considered as ultra high temperature ceramics (UHTC), are characterized by high melting point, high hardness, and good chemical inertness. These materials have many applications which require high temperature materials that can operate with no or limited oxidation. Ab initio, first principles methods are the most accurate modeling approaches available and represent a parameter free description of the material based on the quantum mechanical equations. Using these methods, many of the intrinsic properties of these material can be obtained. We performed ab initio calculations based on density functional theory for the UHTC materials ZrB2 and HfB2. Computational results are presented for structural information (lattice constants, bond lengths, etc), electronic structure (bonding motifs, densities of states, band structure, etc), thermal quantities (phonon spectra, phonon densities of states, specific heat), as well as information about point defects such as vacancy and antisite formation energies.

Experimental study on slow flexural waves around the defect modes in a phononic crystal beam using fiber Bragg gratings

NASA Astrophysics Data System (ADS)

Chuang, Kuo-Chih; Zhang, Zhi-Qiang; Wang, Hua-Xin

2016-12-01

This work experimentally studies influences of the point defect modes on the group velocity of flexural waves in a phononic crystal Timoshenko beam. Using the transfer matrix method with a supercell technique, the band structures and the group velocities around the defect modes are theoretically obtained. Particularly, to demonstrate the existence of the localized defect modes inside the band gaps, a high-sensitivity fiber Bragg grating sensing system is set up and the displacement transmittance is measured. Slow propagation of flexural waves via defect coupling in the phononic crystal beam is then experimentally demonstrated with Hanning windowed tone burst excitations.

Growth of defect-free GaAsSbN axial nanowires via self-catalyzed molecular beam epitaxy

NASA Astrophysics Data System (ADS)

Sharma, Manish; Deshmukh, Prithviraj; Kasanaboina, Pavan; Reynolds, C. Lewis, Jr.; Liu, Yang; Iyer, Shanthi

2017-12-01

Bandgap reduction of 10% by incorporation of a dilute amount of N is reported for the first time, in axial GaAsSb nanowires (NWs) grown on Si (111) via Ga-assisted molecular beam epitaxy. Impact of N incorporation on the surface morphology, NW growth kinetics, and their structural and optical properties were examined. Dilute nitride NWs with Sb composition of 7 at% did not exhibit any noticeable planar defects, as revealed by the absence of satellite twin peaks in the selected-area diffraction pattern and high-resolution transmission electron microscopy imaging. Point defects were also minimal in as-grown dilute nitride NWs, as ascertained from the comparison of low-temperature photoluminescence spectra as well as the shape and shift of Raman modes, with in situ annealed NWs in different ambients. Evidence of enhanced incorporation of N was found in the NWs in situ annealed in N ambient, but with deteriorated optical quality due to simultaneous creation of N-induced defects. The lack of any noticeable defects in the as-grown GaAsSbN NWs demonstrates the advantage of the vapor-liquid-solid mechanism responsible for growth of axial configuration over the vapor-solid growth mechanism for core-shell NWs as well as their thin film counterpart, which commonly exhibit N-induced point defects.

Constructing the GW self-energy of a point defect from the perfect crystal and the near neighborhood of the defect

NASA Astrophysics Data System (ADS)

Skachkov, Dmitry; van Schilfgaarde, Mark; Lambrecht, Walter

The full-potential linearized muffin-tin orbital method allows for a real space representation of the GW or quasi-particle self-consistent (QS)GW self-energy ΣR , L ; R' + T , L'. This can be used to construct the self-energy matrix for a point defect system in a large supercell from that of the perfect crystal in the primitive cell and the self-energy of the defect site and its near neighborhood, obtained self-consistently in a smaller supercell. At the interface between both regions we can average the two types of ΣR , L ; R' + T , L' matrix blocks. The result relies on the limited range of the self-energy matrix in real space. It means that we can calculate the quasiparticle energy levels of the defect system at essentially the cost of a DFT calculation and a few QSGW calculations for relatively small systems. The approach presently focuses on quasiparticle energy levels of band structures of the defect system rather than total energies. We will present test results for AsGa\\ in GaAs, ZnGe in ZnGeN2, NO, VO, VZn, and NO - VZn in ZnO. Supported by the US-DOE-BES under Grant No. DE-SC0008933.

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

Basu, Banasri; Bandyopadhyay, Pratul; Majumdar, Priyadarshi

We have studied quantum phase transition induced by a quench in different one-dimensional spin systems. Our analysis is based on the dynamical mechanism which envisages nonadiabaticity in the vicinity of the critical point. This causes spin fluctuation which leads to the random fluctuation of the Berry phase factor acquired by a spin state when the ground state of the system evolves in a closed path. The two-point correlation of this phase factor is associated with the probability of the formation of defects. In this framework, we have estimated the density of defects produced in several one-dimensional spin chains. At themore » critical region, the entanglement entropy of a block of L spins with the rest of the system is also estimated which is found to increase logarithmically with L. The dependence on the quench time puts a constraint on the block size L. It is also pointed out that the Lipkin-Meshkov-Glick model in point-splitting regularized form appears as a combination of the XXX model and Ising model with magnetic field in the negative z axis. This unveils the underlying conformal symmetry at criticality which is lost in the sharp point limit. Our analysis shows that the density of defects as well as the scaling behavior of the entanglement entropy follows a universal behavior in all these systems.« less

ON THE DEGREE OF CONVERSION AND COEFFICIENT OF THERMAL EXPANSION OF A SINGLE FIBER COMPOSITE USING A FBG SENSOR

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

Lai, M.; Botsis, J.; Coric, D.

2008-08-28

The increasing needs of extending the lifetime in high-technology fields, such as space and aerospace, rail transport and naval systems, require quality enhancing of the composite materials either from a processing standing point or in the sense of resistance to service conditions. It is well accepted that the final quality of composite materials and structures is strongly influenced by processing parameters like curing and post-curing temperatures, rate of heating and cooling, applied vacuum, etc. To optimize manufacturing cycles, residual strains evolution due to chemical shrinkage and other physical parameters of the constituent materials must be characterized in situ. Such knowledgemore » can lead to a sensible reduction in defects and to improved physical and mechanical properties of final products. In this context continuous monitoring of strains distribution developed during processing is important in understanding and retrieving components' and materials' characteristics such as local strains gradients, degree of curing, coefficient of thermal expansion, moisture absorption, etc.« less

Disorder-induced losses in photonic crystal waveguides with line defects.

PubMed

Gerace, Dario; Andreani, Lucio Claudio

2004-08-15

A numerical analysis of extrinsic diffraction losses in two-dimensional photonic crystal slabs with line defects is reported. To model disorder, a Gaussian distribution of hole radii in the triangular lattice of airholes is assumed. The extrinsic losses below the light line increase quadratically with the disorder parameter, decrease slightly with increasing core thickness, and depend weakly on the hole radius. For typical values of the disorder parameter the calculated loss values of guided modes below the light line compare favorably with available experimental results.

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.

Design principles for radiation-resistant solid solutions

NASA Astrophysics Data System (ADS)

Schuler, Thomas; Trinkle, Dallas R.; Bellon, Pascal; Averback, Robert

2017-05-01

We develop a multiscale approach to quantify the increase in the recombined fraction of point defects under irradiation resulting from dilute solute additions to a solid solution. This methodology provides design principles for radiation-resistant materials. Using an existing database of solute diffusivities, we identify Sb as one of the most efficient solutes for this purpose in a Cu matrix. We perform density-functional-theory calculations to obtain binding and migration energies of Sb atoms, vacancies, and self-interstitial atoms in various configurations. The computed data informs the self-consistent mean-field formalism to calculate transport coefficients, allowing us to make quantitative predictions of the recombined fraction of point defects as a function of temperature and irradiation rate using homogeneous rate equations. We identify two different mechanisms according to which solutes lead to an increase in the recombined fraction of point defects; at low temperature, solutes slow down vacancies (kinetic effect), while at high temperature, solutes stabilize vacancies in the solid solution (thermodynamic effect). Extension to other metallic matrices and solutes are discussed.

The influence of point defects on the thermal conductivity of AlN crystals

NASA Astrophysics Data System (ADS)

Rounds, Robert; Sarkar, Biplab; Alden, Dorian; Guo, Qiang; Klump, Andrew; Hartmann, Carsten; Nagashima, Toru; Kirste, Ronny; Franke, Alexander; Bickermann, Matthias; Kumagai, Yoshinao; Sitar, Zlatko; Collazo, Ramón

2018-05-01

The average bulk thermal conductivity of free-standing physical vapor transport and hydride vapor phase epitaxy single crystal AlN samples with different impurity concentrations is analyzed using the 3ω method in the temperature range of 30-325 K. AlN wafers grown by physical vapor transport show significant variation in thermal conductivity at room temperature with values ranging between 268 W/m K and 339 W/m K. AlN crystals grown by hydride vapor phase epitaxy yield values between 298 W/m K and 341 W/m K at room temperature, suggesting that the same fundamental mechanisms limit the thermal conductivity of AlN grown by both techniques. All samples in this work show phonon resonance behavior resulting from incorporated point defects. Samples shown by optical analysis to contain carbon-silicon complexes exhibit higher thermal conductivity above 100 K. Phonon scattering by point defects is determined to be the main limiting factor for thermal conductivity of AlN within the investigated temperature range.

Elementary model of severe plastic deformation by KoBo process

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

Gusak, A.; Storozhuk, N.; Danielewski, M., E-mail: daniel@agh.edu.pl

2014-01-21

Self-consistent model of generation, interaction, and annihilation of point defects in the gradient of oscillating stresses is presented. This model describes the recently suggested method of severe plastic deformation by combination of pressure and oscillating rotations of the die along the billet axis (KoBo process). Model provides the existence of distinct zone of reduced viscosity with sharply increased concentration of point defects. This zone provides the high extrusion velocity. Presented model confirms that the Severe Plastic Deformation (SPD) in KoBo may be treated as non-equilibrium phase transition of abrupt drop of viscosity in rather well defined spatial zone. In thismore » very zone, an intensive lateral rotational movement proceeds together with generation of point defects which in self-organized manner make rotation possible by the decrease of viscosity. The special properties of material under KoBo version of SPD can be described without using the concepts of nonequilibrium grain boundaries, ballistic jumps and amorphization. The model can be extended to include different SPD processes.« less

Oxygen self-diffusion in ThO 2 under pressure: Connecting point defect parameters with bulk properties

DOE PAGES

Cooper, Michael William D.; Fitzpatrick, M. E.; Tsoukalas, L. H.; ...

2016-06-06

ThO 2 is a candidate material for use in nuclear fuel applications and as such it is important to investigate its materials properties over a range of temperatures and pressures. In the present study molecular dynamics calculations are used to calculate elastic and expansivity data. These are used in the framework of a thermodynamic model, the cBΩ model, to calculate the oxygen self-diffusion coefficient in ThO 2 over a range of pressures (–10–10 GPa) and temperatures (300–1900 K). As a result, increasing the hydrostatic pressure leads to a significant reduction in oxygen self-diffusion. Conversely, negative hydrostatic pressure significantly enhances oxygenmore » self-diffusion.« less

Evaluation of Guided Bone Regeneration around Oral Implants over Different Healing Times Using Two Different Bovine Bone Materials: A Randomized, Controlled Clinical and Histological Investigation.

PubMed

Kohal, Ralf Joachim; Straub, Lisa Marie; Wolkewitz, Martin; Bächle, Maria; Patzelt, Sebastian Berthold Maximilian

2015-10-01

To evaluate the potential of two bone substitute materials and the influence of different healing periods in guided bone regeneration therapy of osseous defects around implants. Twenty-four edentulous patients received implants in the region of the lost lower incisors. Around two standardized osseous defects were created, treated either with a 50:50 mixture of PepGen P-15® and OsteoGraf®/N-700 (test group) or with BioOss® (control group), and covered with titanium membranes. After healing periods of 2, 4, 6, or 9 months, the implants were removed together with the surrounding bone and subsequently prepared for histological evaluations. Defect depths in both groups showed a clinical reduction after intervention. The histologically measured distance from the implant shoulder to the first point of bone-implant contact (BIC) after treatment did not differ between the two groups. The healing time influenced the level of the first point of BIC, with a longer healing period producing a more coronal first point of BIC. A greater percentage BIC and a higher fraction of mineralized bone were found in the pristine bone area compared with the augmented defect area. It can be concluded that in the treatment of osseous defects around oral implants, both materials were equally effective bone substitute materials when used in combination with guided bone regeneration. © 2014 Wiley Periodicals, Inc.

Long-Term Results Comparing Xenogeneic Collagen Matrix and Autogenous Connective Tissue Grafts With Coronally Advanced Flaps for Treatment of Dehiscence-Type Recession Defects.

PubMed

McGuire, Michael K; Scheyer, E Todd

2016-03-01

Although connective tissue grafts with coronally advanced flaps (CTG + CAF) have been deemed the gold standard for recession defect treatment, to provide adequate recession coverage, the periodontal profession continues to pursue lower-morbidity, patient-preferred substitutes that are more convenient and of unlimited supply. Using a randomized, controlled, and masked contralateral comparison of matched-pair, within-patient recession defects, collagen matrix (CMX) + CAF therapy was compared with CTG + CAF at 6 months and 5 years. The primary efficacy endpoint was percentage of root coverage (RC). Secondary efficacy parameters included width of keratinized tissue (KTw), probing depth (PD), clinical attachment level (CAL), clinician rating of color and texture compared with surrounding tissues, and patient esthetic satisfaction. Seventeen patients were available for the 5-year recall. Mean RC between 6 months and 5 years changed from 89.5% to 77.6% for CMX + CAF test sites and 97.5% to 95.5% for CTG + CAF control sites. KTw averaged >3 mm for both test and control sites at 5 years. PD was equivalent at all time points. The 6-month to 5-year changes for RC, KTw, and PD were not significantly different between therapies. CAL change from 6 months to 5 years was greater for CTG + CAF (0.26 mm) than CMX + CAF (-0.21 mm). Tissue color match to surrounding tissues remained similar for both therapies throughout the study. There was a difference in tissue texture at both 6 months and 5 years, with CMX + CAF sites tending to be "equally firm" and CTG + CAF sites "more firm." Patient satisfaction was high, with no statistical difference in satisfaction between therapies at any time point. When balanced with patient-reported satisfaction, clinical rankings of esthetics, and control and historical RC results reported by other investigators, CMX + CAF appears to present a viable and long-term alternative to traditional CTG + CAF therapy.

Seed defective reduction in automotive Electro-Deposition Coating Process of truck cabin

NASA Astrophysics Data System (ADS)

Sonthilug, Aekkalag; Chutima, Parames

2018-02-01

The case study company is one of players in Thailand’s Automotive Industry who manufacturing truck and bus for both domestic and international market. This research focuses on a product quality problem about seed defects occurred in the Electro-Deposition Coating Process of truck cabin. The 5-phase of Six Sigma methodology including D-Define, M-Measure, A-Analyze, I-Improve, and C-Control is applied to this research to identify root causes of problem for setting new parameters of each significant factor. After the improvement, seed defects in this process is reduced from 9,178 defects per unit to 876 defects per unit (90% improvement)

Quantitative application of sigma metrics in medical biochemistry.

PubMed

Nanda, Sunil Kumar; Ray, Lopamudra

2013-12-01

Laboratory errors are result of a poorly designed quality system in the laboratory. Six Sigma is an error reduction methodology that has been successfully applied at Motorola and General Electric. Sigma (σ) is the mathematical symbol for standard deviation (SD). Sigma methodology can be applied wherever an outcome of a process has to be measured. A poor outcome is counted as an error or defect. This is quantified as defects per million (DPM). A six sigma process is one in which 99.999666% of the products manufactured are statistically expected to be free of defects. Six sigma concentrates, on regulating a process to 6 SDs, represents 3.4 DPM (defects per million) opportunities. It can be inferred that as sigma increases, the consistency and steadiness of the test improves, thereby reducing the operating costs. We aimed to gauge performance of our laboratory parameters by sigma metrics. Evaluation of sigma metrics in interpretation of parameter performance in clinical biochemistry. The six month internal QC (October 2012 to march 2013) and EQAS (external quality assurance scheme) were extracted for the parameters-Glucose, Urea, Creatinine, Total Bilirubin, Total Protein, Albumin, Uric acid, Total Cholesterol, Triglycerides, Chloride, SGOT, SGPT and ALP. Coefficient of variance (CV) were calculated from internal QC for these parameters. Percentage bias for these parameters was calculated from the EQAS. Total allowable errors were followed as per Clinical Laboratory Improvement Amendments (CLIA) guidelines. Sigma metrics were calculated from CV, percentage bias and total allowable error for the above mentioned parameters. For parameters - Total bilirubin, uric acid, SGOT, SGPT and ALP, the sigma values were found to be more than 6. For parameters - glucose, Creatinine, triglycerides, urea, the sigma values were found to be between 3 to 6. For parameters - total protein, albumin, cholesterol and chloride, the sigma values were found to be less than 3. ALP was the best performer when it was gauzed on the sigma scale, with a sigma metrics value of 8.4 and chloride had the least sigma metrics value of 1.4.

40 CFR 85.1902 - Definitions.

Code of Federal Regulations, 2013 CFR

2013-07-01

... POLLUTION FROM MOBILE SOURCES Emission Defect Reporting Requirements § 85.1902 Definitions. For the purposes...) which affects any parameter or specification enumerated in appendix VIII of this part; or (2) A defect..., components, systems, software or elements of design which must function properly to ensure continued...

40 CFR 85.1902 - Definitions.

Code of Federal Regulations, 2011 CFR

2011-07-01

... POLLUTION FROM MOBILE SOURCES Emission Defect Reporting Requirements § 85.1902 Definitions. For the purposes...) which affects any parameter or specification enumerated in appendix VIII of this part; or (2) A defect..., components, systems, software or elements of design which must function properly to assure continued...

40 CFR 85.1902 - Definitions.

Code of Federal Regulations, 2012 CFR

2012-07-01

... POLLUTION FROM MOBILE SOURCES Emission Defect Reporting Requirements § 85.1902 Definitions. For the purposes...) which affects any parameter or specification enumerated in appendix VIII of this part; or (2) A defect..., components, systems, software or elements of design which must function properly to ensure continued...

40 CFR 85.1902 - Definitions.

Code of Federal Regulations, 2014 CFR

2014-07-01

... POLLUTION FROM MOBILE SOURCES Emission Defect Reporting Requirements § 85.1902 Definitions. For the purposes...) which affects any parameter or specification enumerated in appendix VIII of this part; or (2) A defect..., components, systems, software or elements of design which must function properly to ensure continued...

Low-dose rhBMP2/7 heterodimer to reconstruct peri-implant bone defects: a micro-CT evaluation.

PubMed

Wang, Jingxiao; Zheng, Yuanna; Zhao, Juan; Liu, Tie; Gao, Lixia; Gu, Zhiyuan; Wu, Gang

2012-01-01

To delineate the dynamic micro-architectures of bone induced by low-dose bone morphogenetic protein (BMP)-2/7 heterodimer in peri-implant bone defects compared to BMP2 and BMP7 homodimer. Peri-implant bone defects (8 mm in diameter, 4 mm in depth) were created surrounding SLA-treated titanium implants (3.1 mm in diameter, 10 mm in length) in minipig's calvaria. We administrated collagen sponges with adsorbed low-dose (30 ng/mm(3) ) BMP2/7 to treat the defects using BMP2, BMP7 or no BMP as controls.2, 3 and 6 weeks after implantation, we adopted micro-computer tomography to evaluate the micro-architectures of new bone using the following parameters: relative bone volume (BV/TV), trabecular number (Tb.N), trabecular thickness (Tb.Th), trabecular separation (Tb.Sp), connectivity density, and structure mode index (SMI). Bone implant contact (BIC) was also revealed histologically. Consistent with 2 and 3 weeks, after 6 weeks post-operation, BMP2/7 resulted in significantly higher BV/TV (63.033 ± 2.055%) and significantly lower SMI (-4.405 ± 0.500) than BMP2 (BV/TV: 43.133 ± 2.001%; SMI: -0.086 ± 0.041) and BMP7 (BV/TV: 41.467 ± 1.850%; SMI: -0.044 ± 0.016) respectively. Significant differences were also found in Tb.N, Tb.Th and Tb.Sp at all time points. At 2 weeks, BMP2/7 resulted in significantly higher BIC than the controls. Low-dose BMP2/7 heterodimer facilitated more rapid bone regeneration in better quality in peri-implant bone defects than BMP2 and BMP7 homodimers. © 2011 John Wiley & Sons A/S.

Effect Of Fluorine Doping On Radiation Hardness Of Graded Index Optical Fibers

NASA Astrophysics Data System (ADS)

Wei, T.; Singh, M. P.; Miniscalco, W. J.; Onorato, P. I. K.; Wall, J. A.

1987-01-01

We report an experimental and theoretical investigation of the effects of doping and processing on precursor defects in graded index multimode fibers. Fabrication parameters that significantly influence radiation sensitivity have been identified. In particular, we examined the role of fluorine doping in defect formation and its relationship to radiation sensitivity. The experimental effort included fiber fabrication and radiation-induced loss measurements on graded index, Ge-doped core fibers. Fluorine was added to the core and/or the cladding of test fibers. Two critical parameters, barrier layer thickness and core dopants, have been identified and correlate with induced loss. In addition, the reproducibility of both fiber fabrication and measurement with respect to induced loss has been tested and found to be excellent. Induced loss was found to be proportional to Ge concentration in the core; however, the trend with fluorine doping was less clear. The experimental results are consistent with molecular dynamics simulations which indicate the types and numbers of structural defects in the glasses. The simulations revealed significant differences in defect types and concentrations among glass corn-positions that included pure silica, Ge-doped silica, and Ge/F-codoped silica. Fluorine codoping decreases the number of germanium-related defects but increases the number of defects associated with silicon.

Uses of available record systems in epidemiologic studies of reproductive toxicology

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

Polednak, A.P.; Janerich, D.T.

The uses of available record systems in epidemiologic studies of reproductive toxicology are described with reference to New York State. The available record systems (and relevant reproductive end points) described include: a newborn screening program for metabolic diseases and hemoglobinopathies (relevant to point mutations); chromosome registries and prenatal cytogenetics (for chromosome anomalies); live birth certificates (for birth defects, birthweight, sex ratio, etc); fetal death certificates (for spontaneous fetal deaths); and a statewide cancer registry (for childhood cancers and transplacental carcinogenesis). The uses and limitations of these record systems are discussed, along with examples of their use in descriptive and analyticmore » epidemiologic studies. Descriptive studies outlined include investigations of temporal and geographic trends in birth defects, birth weight, and fetal deaths, with reference to environmental questions (eg, Love Canal, nuclear power plants). Analytic studies described concern parental occupation in relation to specific birth defects (neural tube defects and Down syndrome) and maternal use of contraceptive drugs.« less

Atomically resolved structural determination of graphene and its point defects via extrapolation assisted phase retrieval

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

Latychevskaia, Tatiana; Fink, Hans-Werner

Previously reported crystalline structures obtained by an iterative phase retrieval reconstruction of their diffraction patterns seem to be free from displaying any irregularities or defects in the lattice, which appears to be unrealistic. We demonstrate here that the structure of a nanocrystal including its atomic defects can unambiguously be recovered from its diffraction pattern alone by applying a direct phase retrieval procedure not relying on prior information of the object shape. Individual point defects in the atomic lattice are clearly apparent. Conventional phase retrieval routines assume isotropic scattering. We show that when dealing with electrons, the quantitatively correct transmission functionmore » of the sample cannot be retrieved due to anisotropic, strong forward scattering specific to electrons. We summarize the conditions for this phase retrieval method and show that the diffraction pattern can be extrapolated beyond the original record to even reveal formerly not visible Bragg peaks. Such extrapolated wave field pattern leads to enhanced spatial resolution in the reconstruction.« less

Quantifying point defects in Cu 2 ZnSn(S,Se) 4 thin films using resonant x-ray diffraction

DOE PAGES

Stone, Kevin H.; Christensen, Steven T.; Harvey, Steven P.; ...

2016-10-17

Cu 2ZnSn(S,Se)4 is an interesting, earth abundant photovoltaic material, but has suffered from low open circuit voltage. To better understand the film structure, we have measured resonant x-ray diffraction across the Cu and Zn K-edges for the device quality thin films of Cu 2ZnSnS4 (8.6% efficiency) and Cu 2ZnSn(S,Se)4 (3.5% efficiency). This approach allows for the confirmation of the underlying kesterite structure and quantification of the concentration of point defects and vacancies on the Cu, Zn, and Sn sublattices. Rietveld refinement of powder diffraction data collected at multiple energies is used to determine that there exists a high level ofmore » Cu Zn and Zn Cu defects on the 2c and 2d Wyckoff positions. We observe a significantly lower concentration of Zn Sn defects and Cu or Zn vacancies.« less

Theoretical characterisation of point defects on a MoS2 monolayer by scanning tunnelling microscopy.

PubMed

González, C; Biel, B; Dappe, Y J

2016-03-11

Different S and Mo vacancies as well as their corresponding antisite defects in a free-standing MoS2 monolayer are analysed by means of scanning tunnelling microscopy (STM) simulations. Our theoretical methodology, based on the Keldysh nonequilibrium Green function formalism within the density functional theory (DFT) approach, is applied to simulate STM images for different voltages and tip heights. Combining the geometrical and electronic effects, all features of the different STM images can be explained, providing a valuable guide for future experiments. Our results confirm previous reports on S atom imaging, but also reveal a strong dependence on the applied bias for vacancies and antisite defects that include extra S atoms. By contrast, when additional Mo atoms cover the S vacancies, the MoS2 gap vanishes and a bias-independent bright protrusion is obtained in the STM image. Finally, we show that the inclusion of these point defects promotes the emergence of reactive dangling bonds that may act as efficient adsorption sites for external adsorbates.

Origin of the relatively low transport mobility of graphene grown through chemical vapor deposition

PubMed Central

Song, H. S.; Li, S. L.; Miyazaki, H.; Sato, S.; Hayashi, K.; Yamada, A.; Yokoyama, N.; Tsukagoshi, K.

2012-01-01

The reasons for the relatively low transport mobility of graphene grown through chemical vapor deposition (CVD-G), which include point defect, surface contamination, and line defect, were analyzed in the current study. A series of control experiments demonstrated that the determinant factor for the low transport mobility of CVD-G did not arise from point defects or surface contaminations, but stemmed from line defects induced by grain boundaries. Electron microscopies characterized the presence of grain boundaries and indicated the polycrystalline nature of the CVD-G. Field-effect transistors based on CVD-G without the grain boundary obtained a transport mobility comparative to that of Kish graphene, which directly indicated the detrimental effect of grain boundaries. The effect of grain boundary on transport mobility was qualitatively explained using a potential barrier model. Furthermore, the conduction mechanism of CVD-G was also investigated using the temperature dependence measurements. This study can help understand the intrinsic transport features of CVD-G. PMID:22468224

Transmission electron microscopic study of pyrochlore to defect-fluorite transition in rare-earth pyrohafnates

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

Karthik, Chinnathambi, E-mail: Karthikchinnathambi@boisestate.edu; Center for Advanced Energy Studies, 995 University Blvd, Idaho Falls, ID 83415; Anderson, Thomas J.

2012-10-15

A structural transition in rare earth pyrohafnates, Ln{sub 2}Hf{sub 2}O{sub 7} (Ln=Y, La, Pr, Nd, Tb, Dy, Yb and Lu), has been identified. Neutron diffraction showed that the structure transforms from well-ordered pyrochloric to fully fluoritic through the lanthanide series from La to Lu with a corresponding increase in the position parameter x of the 48f (Fd3{sup Macron }m) oxygen site from 0.330 to 0.375. As evidenced by the selected area electron diffraction, La{sub 2}Hf{sub 2}O{sub 7}, Pr{sub 2}Hf{sub 2}O{sub 7} and Nd{sub 2}Hf{sub 2}O{sub 7} exhibited a well-ordered pyrocholoric structure with the presence of intense superlattice spots, which becamemore » weak and diffuse (in Dy{sub 2}Hf{sub 2}O{sub 7} and Tb{sub 2}Hf{sub 2}O{sub 7}) before disappearing completely as the series progressed towards the Lu end. High resolution electron microscopic studies showed the breakdown of the pyrochlore ordering in the form of antiphase domains resulting in diffused smoke-like superlattice spots in the case of Dy{sub 2}Hf{sub 2}O{sub 7} and Tb{sub 2}Hf{sub 2}O{sub 7}. - Graphical abstract: Transmission electron microscopic studies showed the ordered pyrochlore to defect fluorite transition in rare-earth pyrohafnates to occur via the formation of anti-phase domains to start with. Highlights: Black-Right-Pointing-Pointer Pyrochlore to fluorite structural transition in rare earth pyrohafnates. Black-Right-Pointing-Pointer La{sub 2}Hf{sub 2}O{sub 7}, Pr{sub 2}Hf{sub 2}O{sub 7} and Nd{sub 2}Hf{sub 2}O{sub 7} showed well ordered pyrochlore structure. Black-Right-Pointing-Pointer Short range ordering in Dy{sub 2}Hf{sub 2}O{sub 7} and Tb{sub 2}Hf{sub 2}O{sub 7}. Black-Right-Pointing-Pointer Break down of pyrochlore ordering due to antiphase boundaries. Black-Right-Pointing-Pointer Rest of the series showed fluoritic structure.« less

On the theoretical link between LLL-reduction and Lambda-decorrelation

NASA Astrophysics Data System (ADS)

Lannes, A.

2013-04-01

The LLL algorithm, introduced by Lenstra et al. (Math Ann 261:515-534, 1982), plays a key role in many fields of applied mathematics. In particular, it is used as an effective numerical tool for preconditioning the integer least-squares problems arising in high-precision geodetic positioning and Global Navigation Satellite Systems (GNSS). In 1992, Teunissen developed a method for solving these nearest-lattice point (NLP) problems. This method is referred to as Lambda (for Least-squares AMBiguity Decorrelation Adjustment). The preconditioning stage of Lambda corresponds to its decorrelation algorithm. From an epistemological point of view, the latter was devised through an innovative statistical approach completely independent of the LLL algorithm. Recent papers pointed out some similarities between the LLL algorithm and the Lambda-decorrelation algorithm. We try to clarify this point in the paper. We first introduce a parameter measuring the orthogonality defect of the integer basis in which the NLP problem is solved, the LLL-reduced basis of the LLL algorithm, or the Λ -basis of the Lambda method. With regard to this problem, the potential qualities of these bases can then be compared. The Λ -basis is built by working at the level of the variance-covariance matrix of the float solution, while the LLL-reduced basis is built by working at the level of its inverse. As a general rule, the orthogonality defect of the Λ -basis is greater than that of the corresponding LLL-reduced basis; these bases are however very close to one another. To specify this tight relationship, we present a method that provides the dual LLL-reduced basis of a given Λ -basis. As a consequence of this basic link, all the recent developments made on the LLL algorithm can be applied to the Lambda-decorrelation algorithm. This point is illustrated in a concrete manner: we present a parallel Λ -type decorrelation algorithm derived from the parallel LLL algorithm of Luo and Qiao (Proceedings of the fourth international C^* conference on computer science and software engineering. ACM Int Conf P Series. ACM Press, pp 93-101, 2012).

An aggregate method to calibrate the reference point of cumulative prospect theory-based route choice model for urban transit network

NASA Astrophysics Data System (ADS)

Zhang, Yufeng; Long, Man; Luo, Sida; Bao, Yu; Shen, Hanxia

2015-12-01

Transit route choice model is the key technology of public transit systems planning and management. Traditional route choice models are mostly based on expected utility theory which has an evident shortcoming that it cannot accurately portray travelers' subjective route choice behavior for their risk preferences are not taken into consideration. Cumulative prospect theory (CPT), a brand new theory, can be used to describe travelers' decision-making process under the condition of uncertainty of transit supply and risk preferences of multi-type travelers. The method to calibrate the reference point, a key parameter to CPT-based transit route choice model, determines the precision of the model to a great extent. In this paper, a new method is put forward to obtain the value of reference point which combines theoretical calculation and field investigation results. Comparing the proposed method with traditional method, it shows that the new method can promote the quality of CPT-based model by improving the accuracy in simulating travelers' route choice behaviors based on transit trip investigation from Nanjing City, China. The proposed method is of great significance to logical transit planning and management, and to some extent makes up the defect that obtaining the reference point is solely based on qualitative analysis.

Effect of Processing Conditions on the Anelastic Behavior of Plasma Sprayed Thermal Barrier Coatings

NASA Astrophysics Data System (ADS)

Viswanathan, Vaishak

2011-12-01

Plasma sprayed ceramic materials contain an assortment of micro-structural defects, including pores, cracks, and interfaces arising from the droplet based assemblage of the spray deposition technique. The defective architecture of the deposits introduces a novel "anelastic" response in the coatings comprising of their non-linear and hysteretic stress-strain relationship under mechanical loading. It has been established that this anelasticity can be attributed to the relative movement of the embedded defects under varying stresses. While the non-linear response of the coatings arises from the opening/closure of defects, hysteresis is produced by the frictional sliding among defect surfaces. Recent studies have indicated that anelastic behavior of coatings can be a unique descriptor of their mechanical behavior and related to the defect configuration. In this dissertation, a multi-variable study employing systematic processing strategies was conducted to augment the understanding on various aspects of the reported anelastic behavior. A bi-layer curvature measurement technique was adapted to measure the anelastic properties of plasma sprayed ceramic. The quantification of anelastic parameters was done using a non-linear model proposed by Nakamura et.al. An error analysis was conducted on the technique to know the available margins for both experimental as well as computational errors. The error analysis was extended to evaluate its sensitivity towards different coating microstructure. For this purpose, three coatings with significantly different microstructures were fabricated via tuning of process parameters. Later the three coatings were also subjected to different strain ranges systematically, in order to understand the origin and evolution of anelasticity on different microstructures. The last segment of this thesis attempts to capture the intricacies on the processing front and tries to evaluate and establish a correlation between them and the anelastic parameters.

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

Takahashi, Yusuke; Nada, Shigeyuki; Mori, Shunsuke

Highlights: Black-Right-Pointing-Pointer p18 is a membrane adaptor that anchors mTORC1 to late endosomes/lysosomes. Black-Right-Pointing-Pointer We examine the role of the p18-mTORC1 pathway in lysosome biogenesis. Black-Right-Pointing-Pointer The loss of p18 causes accumulation of intact late endosomes by arresting lysosome maturation. Black-Right-Pointing-Pointer Inhibition of mTORC1 activity with rapamycin phenocopies the defects of p18 loss. Black-Right-Pointing-Pointer The p18-mTORC1 pathway plays crucial roles in the terminal maturation of lysosomes. -- Abstract: The late endosome/lysosome membrane adaptor p18 (or LAMTOR1) serves as an anchor for the mammalian target of rapamycin complex 1 (mTORC1) and is required for its activation on lysosomes. The loss ofmore » p18 causes severe defects in cell growth as well as endosome dynamics, including membrane protein transport and lysosome biogenesis. However, the mechanisms underlying these effects on lysosome biogenesis remain unknown. Here, we show that the p18-mTORC1 pathway is crucial for terminal maturation of lysosomes. The loss of p18 causes aberrant intracellular distribution and abnormal sizes of late endosomes/lysosomes and an accumulation of late endosome specific components, including Rab7, RagC, and LAMP1; this suggests that intact late endosomes accumulate in the absence of p18. These defects are phenocopied by inhibiting mTORC1 activity with rapamycin. Loss of p18 also suppresses the integration of late endosomes and lysosomes, resulting in the defective degradation of tracer proteins. These results suggest that the p18-mTORC1 pathway plays crucial roles in the late stages of lysosomal maturation, potentially in late endosome-lysosome fusion, which is required for processing of various macromolecules.« less

One-point functions in defect CFT and integrability

NASA Astrophysics Data System (ADS)

de Leeuw, Marius; Kristjansen, Charlotte; Zarembo, Konstantin

2015-08-01

We calculate planar tree level one-point functions of non-protected operators in the defect conformal field theory dual to the D3-D5 brane system with k units of the world volume flux. Working in the operator basis of Bethe eigenstates of the Heisenberg XXX 1/2 spin chain we express the one-point functions as overlaps of these eigenstates with a matrix product state. For k = 2 we obtain a closed expression of determinant form for any number of excitations, and in the case of half-filling we find a relation with the Néel state. In addition, we present a number of results for the limiting case k → ∞.

First-principles investigation of thermodynamic and kinetic properties in titanium-hydrogen system and B2-nickel-alminum compound: Phase stability, point defect complexes and diffusion

NASA Astrophysics Data System (ADS)

Xu, Qingchuan

The purpose of this thesis is to show the technique of predicting thermodynamic and kinetic properties from first-principles using density functional theory (DFT) calculations, cluster expansion methods and Monte Carlo simulations instead of experiments. Two material systems are selected as examples: one is an interstitial system (Ti-H system) and another is a substitutional compound (B2-NiAl alloy). For Ti-H system, this thesis investigated hydride stability, exploring the role of configurational degrees of freedom, zero-point vibrational energy and coherency strains. The tetragonal gamma-TiH phase was predicted to be unstable relative to hcp alpha-Ti and fcc based delta-TiH2. Zero point vibrational energy makes the gamma phase even less stable. The coherency strains between hydride precipitates and alpha-Ti matrix stabilize gamma-TiH relative to alpha-Ti and delta-TiH2. We also found that hydrogen prefers octahedral sites at low hydrogen concentration and tetrahedral sites at high concentration. For B2-NiAl, this thesis investigated the point defects and various diffusion mechanisms. A low barrier collective hop was discovered that could mediate Al diffusion through the anti-structural-bridge (ASB) mechanism. We also found an alternative hop sequence for the migration of a triple defect and a six-jump-cycle than that proposed previously. Going beyond the mean field approximation, we found that the inclusion of interactions among point defects is crucial to predict the concentration of defect complexes. Accounting for interactions among defects and incorporating all diffusion mechanisms proposed for B2-NiAl in Monte Carlo simulation, we calculated tracer diffusion coefficients. For the first time, the relative importance of various diffusion mechanisms is revealed. The ASB hop is the dominant mechanism for Ni in Ni-rich alloy and for Al diffusion in Al-rich alloys. Other mechanisms also play a role to various extents. We also calculated the self and interdiffusion coefficients for B2-NiAl. We found in Al-rich alloys that the thermodynamic factor of Al is much greater than that of Ni while in Ni-rich alloys they are very similar. This difference in thermodynamic factors results in a much higher self-diffusion coefficient of Al compared to that of Ni in Al-rich alloys and also causes two different interdiffusion coefficients.

Irradiation defect dispersions and effective dislocation mobility in strained ferritic grains: A statistical analysis based on 3D dislocation dynamics simulations

NASA Astrophysics Data System (ADS)

Li, Y.; Robertson, C.

2018-06-01

The influence of irradiation defect dispersions on plastic strain spreading is investigated by means of three-dimensional dislocation dynamics (DD) simulations, accounting for thermally activated slip and cross-slip mechanisms in Fe-2.5%Cr grains. The defect-induced evolutions of the effective screw dislocation mobility are evaluated by means of statistical comparisons, for various defect number density and defect size cases. Each comparison is systematically associated with a quantitative Defect-Induced Apparent Straining Temperature shift (or «ΔDIAT»), calculated without any adjustable parameters. In the investigated cases, the ΔDIAT level associated with a given defect dispersion closely replicates the measured ductile to brittle transition temperature shift (ΔDBTT) due to the same, actual defect dispersion. The results are further analyzed in terms of dislocation-based plasticity mechanisms and their possible relations with the dose-dependent changes of the ductile to brittle transition temperature.

First-principles engineering of charged defects for two-dimensional quantum technologies

NASA Astrophysics Data System (ADS)

Wu, Feng; Galatas, Andrew; Sundararaman, Ravishankar; Rocca, Dario; Ping, Yuan

2017-12-01

Charged defects in two-dimensional (2D) materials have emerging applications in quantum technologies such as quantum emitters and quantum computation. The advancement of these technologies requires a rational design of ideal defect centers, demanding reliable computation methods for the quantitatively accurate prediction of defect properties. We present an accurate, parameter-free, and efficient procedure to evaluate the quasiparticle defect states and thermodynamic charge transition levels of defects in 2D materials. Importantly, we solve critical issues that stem from the strongly anisotropic screening in 2D materials, that have so far precluded the accurate prediction of charge transition levels in these materials. Using this procedure, we investigate various defects in monolayer hexagonal boron nitride (h -BN ) for their charge transition levels, stable spin states, and optical excitations. We identify CBVN (nitrogen vacancy adjacent to carbon substitution of boron) to be the most promising defect candidate for scalable quantum bit and emitter applications.

Nucleation and growth kinetics for intercalated islands during deposition on layered materials with isolated pointlike surface defects

DOE PAGES

Han, Yong; Lii-Rosales, A.; Zhou, Y.; ...

2017-10-13

Theory and stochastic lattice-gas modeling is developed for the formation of intercalated metal islands in the gallery between the top layer and the underlying layer at the surface of layered materials. Our model for this process involves deposition of atoms, some fraction of which then enter the gallery through well-separated pointlike defects in the top layer. Subsequently, these atoms diffuse within the subsurface gallery leading to nucleation and growth of intercalated islands nearby the defect point source. For the case of a single point defect, continuum diffusion equation analysis provides insight into the nucleation kinetics. However, complementary tailored lattice-gas modelingmore » produces a more comprehensive and quantitative characterization. We analyze the large spread in nucleation times and positions relative to the defect for the first nucleated island. We also consider the formation of subsequent islands and the evolution of island growth shapes. The shapes reflect in part our natural adoption of a hexagonal close-packed island structure. As a result, motivation and support for the model is provided by scanning tunneling microscopy observations of the formation of intercalated metal islands in highly-ordered pyrolytic graphite at higher temperatures.« less

Flap design for guided tissue regeneration surgery in the esthetic zone: the "whale's tail" technique.

PubMed

Bianchi, Andrea E; Bassetti, Achille

2009-04-01

The aim of this paper was to describe a new surgical technique designed to preserve interdental tissue in guided tissue regeneration. This procedure was created to specifically regenerate wide intrabony defects in the esthetic zone. Fourteen subjects with an intraosseous defect in the maxillary incisor region took part in this clinical study. The defects were treated with bioresorbable membranes in combination with a bovine bone mineral graft. At baseline and at 12 months after surgery, the following clinical parameters were measured: full-mouth plaque scores, full-mouth bleeding scores, probing pocket depths, clinical attachment levels, and gingival recession. A significant gain in clinical attachment level (4.57 +/- 0.65 mm) and a reduction in probing depths (5.14 +/- 0.95 mm) were reported 12 months after surgery. The surgical technique allowed complete flap closure in every treated site, resulting in significant improvement of the clinical parameters; thus, it appeared especially appropriate for the treatment of wide defects in the esthetic zone.

Decoupling and tuning competing effects of different types of defects on flux creep in irradiated YBa 2Cu 3O 7-δ coated conductors

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

Eley, S.; Leroux, M.; Rupich, M. W.

YBa 2Cu 3O 7-δ coated conductors (CCs) have achieved high critical current densities (J c) that can be further increased through the introduction of additional defects using particle irradiation. However, these gains are accompanied by increases in the flux creep rate, a manifestation of competition between the different types of defects. In this paper, we study this competition to better understand how to design pinning landscapes that simultaneously increase J c and reduce creep. CCs grown by metal organic deposition show non-monotonic changes in the temperature-dependent creep rate, S(T). Notably, in low fields, there is a conspicuous dip to lowmore » S as the temperature (T) increases from ~20 to ~65 K. Oxygen-, proton-, and Au-irradiation substantially increase S in this temperature range. Focusing on an oxygen-irradiated CC, we investigate the contribution of different types of irradiation-induced defects to the flux creep rate. Specifically, we study S(T) as we tune the relative density of point defects to larger defects by annealing both an as-grown and an irradiated CC in O 2 at temperatures T A = 250 °C–600 °C. Finally, we observe a steady decrease in S(T > 20 K) with increasing T A, unveiling the role of pre-existing nanoparticle precipitates in creating the dip in S(T) and point defects and clusters in increasing S at intermediate temperatures.« less

Decoupling and tuning competing effects of different types of defects on flux creep in irradiated YBa 2Cu 3O 7-δ coated conductors

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

Eley, S.; Leroux, M.; Rupich, M. W.

YBa 2Cu 3O 7-δ coated conductors (CCs) have achieved high critical current densities (J c) that can be further increased through the introduction of additional defects using particle irradiation. However, these gains are accompanied by increases in the flux creep rate, a manifestation of competition between the different types of defects. Here, we study this competition to better understand how to design pinning landscapes that simultaneously increase J c and reduce creep. CCs grown by metal organic deposition show non-monotonic changes in the temperature-dependent creep rate, S(T). Notably, in low fields, there is a conspicuous dip to low S asmore » the temperature (T) increases from ~20 to ~65 K. Oxygen-, proton-, and Au-irradiation substantially increase S in this temperature range. Focusing on an oxygen-irradiated CC, we investigate the contribution of different types of irradiation-induced defects to the flux creep rate. Specifically, we study S(T) as we tune the relative density of point defects to larger defects by annealing both an as-grown and an irradiated CC in O 2 at temperatures T A = 250 °C–600 °C. We observe a steady decrease in S(T > 20 K) with increasing T A, unveiling the role of pre-existing nanoparticle precipitates in creating the dip in S(T) and point defects and clusters in increasing S at intermediate temperatures.« less

Recombination-Enhanced Effect in Green/Yellow Luminescence from BeZnCdSe Quantum Wells Grown by Molecular Beam Epitaxy

NASA Astrophysics Data System (ADS)

Akimoto, Ryoichi

2018-02-01

The recombination-enhanced defect reaction (REDR) effect in single green/yellow emission BeZnCdSe quantum wells (QWs) has been investigated using photoluminescence (PL) microscopy and time-resolved PL measurements. Even though a lattice hardening effect is expected in BeZnCdSe QWs alloyed with beryllium, PL intensity enhancement due to photoannealing as well as subsequent degradation due to generation of dark spot defects (DSDs) and dark line defects (DLDs) were observed. PL microscopy provided insights into the REDR effect during photoannealing. PL images were spatially inhomogeneous in intensity for the as-grown wafer, with the darker areas having size from submicrometer to 1 μm becoming brighter with the progress of photoannealing, revealing a built-in distribution of point defects incorporated in the structure during crystal growth. In addition, we showed that the PL lifetime increased with the progress of photoannealing; hence, the density of point defects decreased due to the REDR effect. A nonradiative decay channel insensitive to the REDR effect was also found in the area free from DSDs and DLDs, suggesting that another type of defect remained in the structure (note that this is not the defect reported in study of slow-mode degradation in long-lived laser diodes). As the degradation progresses, a nonradiative channel such as photocarrier diffusion and subsequent trapping by a patch of DLDs will emerge before radiative recombination.

Functional resurfacing of the palm: flap selection based on defect analysis.

PubMed

Engelhardt, T O; Rieger, U M; Schwabegger, A H; Pierer, G

2012-02-01

Extensive defect coverage of the palm and anatomical reconstruction of its unique functional capacity remains difficult. In manual laborers, reconstruction of sensation, range of motion, grip strength but also mechanical stability is required. Sensate musculo-/fasciocutaneous flaps bear disadvantages of tissue mobility with shifting/bulkiness under stress. Thin muscle and fascial flaps show adherence but preclude sensory nerve coaptation. The purpose of this review is to present our algorithm for reliable selection of the most appropriate procedure based on defect analysis. Defect analysis focusing on units of tactile gnosis provides information to weigh needs for sensation or soft tissue stability. We distinguish radial unit (r)-thenar, ulnar unit (u)-hypothenar and unit (c)-central plus distal palm. Individual parameters need similar consideration to choose adequate treatment. Unit (r) and unit (u) are regions of secondary touch demanding protective sensation. Restoration of sensation using neurovascular, fasciocutaneous flaps is recommended. In unit (c), tactile gnosis is of less, mechanical resistance of greater value. Reconstruction of soft tissue resistance is suggested first in this unit. In laborers, free fascial- or muscle flaps with plantar instep skin grafts may achieve near to anatomical reconstruction with minimal sensation. Combined defects involving unit (c) require correlation with individual parameters for optimal flap selection. Defect coverage of the palm should not consist of merely providing sensate vascularized tissue. The most appropriate procedure should be derived from careful defect analysis to achieve near to anatomical reconstruction. In laborers, defect related demands need close correlation with sensation and mechanical stability to be expected. Copyright © 2011 Wiley Periodicals, Inc.

CoFFEE: Corrections For Formation Energy and Eigenvalues for charged defect simulations

NASA Astrophysics Data System (ADS)

Naik, Mit H.; Jain, Manish

2018-05-01

Charged point defects in materials are widely studied using Density Functional Theory (DFT) packages with periodic boundary conditions. The formation energy and defect level computed from these simulations need to be corrected to remove the contributions from the spurious long-range interaction between the defect and its periodic images. To this effect, the CoFFEE code implements the Freysoldt-Neugebauer-Van de Walle (FNV) correction scheme. The corrections can be applied to charged defects in a complete range of material shapes and size: bulk, slab (or two-dimensional), wires and nanoribbons. The code is written in Python and features MPI parallelization and optimizations using the Cython package for slow steps.

Nanometer-scale surface potential and resistance mapping of wide-bandgap Cu(In,Ga)Se2 thin films

NASA Astrophysics Data System (ADS)

Jiang, C.-S.; Contreras, M. A.; Mansfield, L. M.; Moutinho, H. R.; Egaas, B.; Ramanathan, K.; Al-Jassim, M. M.

2015-01-01

We report microscopic characterization studies of wide-bandgap Cu(In,Ga)Se2 photovoltaic thin films using the nano-electrical probes of scanning Kelvin probe force microscopy and scanning spreading resistance microscopy. With increasing bandgap, the potential imaging shows significant increases in both the large potential features due to extended defects or defect aggregations and the potential fluctuation due to unresolvable point defects with single or a few charges. The resistance imaging shows increases in both overall resistance and resistance nonuniformity due to defects in the subsurface region. These defects are expected to affect open-circuit voltage after the surfaces are turned to junction upon device completion.

Optical transitions in two-dimensional topological insulators with point defects

NASA Astrophysics Data System (ADS)

Sablikov, Vladimir A.; Sukhanov, Aleksei A.

2016-12-01

Nontrivial properties of electronic states in topological insulators are inherent not only to the surface and boundary states, but to bound states localized at structure defects as well. We clarify how the unusual properties of the defect-induced bound states are manifested in optical absorption spectra in two-dimensional topological insulators. The calculations are carried out for defects with short-range potential. We find that the defects give rise to the appearance of specific features in the absorption spectrum, which are an inherent property of topological insulators. They have the form of two or three absorption peaks that are due to intracenter transitions between electron-like and hole-like bound states.

The design of wideband metamaterial absorber at E band based on defect

NASA Astrophysics Data System (ADS)

Wang, L. S.; Xia, D. Y.; Ding, X. Y.; Wang, Y.

2018-01-01

A kind of wideband metamaterial absorber at E band is designed in this paper; it is composed of round metal cells with defect, dielectric substrate and metal film. The electromagnetic parameters of unit cell are calculated by using the finite element method. The results show that the wideband metamaterial absorber presents nearly perfect absorption above 90% with absorption ranging from 65.38GHz to 67.86GHz; the reason of wideband absorption is the overlap of different absorption frequency which is caused by electromagnetic resonance; the size parameters and position of defect has important effect on its absorption property. It has many advantages, such as simply, easy to preparation and so on. It has potential application on aerospace measurement and control, remote data communication, LTE wideband mobile communication and other fields.

Defect healing at room temperature in pentacene thin films and improved transistor performance

NASA Astrophysics Data System (ADS)

Kalb, Wolfgang L.; Meier, Fabian; Mattenberger, Kurt; Batlogg, Bertram

2007-11-01

We report on a healing of defects at room temperature in the organic semiconductor pentacene. This peculiar effect is a direct consequence of the weak intermolecular interaction which is characteristic of organic semiconductors. Pentacene thin-film transistors were fabricated and characterized by in situ gated four-terminal measurements. Under high vacuum conditions (base pressure of order 10-8mbar ), the device performance is found to improve with time. The effective field-effect mobility increases by as much as a factor of 2 and mobilities up to 0.45cm2/Vs were achieved. In addition, the contact resistance decreases by more than an order of magnitude and there is a significant reduction in current hysteresis. Oxygen and nitrogen exposure as well as annealing experiments show the improvement of the electronic parameters to be driven by a thermally promoted process and not by chemical doping. In order to extract the spectral density of trap states from the transistor characteristics, we have implemented a powerful scheme which allows for a calculation of the trap densities with high accuracy in a straightforward fashion. We show the performance improvement to be due to a reduction in the density of shallow traps ⩽0.15eV from the valence band edge, while the energetically deeper traps are essentially unaffected. This work contributes to an understanding of the shallow traps in organic semiconductors and identifies structural point defects within the grains of the polycrystalline thin films as a major cause.

Phonon conduction in GaN-diamond composite substrates

NASA Astrophysics Data System (ADS)

Cho, Jungwan; Francis, Daniel; Altman, David H.; Asheghi, Mehdi; Goodson, Kenneth E.

2017-02-01

The integration of strongly contrasting materials can enable performance benefits for semiconductor devices. One example is composite substrates of gallium nitride (GaN) and diamond, which promise dramatically improved conduction cooling of high-power GaN transistors. Here, we examine phonon conduction in GaN-diamond composite substrates fabricated using a GaN epilayer transfer process through transmission electron microscopy, measurements using time-domain thermoreflectance, and semiclassical transport theory for phonons interacting with interfaces and defects. Thermoreflectance amplitude and ratio signals are analyzed at multiple modulation frequencies to simultaneously extract the thermal conductivity of GaN layers and the thermal boundary resistance across GaN-diamond interfaces at room temperature. Uncertainties in the measurement of these two properties are estimated considering those of parameters, including the thickness of a topmost metal transducer layer, given as an input to a multilayer thermal model, as well as those associated with simultaneously fitting the two properties. The volume resistance of an intermediate, disordered SiN layer between the GaN and diamond, as well as a presence of near-interfacial defects in the GaN and diamond, dominates the measured GaN-diamond thermal boundary resistances as low as 17 m2 K GW-1. The GaN thermal conductivity data are consistent with the semiclassical phonon thermal conductivity integral model that accounts for the size effect as well as phonon scattering on point defects at concentrations near 3 × 1018 cm-3.

Holographic Chern-Simons defects

DOE PAGES

Fujita, Mitsutoshi; Melby-Thompson, Charles M.; Meyer, René; ...

2016-06-28

Here, we study SU(N ) Yang-Mills-Chern-Simons theory in the presence of defects that shift the Chern-Simons level from a holographic point of view by embedding the system in string theory. The model is a D3-D7 system in Type IIB string theory, whose gravity dual is given by the AdS soliton background with probe D7 branes attaching to the AdS boundary along the defects. We holographically renormalize the free energy of the defect system with sources, from which we obtain the correlation functions for certain operators naturally associated to these defects. We find interesting phase transitions when the separation of themore » defects as well as the temperature are varied. We also discuss some implications for the Fractional Quantum Hall Effect and for 2-dimensional QCD.« less

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

Giapintzakis, J.; Lee, W.C.; Rice, J.P.

Single crystals of R{sub 1}Ba{sub 2}Cu{sub 3}O{sub 7-{delta}}, (R=Y, Eu and Gd), have been irradiated with 0.4--1.0 MeV electrons in directions near the c-axis. An incident threshold electron energy for producing flux pinning defects has been found. In-situ TEM studies found no visible defects induced by electron irradiation. This means that point defects or small clusters ({le} 20 {Angstrom}) are responsible for the extra pinning. A consistent interpretation of the data suggests that the most likely pinning defect is the displacement of a Cu atom from the CuO{sub 2} planes.

Power degradation and reliability study of high-power laser bars at quasi-CW operation

NASA Astrophysics Data System (ADS)

Zhang, Haoyu; Fan, Yong; Liu, Hui; Wang, Jingwei; Zah, Chungen; Liu, Xingsheng

2017-02-01

The solid state laser relies on the laser diode (LD) pumping array. Typically for high peak power quasi-CW (QCW) operation, both energy output per pulse and long term reliability are critical. With the improved bonding technique, specially Indium-free bonded diode laser bars, most of the device failures were caused by failure within laser diode itself (wearout failure), which are induced from dark line defect (DLD), bulk failure, point defect generation, facet mirror damage and etc. Measuring the reliability of LD under QCW condition will take a rather long time. Alternatively, an accelerating model could be a quicker way to estimate the LD life time under QCW operation. In this report, diode laser bars were mounted on micro channel cooler (MCC) and operated under QCW condition with different current densities and junction temperature (Tj ). The junction temperature is varied by modulating pulse width and repetition frequency. The major concern here is the power degradation due to the facet failure. Reliability models of QCW and its corresponding failures are studied. In conclusion, QCW accelerated life-time model is discussed, with a few variable parameters. The model is compared with CW model to find their relationship.

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

Gasenzer, Thomas; McLerran, Larry; Pawlowski, Jan M.

The real-time dynamics of topological defects and turbulent configurations of gauge fields for electric and magnetic confinement are studied numerically within a 2+1D Abelian Higgs model. It is shown that confinement is appearing in such systems equilibrating after a strong initial quench such as the overpopulation of the infrared modes. While the final equilibrium state does not support confinement, metastable vortex defect configurations appearing in the gauge field are found to be closely related to the appearance of physically observable confined electric and magnetic charges. These phenomena are seen to be intimately related to the approach of a non-thermal fixedmore » point of the far-from-equilibrium dynamical evolution, signaled by universal scaling in the gauge-invariant correlation function of the Higgs field. Even when the parameters of the Higgs action do not support condensate formation in the vacuum, during this approach, transient Higgs condensation is observed. We discuss implications of these results for the far-from-equilibrium dynamics of Yang–Mills fields and potential mechanisms of how confinement and condensation in non-Abelian gauge fields can be understood in terms of the dynamics of Higgs models. These suggest that there is an interesting new class of dynamics of strong coherent turbulent gauge fields with condensates.« less

Theoretical study of bismuth-doped cadmium telluride

NASA Astrophysics Data System (ADS)

Menendez-Proupin, E.; Rios-Gonzalez, J. A.; Pena, J. L.

Cadmium telluride heavily doped with bismuth has been proposed as an absorber with an intermediate band for solar cells. Increase in the photocurrent has been shown recently, although the overall cell efficiency has not improved. In this work, we study the electronic structure and the formation energies of the defects associated to bismuth impurities. We have performed electronic structure calculations within generalized density functional theory, using the exchange-correlation functional HSE(w) , where the range-separation parameter w has been tuned to reproduce the CdTe bandgap. Improving upon previous reports, we have included the spin-orbit interaction, which modifies the structure of the valence band and the energy levels of bismuth. We have found that interstitial Bi (Bii) tends to occupy Cd vacancies, cadmium substitution (BiCd) creates single donor level, while tellurium substitution (BiTe) is a shallow single acceptor. We investigate the interaction between these point defects and how can they be combined to create a partially filled intermediate band. Supported by FONDECYT Grant 1130437, CONACYT-SENER SUSTENTABILIDAD ENERGETICA/project CeMIE-Sol PY-207450/25 and PY-207450/26. JARG acknowledges CONACYT fellowship for research visit. Powered@NLHPC (ECM-02).

Spin cat state generation for quadrupolar nuclei in semiconductor quantum dots or defect centers

NASA Astrophysics Data System (ADS)

Bulutay, Ceyhun

Implementing spin-based quantum information encoding schemes in semiconductors has a high priority. The so-called cat codes offer a paradigm that enables hardware-efficient error correction. Their inauguration to semiconductor-based nuclear magnetic resonance framework hinges upon the realization of coherent spin states (CSS). In this work, we show how the crucial superpositions of CSS can be generated for the nuclear spins. This is through the intrinsic electric quadrupole interaction involving a critical role by the biaxiality term that is readily available, as in strained heterostructures of semiconductors, or defect centers having nearby quadrupolar spins. The persistence of the cat states is achieved using a rotation pulse so as to harness the underlying fixed points of the classical Hamiltonian. We classify the two distinct types as polar- and equator-bound over the Bloch sphere with respect to principal axes. Their optimal performance as well as sensitivity under numerous parameter deviations are analyzed. Finally, we present how these modulo-2 cat states can be extended to modulo-4 by a three-pulse scheme. This work was supported by TUBITAK, The Scientific and Technological Research Council of Turkey through the project No. 114F409.

The Influence of Porosity on Fatigue Crack Initiation in Additively Manufactured Titanium Components.

PubMed

Tammas-Williams, S; Withers, P J; Todd, I; Prangnell, P B

2017-08-04

Without post-manufacture HIPing the fatigue life of electron beam melting (EBM) additively manufactured parts is currently dominated by the presence of porosity, exhibiting large amounts of scatter. Here we have shown that the size and location of these defects is crucial in determining the fatigue life of EBM Ti-6Al-4V samples. X-ray computed tomography has been used to characterise all the pores in fatigue samples prior to testing and to follow the initiation and growth of fatigue cracks. This shows that the initiation stage comprises a large fraction of life (>70%). In these samples the initiating defect was often some way from being the largest (merely within the top 35% of large defects). Using various ranking strategies including a range of parameters, we found that when the proximity to the surface and the pore aspect ratio were included the actual initiating defect was within the top 3% of defects ranked most harmful. This lays the basis for considering how the deposition parameters can be optimised to ensure that the distribution of pores is tailored to the distribution of applied stresses in additively manufactured parts to maximise the fatigue life for a given loading cycle.

Thermo-electric analysis of the interconnection of the LHC main superconducting bus bars

NASA Astrophysics Data System (ADS)

Granieri, P. P.; Breschi, M.; Casali, M.; Bottura, L.; Siemko, A.

2013-01-01

Spurred by the question of the maximum allowable energy for the operation of the Large Hadron Collider (LHC), we have progressed in the understanding of the thermo-electric behavior of the 13 kA superconducting bus bars interconnecting its main magnets. A deep insight of the underlying mechanisms is required to ensure the protection of the accelerator against undesired effects of resistive transitions. This is especially important in case of defective interconnections which can jeopardize the operation of the whole LHC. In this paper we present a numerical model of the interconnections between the main dipole and quadrupole magnets, validated against experimental tests of an interconnection sample with a purposely built-in defect. We consider defective interconnections featuring a lack of bonding among the superconducting cables and the copper stabilizer components, such as those that could be present in the machine. We evaluate the critical defect length limiting the maximum allowable current for powering the magnets. We determine the dependence of the critical defect length on different parameters as the heat transfer towards the cooling helium bath, the quality of manufacturing, the operating conditions and the protection system parameters, and discuss the relevant mechanisms.

LASER APPLICATIONS AND OTHER ASPECTS OF QUANTUM ELECTRONICS Nonlinearity, optoelectronic properties, and their correlations for some mixed ternary defect chalcopyrites

NASA Astrophysics Data System (ADS)

Dutta Roy, S.

2010-12-01

The refractive index, optical nonlinearity, lowest energy band gap, and other related parameters of some mixed defect ternary chalcopyrites are calculated using Levine's bond charge model and its modification developed by Samanta et al. for multinary and mixed compounds. The dependence of the band gap energy on the average quantum number, molecular weight, and anion displacement parameter is shown for the first time, which will be very useful for designing various optoelectronic and nonlinear laser devices.

Mechanistic Studies of Superplasticity of Structural Ceramics

DTIC Science & Technology

1992-02-01

green compact, with a higher density and and most of Ine heavier transition-metal fewer defects and agglomerates, has a cations of the third row, is very...between 60% to 65% of the theoretical defects is merely one which mediates the above solid "elec- density. Samples of 2Y-TZP and other TZPs were prepared...trolyte," although any tendency toward binding between similarly, except for a smaller dopant concentration ot 0.6% point defects and dopants to form

Defect-detection algorithm for noncontact acoustic inspection using spectrum entropy

NASA Astrophysics Data System (ADS)

Sugimoto, Kazuko; Akamatsu, Ryo; Sugimoto, Tsuneyoshi; Utagawa, Noriyuki; Kuroda, Chitose; Katakura, Kageyoshi

2015-07-01

In recent years, the detachment of concrete from bridges or tunnels and the degradation of concrete structures have become serious social problems. The importance of inspection, repair, and updating is recognized in measures against degradation. We have so far studied the noncontact acoustic inspection method using airborne sound and the laser Doppler vibrometer. In this method, depending on the surface state (reflectance, dirt, etc.), the quantity of the light of the returning laser decreases and optical noise resulting from the leakage of light reception arises. Some influencing factors are the stability of the output of the laser Doppler vibrometer, the low reflective characteristic of the measurement surface, the diffused reflection characteristic, measurement distance, and laser irradiation angle. If defect detection depends only on the vibration energy ratio since the frequency characteristic of the optical noise resembles white noise, the detection of optical noise resulting from the leakage of light reception may indicate a defective part. Therefore, in this work, the combination of the vibrational energy ratio and spectrum entropy is used to judge whether a measured point is healthy or defective or an abnormal measurement point. An algorithm that enables more vivid detection of a defective part is proposed. When our technique was applied in an experiment with real concrete structures, the defective part could be extracted more vividly and the validity of our proposed algorithm was confirmed.

Computational modelling of ovine critical-sized tibial defects with implanted scaffolds and prediction of the safety of fixator removal.

PubMed

Doyle, Heather; Lohfeld, Stefan; Dürselen, Lutz; McHugh, Peter

2015-04-01

Computational model geometries of tibial defects with two types of implanted tissue engineering scaffolds, β-tricalcium phosphate (β-TCP) and poly-ε-caprolactone (PCL)/β-TCP, are constructed from µ-CT scan images of the real in vivo defects. Simulations of each defect under four-point bending and under simulated in vivo axial compressive loading are performed. The mechanical stability of each defect is analysed using stress distribution analysis. The results of this analysis highlights the influence of callus volume, and both scaffold volume and stiffness, on the load-bearing abilities of these defects. Clinically-used image-based methods to predict the safety of removing external fixation are evaluated for each defect. Comparison of these measures with the results of computational analyses indicates that care must be taken in the interpretation of these measures. Copyright © 2015 Elsevier Ltd. All rights reserved.

First principles study of intrinsic defects in hexagonal tungsten carbide

NASA Astrophysics Data System (ADS)

Kong, Xiang-Shan; You, Yu-Wei; Xia, J. H.; Liu, C. S.; Fang, Q. F.; Luo, G.-N.; Huang, Qun-Ying

2010-11-01

The characteristics of intrinsic defects are important for the understanding of self-diffusion processes, mechanical strength, brittleness, and plasticity of tungsten carbide, which are present in the divertor of fusion reactors. Here, we use first-principles calculations to investigate the stability of point defects and their complexes in tungsten carbide. Our results confirm that the defect formation energies of carbon are much lower than that of tungsten and reveal the carbon vacancy to be the dominant defect in tungsten carbide. The C sbnd C dimer configuration along the dense a direction is the most stable configuration of carbon interstitial defect. The results of carbon defect diffusion show that the carbon vacancy stay for a wide range of temperature because of extremely high diffusion barriers, while carbon interstitial migration is activated at lower temperatures for its considerably lower activation energy. Both of them prefer to diffusion in carbon basal plane.

Effects of Defects on the Mechanical Properties of Kinked Silicon Nanowires.

PubMed

Chen, Yun; Zhang, Cheng; Li, Liyi; Tuan, Chia-Chi; Chen, Xin; Gao, Jian; He, Yunbo; Wong, Ching-Ping

2017-12-01

Kinked silicon nanowires (KSiNWs) have many special properties that make them attractive for a number of applications. The mechanical properties of KSiNWs play important roles in the performance of sensors. In this work, the effects of defects on the mechanical properties of KSiNWs are studied using molecular dynamics simulations and indirectly validated by experiments. It is found that kinks are weak points in the nanowire (NW) because of inharmonious deformation, resulting in a smaller elastic modulus than that of straight NWs. In addition, surface defects have more significant effects on the mechanical properties of KSiNWs than internal defects. The effects of the width or the diameter of the defects are larger than those of the length of the defects. Overall, the elastic modulus of KSiNWs is not sensitive to defects; therefore, KSiNWs have a great potential as strain or stress sensors in special applications.

Novel application of stem cell-derived factors for periodontal regeneration

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

Inukai, Takeharu, E-mail: t-inukai@med.nagoya-u.ac.jp; Katagiri, Wataru, E-mail: w-kat@med.nagoya-u.ac.jp; Yoshimi, Ryoko, E-mail: lianzi@med.nagoya-u.ac.jp

Highlights: Black-Right-Pointing-Pointer Mesenchymal stem cells (MSCs) secrete a variety of cytokines. Black-Right-Pointing-Pointer Cytokines were detected in conditioned medium from cultured MSCs (MSC-CM). Black-Right-Pointing-Pointer MSC-CM enhanced activation of dog MSCs and periodontal ligament cells. Black-Right-Pointing-Pointer MSC-CM significantly promoted alveolar bone and cementum regeneration. Black-Right-Pointing-Pointer Multiple cytokines contained in MSC-CM promote periodontal regeneration. -- Abstract: The effect of conditioned medium from cultured mesenchymal stem cells (MSC-CM) on periodontal regeneration was evaluated. In vitro, MSC-CM stimulated migration and proliferation of dog MSCs (dMSCs) and dog periodontal ligament cells (dPDLCs). Cytokines such as insulin-like growth factor, vascular endothelial growth factor, transforming growth factor-{beta}1, andmore » hepatocyte growth factor were detected in MSC-CM. In vivo, one-wall critical-size, intrabony periodontal defects were surgically created in the mandible of dogs. Dogs with these defects were divided into three groups that received MSC-CM, PBS, or no implants. Absorbable atelo-collagen sponges (TERUPLUG Registered-Sign ) were used as a scaffold material. Based on radiographic and histological observation 4 weeks after transplantation, the defect sites in the MSC-CM group displayed significantly greater alveolar bone and cementum regeneration than the other groups. These findings suggest that MSC-CM enhanced periodontal regeneration due to multiple cytokines contained in MSC-CM.« less

Advanced repair solution of clear defects on HTPSM by using nanomachining tool

NASA Astrophysics Data System (ADS)

Lee, Hyemi; Kim, Munsik; Jung, Hoyong; Kim, Sangpyo; Yim, Donggyu

2015-10-01

As the mask specifications become tighter for low k1 lithography, more aggressive repair accuracy is required below sub 20nm tech. node. To meet tight defect specifications, many maskshops select effective repair tools according to defect types. Normally, pattern defects are repaired by the e-beam repair tool and soft defects such as particles are repaired by the nanomachining tool. It is difficult for an e-beam repair tool to remove particle defects because it uses chemical reaction between gas and electron, and a nanomachining tool, which uses physical reaction between a nano-tip and defects, cannot be applied for repairing clear defects. Generally, film deposition process is widely used for repairing clear defects. However, the deposited film has weak cleaning durability, so it is easily removed by accumulated cleaning process. Although the deposited film is strongly attached on MoSiN(or Qz) film, the adhesive strength between deposited Cr film and MoSiN(or Qz) film becomes weaker and weaker by the accumulated energy when masks are exposed in a scanner tool due to the different coefficient of thermal expansion of each materials. Therefore, whenever a re-pellicle process is needed to a mask, all deposited repair points have to be confirmed whether those deposition film are damaged or not. And if a deposition point is damaged, repair process is needed again. This process causes longer and more complex process. In this paper, the basic theory and the principle are introduced to recover clear defects by using nanomachining tool, and the evaluated results are reviewed at dense line (L/S) patterns and contact hole (C/H) patterns. Also, the results using a nanomachining were compared with those using an e-beam repair tool, including the cleaning durability evaluated by the accumulated cleaning process. Besides, we discuss the phase shift issue and the solution about the image placement error caused by phase error.

Stable gray soliton pinned by a defect in a microcavity-polariton condensate.

PubMed

Chen, Ting-Wei; Hsieh, Wen-Feng; Cheng, Szu-Cheng

2015-09-21

We study the spatially localized dark state, called dark soliton, in a one-dimensional system of the non-resonantly pumped microcavity-polariton condensate (MPC). From the recent work by Xue and Matuszewski [Phys. Rev. Lett. 112, 216401 (2014)], we know that the dark soliton in the pure MPC system is unstable. But we find that a dark soliton pinned by a defect in the impure MPC becomes a gray soliton and can be stabilized by the presence of a defect. Moreover, the stable regime of the gray soliton is given in terms of the defect strength and pump parameter.

Topological defects in two-dimensional liquid crystals confined by a box

NASA Astrophysics Data System (ADS)

Yao, Xiaomei; Zhang, Hui; Chen, Jeff Z. Y.

2018-05-01

When a spatially uniform system that displays a liquid-crystal ordering on a two-dimensional surface is confined inside a rectangular box, the liquid crystal direction field develops inhomogeneous textures accompanied by topological defects because of the geometric frustrations. We show that the rich variety of nematic textures and defect patterns found in recent experimental and theoretical studies can be classified by the solutions of the rather fundamental, extended Onsager model. This is critically examined based on the determined free energies of different defect states, as functions of a few relevant, dimensionless geometric parameters.

Reliability-based management of buried pipelines considering external corrosion defects

NASA Astrophysics Data System (ADS)

Miran, Seyedeh Azadeh

Corrosion is one of the main deteriorating mechanisms that degrade the energy pipeline integrity, due to transferring corrosive fluid or gas and interacting with corrosive environment. Corrosion defects are usually detected by periodical inspections using in-line inspection (ILI) methods. In order to ensure pipeline safety, this study develops a cost-effective maintenance strategy that consists of three aspects: corrosion growth model development using ILI data, time-dependent performance evaluation, and optimal inspection interval determination. In particular, the proposed study is applied to a cathodic protected buried steel pipeline located in Mexico. First, time-dependent power-law formulation is adopted to probabilistically characterize growth of the maximum depth and length of the external corrosion defects. Dependency between defect depth and length are considered in the model development and generation of the corrosion defects over time is characterized by the homogenous Poisson process. The growth models unknown parameters are evaluated based on the ILI data through the Bayesian updating method with Markov Chain Monte Carlo (MCMC) simulation technique. The proposed corrosion growth models can be used when either matched or non-matched defects are available, and have ability to consider newly generated defects since last inspection. Results of this part of study show that both depth and length growth models can predict damage quantities reasonably well and a strong correlation between defect depth and length is found. Next, time-dependent system failure probabilities are evaluated using developed corrosion growth models considering prevailing uncertainties where three failure modes, namely small leak, large leak and rupture are considered. Performance of the pipeline is evaluated through failure probability per km (or called a sub-system) where each subsystem is considered as a series system of detected and newly generated defects within that sub-system. Sensitivity analysis is also performed to determine to which incorporated parameter(s) in the growth models reliability of the studied pipeline is most sensitive. The reliability analysis results suggest that newly generated defects should be considered in calculating failure probability, especially for prediction of long-term performance of the pipeline and also, impact of the statistical uncertainty in the model parameters is significant that should be considered in the reliability analysis. Finally, with the evaluated time-dependent failure probabilities, a life cycle-cost analysis is conducted to determine optimal inspection interval of studied pipeline. The expected total life-cycle costs consists construction cost and expected costs of inspections, repair, and failure. The repair is conducted when failure probability from any described failure mode exceeds pre-defined probability threshold after each inspection. Moreover, this study also investigates impact of repair threshold values and unit costs of inspection and failure on the expected total life-cycle cost and optimal inspection interval through a parametric study. The analysis suggests that a smaller inspection interval leads to higher inspection costs, but can lower failure cost and also repair cost is less significant compared to inspection and failure costs.

Effects of point defect concentrations of the reactive element oxides on the oxidation kinetics of pure Ni and Ni-Cr alloys

NASA Astrophysics Data System (ADS)

Yan, Ruey-Fong

The addition of some reactive element oxides, e.g. Ysb2Osb3 or ZrOsb2, has significant effects, e.g. improvement in scale adhesion and reduction in oxidation rate, on the oxidation behavior of chromia and alumina scale forming alloys at high temperatures. However, there is little agreement about how a small addition of an oxygen-active element can cause such profound effects. It was the goal of this project to study the growth kinetics of an oxide scale when different reactive-element oxides were added to pure Ni and Ni-Cr alloys and, consequently, to aid in clarifying the mechanism of reactive element effects. The oxidation kinetics were measured using a thermogravimetric analysis (TGA) method and the material characterization of oxide scale was conducted. The relationship between point defect structures and oxidation kinetics was discussed. The results in this research showed that Ysb2Osb3 and ZrOsb2 exhibited the reactive element effects on the oxidation behaviors of Ni and Ni-Cr alloys. In addition, the point defect concentrations of the reactive element oxide, Ysb2Osb3, were changed by doping of different valent oxides. The modification of point defect concentrations of the reactive element oxide dispersed phases did change the oxidation kinetics of the pure Ni and Ni-Cr alloys containing Ysb2Osb3. These results indicate that the transport properties of the reactive element oxide dispersed phases are one of the important factors in determining the growth rate of an oxide scale.

Quasibound states in short SNS junctions with point defects

NASA Astrophysics Data System (ADS)

Bespalov, A. A.

2018-04-01

Using the Green functions technique, we study the subgap spectrum of short three-dimensional superconductor-normal metal-superconductor junctions containing one or two point impurities in the normal layer. We find that a single nonmagnetic or magnetic defect induces two quasibound Shiba-like states. If the defect is located close to the junction edge, the energies of these states oscillate as functions of the distance between the impurity and the edge. In the case of two nonmagnetic impurities, there are generally four quasibound states (two per spin projection). Their energies oscillate as functions of the distance between the impurities, and reach their asymptotic values when this distance becomes much larger than the Fermi wavelength. The contributions of the impurities to the Josephson current, local density of states, and to the normal-state conductance of the junction are analyzed.

First-principles study of point defects in thorium carbide

NASA Astrophysics Data System (ADS)

Pérez Daroca, D.; Jaroszewicz, S.; Llois, A. M.; Mosca, H. O.

2014-11-01

Thorium-based materials are currently being investigated in relation with their potential utilization in Generation-IV reactors as nuclear fuels. One of the most important issues to be studied is their behavior under irradiation. A first approach to this goal is the study of point defects. By means of first-principles calculations within the framework of density functional theory, we study the stability and formation energies of vacancies, interstitials and Frenkel pairs in thorium carbide. We find that C isolated vacancies are the most likely defects, while C interstitials are energetically favored as compared to Th ones. These kind of results for ThC, to the best authors' knowledge, have not been obtained previously, neither experimentally, nor theoretically. For this reason, we compare with results on other compounds with the same NaCl-type structure.

First-Principles Study of Charge Diffusion between Proximate Solid-State Qubits and Its Implications on Sensor Applications

NASA Astrophysics Data System (ADS)

Chou, Jyh-Pin; Bodrog, Zoltán; Gali, Adam

2018-03-01

Solid-state qubits from paramagnetic point defects in solids are promising platforms to realize quantum networks and novel nanoscale sensors. Recent advances in materials engineering make it possible to create proximate qubits in solids that might interact with each other, leading to electron spin or charge fluctuation. Here we develop a method to calculate the tunneling-mediated charge diffusion between point defects from first principles and apply it to nitrogen-vacancy (NV) qubits in diamond. The calculated tunneling rates are in quantitative agreement with previous experimental data. Our results suggest that proximate neutral and negatively charged NV defect pairs can form a NV-NV molecule. A tunneling-mediated model for the source of decoherence of the near-surface NV qubits is developed based on our findings on the interacting qubits in diamond.

High resolution measurements supported by electronic structure calculations of two naphthalene derivatives: [1,5]- and [1,6]-naphthyridine--estimation of the zero point inertial defect for planar polycyclic aromatic compounds.

PubMed

Gruet, S; Goubet, M; Pirali, O

2014-06-21

Polycyclic aromatic hydrocarbons (PAHs) molecules are suspected to be present in the interstellar medium and to participate to the broad and unresolved emissions features, the so-called unidentified infrared bands. In the laboratory, very few studies report the rotationally resolved structure of such important class of molecules. In the present work, both experimental and theoretical approaches provide the first accurate determination of the rotational energy levels of two diazanaphthalene: [1,5]- and [1,6]-naphthyridine. [1,6]-naphthyridine has been studied at high resolution, in the microwave (MW) region using a Fourier transform microwave spectrometer and in the far-infrared (FIR) region using synchrotron-based Fourier transform spectroscopy. The very accurate set of ground state (GS) constants deduced from the analysis of the MW spectrum allowed the analysis of the most intense modes in the FIR (ν38-GS centered at about 483 cm(-1) and ν34-GS centered at about 842 cm(-1)). In contrast with [1,6]-naphthyridine, pure rotation spectroscopy of [1,5]-naphthyridine cannot be performed for symmetry reasons so the combined study of the two intense FIR modes (ν22-GS centered at about 166 cm(-1) and ν18-GS centered at about 818 cm(-1)) provided the GS and the excited states constants. Although the analysis of the very dense rotational patterns for such large molecules remains very challenging, relatively accurate anharmonic density functional theory calculations appeared as a highly relevant supporting tool to the analysis for both molecules. In addition, the good agreement between the experimental and calculated infrared spectrum shows that the present theoretical approach should provide useful data for the astrophysical models. Moreover, inertial defects calculated in the GS (ΔGS) of both molecules exhibit slightly negative values as previously observed for planar species of this molecular family. We adjusted the semi-empirical relations to estimate the zero-point inertial defect (Δ0) of polycyclic aromatic molecules and confirmed the contribution of low frequency out-of-plane vibrational modes to the GS inertial defects of PAHs, which is indeed a key parameter to validate the analysis of such large molecules.

An analysis of point defects induced by In, Al, Ni, and Sn dopants in Bridgman-grown CdZnTe detectors and their influence on trapping of charge carriers

DOE PAGES

Gul, R.; Roy, U. N.; James, R. B.

2017-03-15

In this paper, we studied point defects induced in Bridgman-grown CdZnTe detectors doped with Indium (In), Aluminium (Al), Nickel (Ni), and Tin (Sn). Point defects associated with different dopants were observed, and these defects were analyzed in detail for their contributions to electron/hole (e/h) trapping. We also explored the correlations between the nature and abundance of the point defects with their influence on the resistivity, electron mobility-lifetime (μτ e) product, and electron trapping time. We used current-deep level transient spectroscopy to determine the energy, capture cross-section, and concentration of each trap. Furthermore, we used the data to determine the trappingmore » and de-trapping times for the charge carriers. In In-doped CdZnTe detectors, uncompensated Cd vacancies (V Cd -) were identified as a dominant trap. The V Cd - were almost compensated in detectors doped with Al, Ni, and Sn, in addition to co-doping with In. Dominant traps related to the dopant were found at E v + 0.36 eV and E v + 1.1 eV, E c + 76 meV and E v + 0.61 eV, E v + 36 meV and E v + 0.86 eV, E v + 0.52 eV and E c + 0.83 eV in CZT:In, CZT:In + Al, CZT:In + Ni, and CZT:In + Sn, respectively. Results indicate that the addition of other dopants with In affects the type, nature, concentration (N t), and capture cross-section (σ) and hence trapping (t t) and de-trapping (t dt) times. Finally, the dopant-induced traps, their corresponding concentrations, and charge capture cross-section play an important role in the performance of radiation detectors, especially for devices that rely solely on electron transport.« less

An analysis of point defects induced by In, Al, Ni, and Sn dopants in Bridgman-grown CdZnTe detectors and their influence on trapping of charge carriers

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

Gul, R.; Roy, U. N.; James, R. B.

In this paper, we studied point defects induced in Bridgman-grown CdZnTe detectors doped with Indium (In), Aluminium (Al), Nickel (Ni), and Tin (Sn). Point defects associated with different dopants were observed, and these defects were analyzed in detail for their contributions to electron/hole (e/h) trapping. We also explored the correlations between the nature and abundance of the point defects with their influence on the resistivity, electron mobility-lifetime (μτ e) product, and electron trapping time. We used current-deep level transient spectroscopy to determine the energy, capture cross-section, and concentration of each trap. Furthermore, we used the data to determine the trappingmore » and de-trapping times for the charge carriers. In In-doped CdZnTe detectors, uncompensated Cd vacancies (V Cd -) were identified as a dominant trap. The V Cd - were almost compensated in detectors doped with Al, Ni, and Sn, in addition to co-doping with In. Dominant traps related to the dopant were found at E v + 0.36 eV and E v + 1.1 eV, E c + 76 meV and E v + 0.61 eV, E v + 36 meV and E v + 0.86 eV, E v + 0.52 eV and E c + 0.83 eV in CZT:In, CZT:In + Al, CZT:In + Ni, and CZT:In + Sn, respectively. Results indicate that the addition of other dopants with In affects the type, nature, concentration (N t), and capture cross-section (σ) and hence trapping (t t) and de-trapping (t dt) times. Finally, the dopant-induced traps, their corresponding concentrations, and charge capture cross-section play an important role in the performance of radiation detectors, especially for devices that rely solely on electron transport.« less

Assessment of rail long-pitch corrugation

NASA Astrophysics Data System (ADS)

Valehrach, Jan; Guziur, Petr; Riha, Tomas; Plasek, Otto

2017-09-01

The paper focuses on defects of the running surface of the rail, namely the rail corrugation defect and specifically long-pitch corrugation in curves of small radii. These defects cause a shorter life of the rails, greater maintenance costs and increase the noise and vibration pollution. Therefore, it is very important to understand the formation and development of the imperfection of the rails. In the paper, various sections of railway tracks in the Czech Republic are listed, each of them completed with comparison of defect development, the particular track superstructure, rolling stock, axle load, traffic load etc. Based on performed measurements, defect development has been proved as different on sections with similar (or even same) parameters. The paper assumes that a train velocity is the significant circumstance for defect development rates. Assessment of track section with under sleeper pads, which are expected to be the one of the possible ways to suppress the corrugation defect development, is included in evaluation.

Topological defects after a quench in a Bénard-Marangoni convection system.

PubMed

Casado, S; González-Viñas, W; Mancini, H; Boccaletti, S

2001-05-01

We report experimental evidence of the fact that, in a Bénard-Marangoni conduction-convection transition, the density of defects in the emerging structure scales as a power law in the quench time needed for the control parameter to ramp through the threshold. The obtained scaling exponents differ from the ones predicted and observed in the case in which the defects correspond to zeros in the amplitude of the global two-dimensional field.

Convergence of Ground and Excited State Properties of Divacancy Defects in 4H-SiC with Computational Cell Size

DTIC Science & Technology

2018-03-01

computational parameters needs to be established. We used density functional theory to compute defect formation energies of the neutral and charged hh... energies for the 3A to 3E transition (absorption, zero phonon lines, and emission), which is essential for optical initialization and read-out. We...PBE, defect formation energy , charge transition levels, absorption, zero phonon lines, emission 16. SECURITY CLASSIFICATION OF: 17. LIMITATION

Development of a Flexible Broadband Rayleigh Waves Comb Transducer with Nonequidistant Comb Interval for Defect Detection of Thick-Walled Pipelines

PubMed Central

He, Cunfu; Yan, Lyu; Zhang, Haijun

2018-01-01

It is necessary to develop a transducer that can quickly detect the inner and outer wall defects of thick-walled pipes, in order to ensure the safety of such pipes. In this paper, a flexible broadband Rayleigh-waves comb transducer based on PZT (lead zirconate titanate) for defect detection of thick-walled pipes is studied. The multiple resonant coupling theory is used to expand the transducer broadband and the FEA (Finite Element Analysis) method is used to optimize transducer array element parameters. Optimization results show that the best array element parameters of the transducer are when the transducer array element length is 30 mm, the thickness is 1.2 mm, the width of one end of is 1.5 mm, and the other end is 3 mm. Based on the optimization results, such a transducer was fabricated and its performance was tested. The test results were consistent with the finite-element simulation results, and the −3 dB bandwidth of the transducer reached 417 kHz. Transducer directivity test results show that the Θ−3dB beam width was equal to 10 °, to meet the defect detection requirements. Finally, defects of thick-walled pipes were detected using the transducer. The results showed that the transducer could detect the inner and outer wall defects of thick-walled pipes within the bandwidth. PMID:29498636

Development of a Flexible Broadband Rayleigh Waves Comb Transducer with Nonequidistant Comb Interval for Defect Detection of Thick-Walled Pipelines.

PubMed

Zhao, Huamin; He, Cunfu; Yan, Lyu; Zhang, Haijun

2018-03-02

It is necessary to develop a transducer that can quickly detect the inner and outer wall defects of thick-walled pipes, in order to ensure the safety of such pipes. In this paper, a flexible broadband Rayleigh-waves comb transducer based on PZT (lead zirconate titanate) for defect detection of thick-walled pipes is studied. The multiple resonant coupling theory is used to expand the transducer broadband and the FEA (Finite Element Analysis) method is used to optimize transducer array element parameters. Optimization results show that the best array element parameters of the transducer are when the transducer array element length is 30 mm, the thickness is 1.2 mm, the width of one end of is 1.5 mm, and the other end is 3 mm. Based on the optimization results, such a transducer was fabricated and its performance was tested. The test results were consistent with the finite-element simulation results, and the -3 dB bandwidth of the transducer reached 417 kHz. Transducer directivity test results show that the Θ -3dB beam width was equal to 10 °, to meet the defect detection requirements. Finally, defects of thick-walled pipes were detected using the transducer. The results showed that the transducer could detect the inner and outer wall defects of thick-walled pipes within the bandwidth.

On the ab initio calculation of vibrational formation entropy of point defect: the case of the silicon vacancy

NASA Astrophysics Data System (ADS)

Seeberger, Pia; Vidal, Julien

2017-08-01

Formation entropy of point defects is one of the last crucial elements required to fully describe the temperature dependence of point defect formation. However, while many attempts have been made to compute them for very complicated systems, very few works have been carried out such as to assess the different effects of finite size effects and precision on such quantity. Large discrepancies can be found in the literature for a system as primitive as the silicon vacancy. In this work, we have proposed a systematic study of formation entropy for silicon vacancy in its 3 stable charge states: neutral, +2 and -2 for supercells with size not below 432 atoms. Rationalization of the formation entropy is presented, highlighting importance of finite size error and the difficulty to compute such quantities due to high numerical requirement. It is proposed that the direct calculation of formation entropy of VSi using first principles methods will be plagued by very high computational workload (or large numerical errors) and finite size dependent results.

Thermal equilibrium concentrations and effects of negatively charged Ga vacancies in n-type GaAs

NASA Astrophysics Data System (ADS)

Tan, T. Y.; You, H.-M.; Gösele, U. M.

1993-03-01

We have calculated the thermal equilibrium concentrations of the various negatively charged Ga vacancy species in GaAs. The triply-negatively-charged Ga vacancy, V {Ga/3-}, has been emphasized, since it dominates Ga self-diffusion and Ga-Al interdiffusion under intrinsic and n-doping conditions, as well as the diffusion of Si donor atoms occupying Ga sites. Under strong n-doping conditions, the thermal equilibrium V {Ga/3-}concentration, C_{V_{_{Ga} }^{3 - } }^{eq} (n), has been found to exhibit a temperature independence or a negative temperature dependence, i.e., the C_{V_{_{Ga} }^{3 - } }^{eq} (n) value is either unchanged or increases as the temperature is lowered. This is quite contrary to the normal point defect behavior for which the point defect thermal equilibrium concentration decreases as the temperature is lowered. This C_{V_{_{Ga} }^{3 - } }^{eq} (n) property provides explanations to a number of outstanding experimental results, either requiring the interpretation that V {Ga/3-}has attained its thermal equilibrium concentration at the onset of each experiment, or requiring mechanisms involving point defect non-equilibrium phenomena.

Defect identification for the As Ga family

NASA Astrophysics Data System (ADS)

Overhof, H.; Spaeth, J.-M.

2003-12-01

The AsGa family consists of at least four distinctly different point defects including the technologically important EL2 defect. While the different members are easily distinguished from their MCDA spectra, the differences of the hf and shf interactions as derived from ODEPR and ODENDOR are rather small. We present ab initio calculations using the LMTO-ASA Green's function method for a variety of defect models that might be relevant for the identification of AsGa-related defects. We confirm the identification of the isolated AsGa and show that the {AsGa-X2} defect must be identified with the nearest-neighbor antistructure pair rather than with the {AsGa-VAs} pair. For the {AsGa-X1} defect a distant antistructure pair is a likely candidate. For the EL2, the most important member of the AsGa family, we have not found a conclusive defect model. The recent ODENDOR data are similar to those of the distant orthorhombic {AsGa-VGa} pair, which, however is a triple acceptor and not a donor.

TiO2--a prototypical memristive material.

PubMed

Szot, K; Rogala, M; Speier, W; Klusek, Z; Besmehn, A; Waser, R

2011-06-24

Redox-based memristive switching has been observed in many binary transition metal oxides and related compounds. Since, on the one hand, many recent reports utilize TiO(2) for their studies of the memristive phenomenon and, on the other hand, there is a long history of the electronic structure and the crystallographic structure of TiO(2) under the impact of reduction and oxidation processes, we selected this material as a prototypical material to provide deeper insight into the mechanisms behind memristive switching. In part I, we briefly outline the results of the historical and recent studies of electroforming and resistive switching of TiO(2)-based cells. We describe the (tiny) stoichiometrical range for TiO(2 - x) as a homogeneous compound, the aggregation of point defects (oxygen vacancies) into extended defects, and the formation of the various Magnéli phases. Furthermore, we discuss the driving forces for these solid-state reactions from the thermodynamical point of view. In part II, we provide new experimental details about the hierarchical transformation of TiO(2) single crystals into Magnéli phases, and vice versa, under the influence of chemical, electrical and thermal gradients, on the basis of the macroscopic and nanoscopic measurements. Those include thermogravimetry, high-temperature x-ray diffraction (XRD), high-temperature conductivity measurements, as well as low-energy electron diffraction (LEED), x-ray photoelectron spectroscopy (XPS), and LC-AFM (atomic force microscope equipped with a conducting tip) studies. Conclusions are drawn concerning the relevant parameters that need to be controlled in order to tailor the memristive properties.

On the interplay between phonon-boundary scattering and phonon-point-defect scattering in SiGe thin films

NASA Astrophysics Data System (ADS)

Iskandar, A.; Abou-Khalil, A.; Kazan, M.; Kassem, W.; Volz, S.

2015-03-01

This paper provides theoretical understanding of the interplay between the scattering of phonons by the boundaries and point-defects in SiGe thin films. It also provides a tool for the design of SiGe-based high-efficiency thermoelectric devices. The contributions of the alloy composition, grain size, and film thickness to the phonon scattering rate are described by a model for the thermal conductivity based on the single-mode relaxation time approximation. The exact Boltzmann equation including spatial dependence of phonon distribution function is solved to yield an expression for the rate at which phonons scatter by the thin film boundaries in the presence of the other phonon scattering mechanisms. The rates at which phonons scatter via normal and resistive three-phonon processes are calculated by using perturbation theories with taking into account dispersion of confined acoustic phonons in a two dimensional structure. The vibrational parameters of the model are deduced from the dispersion of confined acoustic phonons as functions of temperature and crystallographic direction. The accuracy of the model is demonstrated with reference to recent experimental investigations regarding the thermal conductivity of single-crystal and polycrystalline SiGe films. The paper describes the strength of each of the phonon scattering mechanisms in the full temperature range. Furthermore, it predicts the alloy composition and film thickness that lead to minimum thermal conductivity in a single-crystal SiGe film, and the alloy composition and grain size that lead to minimum thermal conductivity in a polycrystalline SiGe film.

Purification/annealing of graphene with 100-MeV Ag ion irradiation

PubMed Central

2014-01-01

Studies on interaction of graphene with radiation are important because of nanolithographic processes in graphene-based electronic devices and for space applications. Since the electronic properties of graphene are highly sensitive to the defects and number of layers in graphene sample, it is desirable to develop tools to engineer these two parameters. We report swift heavy ion (SHI) irradiation-induced annealing and purification effects in graphene films, similar to that observed in our studies on fullerenes and carbon nanotubes (CNTs). Raman studies after irradiation with 100-MeV Ag ions (fluences from 3 × 1010 to 1 × 1014 ions/cm2) show that the disorder parameter α, defined by ID/IG ratio, decreases at lower fluences but increases at higher fluences beyond 1 × 1012 ions/cm2. This indicates that SHI induces annealing effects at lower fluences. We also observe that the number of graphene layers is reduced at fluences higher than 1 × 1013 ions/cm2. Using inelastic thermal spike model calculations, we estimate a radius of 2.6 nm for ion track core surrounded by a halo extending up to 11.6 nm. The transient temperature above the melting point in the track core results in damage, whereas lower temperature in the track halo is responsible for annealing. The results suggest that SHI irradiation fluence may be used as one of the tools for defect annealing and manipulation of the number of graphene layers. PACS 60.80.x; 81.05.ue PMID:24636520

Atomistic simulations of stainless steels: a many-body potential for the Fe-Cr-C system.

PubMed

Henriksson, K O E; Björkas, C; Nordlund, K

2013-11-06

Stainless steels found in real-world applications usually have some C content in the base Fe-Cr alloy, resulting in hard and dislocation-pinning carbides-Fe3C (cementite) and Cr23C6-being present in the finished steel product. The higher complexity of the steel microstructure has implications, for example, for the elastic properties and the evolution of defects such as Frenkel pairs and dislocations. This makes it necessary to re-evaluate the effects of basic radiation phenomena and not simply to rely on results obtained from purely metallic Fe-Cr alloys. In this report, an analytical interatomic potential parameterization in the Abell-Brenner-Tersoff form for the entire Fe-Cr-C system is presented to enable such calculations. The potential reproduces, for example, the lattice parameter(s), formation energies and elastic properties of the principal Fe and Cr carbides (Fe3C, Fe5C2, Fe7C3, Cr3C2, Cr7C3, Cr23C6), the Fe-Cr mixing energy curve, formation energies of simple C point defects in Fe and Cr, and the martensite lattice anisotropy, with fair to excellent agreement with empirical results. Tests of the predictive power of the potential show, for example, that Fe-Cr nanowires and bulk samples become elastically stiffer with increasing Cr and C concentrations. High-concentration nanowires also fracture at shorter relative elongations than wires made of pure Fe. Also, tests with Fe3C inclusions show that these act as obstacles for edge dislocations moving through otherwise pure Fe.

Atomistic simulations of stainless steels: a many-body potential for the Fe-Cr-C system

NASA Astrophysics Data System (ADS)

Henriksson, K. O. E.; Björkas, C.; Nordlund, K.

2013-11-01

Stainless steels found in real-world applications usually have some C content in the base Fe-Cr alloy, resulting in hard and dislocation-pinning carbides—Fe3C (cementite) and Cr23C6—being present in the finished steel product. The higher complexity of the steel microstructure has implications, for example, for the elastic properties and the evolution of defects such as Frenkel pairs and dislocations. This makes it necessary to re-evaluate the effects of basic radiation phenomena and not simply to rely on results obtained from purely metallic Fe-Cr alloys. In this report, an analytical interatomic potential parameterization in the Abell-Brenner-Tersoff form for the entire Fe-Cr-C system is presented to enable such calculations. The potential reproduces, for example, the lattice parameter(s), formation energies and elastic properties of the principal Fe and Cr carbides (Fe3C, Fe5C2, Fe7C3, Cr3C2, Cr7C3, Cr23C6), the Fe-Cr mixing energy curve, formation energies of simple C point defects in Fe and Cr, and the martensite lattice anisotropy, with fair to excellent agreement with empirical results. Tests of the predictive power of the potential show, for example, that Fe-Cr nanowires and bulk samples become elastically stiffer with increasing Cr and C concentrations. High-concentration nanowires also fracture at shorter relative elongations than wires made of pure Fe. Also, tests with Fe3C inclusions show that these act as obstacles for edge dislocations moving through otherwise pure Fe.

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

Volker, Arno; Hunter, Alan

Anisotropic materials are being used increasingly in high performance industrial applications, particularly in the aeronautical and nuclear industries. Some important examples of these materials are composites, single-crystal and heavy-grained metals. Ultrasonic array imaging in these materials requires exact knowledge of the anisotropic material properties. Without this information, the images can be adversely affected, causing a reduction in defect detection and characterization performance. The imaging operation can be formulated in two consecutive and reciprocal focusing steps, i.e., focusing the sources and then focusing the receivers. Applying just one of these focusing steps yields an interesting intermediate domain. The resulting common focusmore » point gather (CFP-gather) can be interpreted to determine the propagation operator. After focusing the sources, the observed travel-time in the CFP-gather describes the propagation from the focus point to the receivers. If the correct propagation operator is used, the measured travel-times should be the same as the time-reversed focusing operator due to reciprocity. This makes it possible to iteratively update the focusing operator using the data only and allows the material to be imaged without explicit knowledge of the anisotropic material parameters. Furthermore, the determined propagation operator can also be used to invert for the anisotropic medium parameters. This paper details the proposed technique and demonstrates its use on simulated array data from a specimen of Inconel single-crystal alloy commonly used in the aeronautical and nuclear industries.« less

Mechanical properties of glass fiber-reinforced endodontic posts.

PubMed

Cheleux, Nicolas; Sharrock, Patrick J

2009-10-01

Five types of posts from three different manufacturers (RTD, France, Carbotech, France and Ivoclar-Vivadent, Liechenstein) were subjected to three-point bending tests in order to obtain fatigue results, flexural strength and modulus. Transverse and longitudinal polished sections were examined by scanning electron microscopy and evaluated by computer-assisted image analysis. Physical parameters, including volume % of fibers, their dispersion index and coordination number, were calculated and correlated with mechanical properties. The weaker posts showed more fiber dispersion, higher resin contents, larger numbers of visible defects and reduced fatigue resistance. The flexural strength was inversely correlated with fiber diameter and the flexural modulus was weakly related to coordination number, volume % of fibers and dispersion index. The interfacial adhesion between the silica fibers and the resin matrix was observed to be of paramount importance.

Optimizations on supply and distribution of dissolved oxygen in constructed wetlands: A review.

PubMed

Liu, Huaqing; Hu, Zhen; Zhang, Jian; Ngo, Huu Hao; Guo, Wenshan; Liang, Shuang; Fan, Jinlin; Lu, Shaoyong; Wu, Haiming

2016-08-01

Dissolved oxygen (DO) is one of the most important factors that can influence pollutants removal in constructed wetlands (CWs). However, problems of insufficient oxygen supply and inappropriate oxygen distribution commonly exist in traditional CWs. Detailed analyses of DO supply and distribution characteristics in different types of CWs were introduced. It can be concluded that atmospheric reaeration (AR) served as the promising point on oxygen intensification. The paper summarized possible optimizations of DO in CWs to improve its decontamination performance. Process (tidal flow, drop aeration, artificial aeration, hybrid systems) and parameter (plant, substrate and operating) optimizations are particularly discussed in detail. Since economic and technical defects are still being cited in current studies, future prospects of oxygen research in CWs terminate this review. Copyright © 2016. Published by Elsevier Ltd.

Atomic interaction of the MEAM type for the study of intermetallics in the Al-U alloy

NASA Astrophysics Data System (ADS)

Pascuet, M. I.; Fernández, J. R.

2015-12-01

Interaction for both pure Al and Al-U alloys of the MEAM type are developed. The obtained Al interatomic potential assures its compatibility with the details of the framework presently adopted. The Al-U interaction fits various properties of the Al2U, Al3U and Al4U intermetallics. The potential verifies the stability of the intermetallic structures in a temperature range compatible with that observed in the phase diagram, and also takes into account the greater stability of these structures relative to others that are competitive in energy. The intermetallics are characterized by calculating elastic and thermal properties and point defect parameters. Molecular dynamics simulations show a growth of the Al3U intermetallic in the Al/U interface in agreement with experimental evidence.

Observation of defects evolution in electronic materials

NASA Astrophysics Data System (ADS)

Jang, Jung Hun

Advanced characterization techniques have been used to obtain a better understanding of the microstructure of electronic materials. The structural evolution, especially defects, has been investigated during the film growth and post-growth processes. Obtaining the relation between the defect evolution and growth/post-growth parameters is very important to obtain highly crystalline films. In this work, the growth and post-growth related defects in GaN, ZnO, strained-Si/SiGe films have been studied using several advanced characterization techniques. First of all, the growth of related defects in GaN and p-type ZnO films have been studied. The effect of growth parameters, such as growth temperature, gas flow rate, dopants used during the deposition, on the crystalline quality of the GaN and ZnO layers was investigated by high resolution X-ray diffraction (HRXRD) and transmission electron microscopy (TEM). In GaN films, it was found that the edge and mixed type threading dislocations were the dominant defects so that the only relevant figure of merit (FOM) for the crystalline quality should be the FWHM value of o-RC of the surface perpendicular plane which could be determined by a grazing incidence x-ray diffraction (GIXD) technique as shown in this work. The understanding of the relationship between the defect evolution and growth parameters allowed for the growth of high crystalline GaN films. For ZnO films, it was found that the degree of texture and crystalline quality of P-doped ZnO films decreased with increasing the phosphorus atomic percent. In addition, the result from the x-ray diffraction line profile analysis showed that the 0.5 at % P-doped ZnO film showed much higher microstrain than the 1.0 at % P-doped ZnO film, which indicated that the phosphorus atoms were segregated with increasing P atomic percentage. Finally, post-growth related defects in strained-Si/SiGe films were investigated. Postgrowth processes used in this work included high temperature N2 annealing, ion-implantation, and thermal oxidation. Advanced characterization techniques have been used to obtain information about strain, relaxation, layer thickness, elemental composition, defects, surface/interface morphology changes and so on. Based on the understanding of defects behavior during the strain relaxation after post thermal processes, a new manufacturing process to obtain highly-relaxed and thin Si1-xGex layers, which could be used as virtual substrates for strained-Si applications, was found.

Analysis of oxygen potential of (U 0.7Pu 0.3)O 2±x and (U 0.8Pu 0.2)O 2±x based on point defect chemistry

NASA Astrophysics Data System (ADS)

Kato, Masato; Konashi, Kenji; Nakae, Nobuo

2009-06-01

Stoichiometries in (U 0.7Pu 0.3)O 2±x and (U 0.8Pu 0.2)O 2±x were analyzed with the experimental data of oxygen potential based on point defect chemistry. The relationship between the deviation x of stoichiometric composition and the oxygen partial pressure P was evaluated using a Kröger-Vink diagram. The concentrations of the point defects in uranium and plutonium mixed oxide (MOX) were estimated from the measurement data of oxygen potentials as functions of temperature and P. The analysis results showed that x was proportional to PO2±1/2 near the stoichiometric region of both (U 0.7Pu 0.3)O 2±x and (U 0.8Pu 0.2)O 2±x, which suggested that intrinsic ionization was the dominant defect. A model to calculate oxygen potential was derived and it represented the experimental data accurately. Further, the model estimated the thermodynamic data, ΔH and ΔS, of stoichiometric (U 0.7Pu 0.3)O 2.00 and (U 0.8Pu 0.2)O 2.00 as -552.5 kJ·mol -1 and -149.7 J·mol -1, and -674.0 kJ · mol -1 and -219.4 J · mol -1, respectively.

Characterization and manipulation of individual defects in insulating hexagonal boron nitride using scanning tunnelling microscopy.

PubMed

Wong, Dillon; Velasco, Jairo; Ju, Long; Lee, Juwon; Kahn, Salman; Tsai, Hsin-Zon; Germany, Chad; Taniguchi, Takashi; Watanabe, Kenji; Zettl, Alex; Wang, Feng; Crommie, Michael F

2015-11-01

Defects play a key role in determining the properties and technological applications of nanoscale materials and, because they tend to be highly localized, characterizing them at the single-defect level is of particular importance. Scanning tunnelling microscopy has long been used to image the electronic structure of individual point defects in conductors, semiconductors and ultrathin films, but such single-defect electronic characterization remains an elusive goal for intrinsic bulk insulators. Here, we show that individual native defects in an intrinsic bulk hexagonal boron nitride insulator can be characterized and manipulated using a scanning tunnelling microscope. This would typically be impossible due to the lack of a conducting drain path for electrical current. We overcome this problem by using a graphene/boron nitride heterostructure, which exploits the atomically thin nature of graphene to allow the visualization of defect phenomena in the underlying bulk boron nitride. We observe three different defect structures that we attribute to defects within the bulk insulating boron nitride. Using scanning tunnelling spectroscopy we obtain charge and energy-level information for these boron nitride defect structures. We also show that it is possible to manipulate the defects through voltage pulses applied to the scanning tunnelling microscope tip.

Simulation of 7050 Wrought Aluminum Alloy Wheel Die Forging and its Defects Analysis based on DEFORM

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

Huang Shiquan; Yi Youping; Zhang Yuxun

2010-06-15

Defects such as folding, intercrystalline cracking and flow lines outcrop are very likely to occur in the forging of aluminum alloy. Moreover, it is difficult to achieve the optimal set of process parameters just by trial and error within an industrial environment. In producing 7050 wrought aluminum alloy wheel, a rigid-plastic finite element method (FEM) analysis has been performed to optimize die forging process. Processing parameters were analyzed, focusing on the effects of punch speed, friction factor and temperature. Meanwhile, mechanism as well as the evolution with respect to the defects of the wrought wheel was studied in details. Frommore » an analysis of the results, isothermal die forging was proposed for producing 7050 aluminum alloy wheel with good mechanical properties. Finally, verification experiment was carried out on hydropress.« less

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

Yang, Yongsoo; Chen, Chien-Chun; Scott, M. C.

Perfect crystals are rare in nature. Real materials often contain crystal defects and chemical order/disorder such as grain boundaries, dislocations, interfaces, surface reconstructions and point defects. Such disruption in periodicity strongly affects material properties and functionality. Despite rapid development of quantitative material characterization methods, correlating three-dimensional (3D) atomic arrangements of chemical order/disorder and crystal defects with material properties remains a challenge. On a parallel front, quantum mechanics calculations such as density functional theory (DFT) have progressed from the modelling of ideal bulk systems to modelling ‘real’ materials with dopants, dislocations, grain boundaries and interfaces; but these calculations rely heavily onmore » average atomic models extracted from crystallography. To improve the predictive power of first-principles calculations, there is a pressing need to use atomic coordinates of real systems beyond average crystallographic measurements. Here we determine the 3D coordinates of 6,569 iron and 16,627 platinum atoms in an iron-platinum nanoparticle, and correlate chemical order/disorder and crystal defects with material properties at the single-atom level. We identify rich structural variety with unprecedented 3D detail including atomic composition, grain boundaries, anti-phase boundaries, anti-site point defects and swap defects. We show that the experimentally measured coordinates and chemical species with 22 picometre precision can be used as direct input for DFT calculations of material properties such as atomic spin and orbital magnetic moments and local magnetocrystalline anisotropy. The work presented here combines 3D atomic structure determination of crystal defects with DFT calculations, which is expected to advance our understanding of structure–property relationships at the fundamental level.« less

Deciphering chemical order/disorder and material properties at the single-atom level.

PubMed

Yang, Yongsoo; Chen, Chien-Chun; Scott, M C; Ophus, Colin; Xu, Rui; Pryor, Alan; Wu, Li; Sun, Fan; Theis, Wolfgang; Zhou, Jihan; Eisenbach, Markus; Kent, Paul R C; Sabirianov, Renat F; Zeng, Hao; Ercius, Peter; Miao, Jianwei

2017-02-01

Perfect crystals are rare in nature. Real materials often contain crystal defects and chemical order/disorder such as grain boundaries, dislocations, interfaces, surface reconstructions and point defects. Such disruption in periodicity strongly affects material properties and functionality. Despite rapid development of quantitative material characterization methods, correlating three-dimensional (3D) atomic arrangements of chemical order/disorder and crystal defects with material properties remains a challenge. On a parallel front, quantum mechanics calculations such as density functional theory (DFT) have progressed from the modelling of ideal bulk systems to modelling 'real' materials with dopants, dislocations, grain boundaries and interfaces; but these calculations rely heavily on average atomic models extracted from crystallography. To improve the predictive power of first-principles calculations, there is a pressing need to use atomic coordinates of real systems beyond average crystallographic measurements. Here we determine the 3D coordinates of 6,569 iron and 16,627 platinum atoms in an iron-platinum nanoparticle, and correlate chemical order/disorder and crystal defects with material properties at the single-atom level. We identify rich structural variety with unprecedented 3D detail including atomic composition, grain boundaries, anti-phase boundaries, anti-site point defects and swap defects. We show that the experimentally measured coordinates and chemical species with 22 picometre precision can be used as direct input for DFT calculations of material properties such as atomic spin and orbital magnetic moments and local magnetocrystalline anisotropy. This work combines 3D atomic structure determination of crystal defects with DFT calculations, which is expected to advance our understanding of structure-property relationships at the fundamental level.

Production and aging of paramagnetic point defects in P-doped floating zone silicon irradiated with high fluence 27 MeV electrons

NASA Astrophysics Data System (ADS)

Joita, A. C.; Nistor, S. V.

2018-04-01

Enhancing the long term stable performance of silicon detectors used for monitoring the position and flux of the particle beams in high energy physics experiments requires a better knowledge of the nature, stability, and transformation properties of the radiation defects created over the operation time. We report the results of an electron spin resonance investigation in the nature, transformation, and long term stability of the irradiation paramagnetic point defects (IPPDs) produced by high fluence (2 × 1016 cm-2), high energy (27 MeV) electrons in n-type, P-doped standard floating zone silicon. We found out that both freshly irradiated and aged (i.e., stored after irradiation for 3.5 years at 250 K) samples mainly contain negatively charged tetravacancy and pentavacancy defects in the first case and tetravacancy defects in the second one. The fact that such small cluster vacancy defects have not been observed by irradiation with low energy (below 5 MeV) electrons, but were abundantly produced by irradiation with neutrons, strongly suggests the presence of the same mechanism of direct formation of small vacancy clusters by irradiation with neutrons and high energy, high fluence electrons, in agreement with theoretical predictions. Differences in the nature and annealing properties of the IPPDs observed between the 27 MeV electrons freshly irradiated, and irradiated and aged samples were attributed to the presence of a high concentration of divacancies in the freshly irradiated samples, defects which transform during storage at 250 K through diffusion and recombination processes.

Exciton polariton spectra and limiting factors for the room-temperature photoluminescence efficiency in ZnO

NASA Astrophysics Data System (ADS)

Chichibu, S. F.; Uedono, A.; Tsukazaki, A.; Onuma, T.; Zamfirescu, M.; Ohtomo, A.; Kavokin, A.; Cantwell, G.; Litton, C. W.; Sota, T.; Kawasaki, M.

2005-04-01

Static and dynamic responses of excitons in state-of-the-art bulk and epitaxial ZnO are reviewed to support the possible realization of polariton lasers, which are coherent and monochromatic light sources due to Bose condensation of exciton-polaritons in semiconductor microcavities (MCs). To grasp the current problems and to pave the way for obtaining ZnO epilayers of improved quality, the following four principal subjects are treated: (i) polarized optical reflectance (OR), photoreflectance (PR) and photoluminescence (PL) spectra of the bulk and epitaxial ZnO were recorded at 8 K. Energies of PR resonances corresponded to those of upper and lower exciton-polariton branches, where A-, B- and C-excitons couple simultaneously to an electromagnetic wave. PL peaks due to the corresponding polariton branches were observed. Longitudinal-transverse splittings (ωLT) of the corresponding excitons were 1.5, 11.1 and 13.1 meV, respectively. The latter two values are more than two orders of magnitude greater than that of GaAs being 0.08 meV. (ii) Using these values and material parameters, corresponding vacuum-field Rabi splitting of exciton-polaritons coupled to a model MC mode was calculated to be 191 meV, which is the highest value ever reported for semiconductor MCs and satisfies the requirements to observe the strong exciton-light coupling regime necessary for polariton lasing above room temperature. (iii) Polarized OR and PR spectra of an out-plane nonpolar (1\\,1\\,\\bar{2}\\,0) ZnO epilayer grown by laser-assisted molecular beam epitaxy (L-MBE) were measured, since ZnO quantum wells (QWs) grown in nonpolar orientations are expected to show higher emission efficiencies due to the elimination of spontaneous and piezoelectric polarization fields normal to the QW plane. They exhibited in-plane anisotropic exciton resonances according to the polarization selection rules for anisotropically-strained wurzite material. (iv) Impacts of point defects on the nonradiative processes in L-MBE ZnO were studied using time-resolved PL making a connection with the results of positron annihilation measurement. Free excitonic PL intensity at room temperature naturally increased with the increase in nonradiative lifetime (τnr). The value of τnr increased and density or size of Zn vacancies (VZn) decreased with increasing growth temperature (Tg) in heteroepitaxial films grown on a ScAlMgO4 substrate, and the use of homoepitaxial substrates further reduced VZn density. The value of τnr was shown to increase with the decrease in gross density of positively and negatively charged and neutral point defects including complexes rather than with the decrease in VZn density. The results indicate that the nonradiative recombination process is governed not by single point defects, but by certain defects introduced with the incorporation of VZn, such as VZn-defect complexes. As a result of defect elimination by growing the films at high Tg followed by subsequent post-growth in situ annealing, combined with the use of high-temperature-annealed ZnO self-buffer layer, a record long τnr for spontaneous emission of 3.8 ns was obtained at room temperature. By using progressively improving epitaxial growth methods, the polariton laser effect is expected to be observed at room temperature in the near future.

Elastic dependence of defect modes in one-dimensional photonic crystals with a cholesteric elastomer slab

NASA Astrophysics Data System (ADS)

Avendanño, Carlos G.; Martínez, Daniel

2018-07-01

We studied the transmission spectra in a one-dimensional dielectric multilayer photonic structure containing a cholesteric liquid crystal elastomer layer as a defect. For circularly polarized incident electromagnetic waves, we analyzed the optical defect modes induced in the band gap spectrum as a function of the incident angle and the axial strain applied along the same axis as the periodic medium. The physical parameters of the structure were chosen in such a way the photonic band gap of the cholesteric elastomer lies inside that of the multilayer. We found that, in addition to the defect modes associated with the thickness of the defect layer and the anisotropy of the elastic polymer, two new defect modes appear at both band edges of the cholesteric structure, whose amplitudes and spectral positions can be elastically tuned. Particularly, we showed that, at normal incidence, the defect modes shift toward the long-wavelength region with the strain; whereas, for constant elongation, such defects move toward larger frequencies with the incidence angle.

Fitting a defect non-linear model with or without prior, distinguishing nuclear reaction products as an example.

PubMed

Helgesson, P; Sjöstrand, H

2017-11-01

Fitting a parametrized function to data is important for many researchers and scientists. If the model is non-linear and/or defect, it is not trivial to do correctly and to include an adequate uncertainty analysis. This work presents how the Levenberg-Marquardt algorithm for non-linear generalized least squares fitting can be used with a prior distribution for the parameters and how it can be combined with Gaussian processes to treat model defects. An example, where three peaks in a histogram are to be distinguished, is carefully studied. In particular, the probability r 1 for a nuclear reaction to end up in one out of two overlapping peaks is studied. Synthetic data are used to investigate effects of linearizations and other assumptions. For perfect Gaussian peaks, it is seen that the estimated parameters are distributed close to the truth with good covariance estimates. This assumes that the method is applied correctly; for example, prior knowledge should be implemented using a prior distribution and not by assuming that some parameters are perfectly known (if they are not). It is also important to update the data covariance matrix using the fit if the uncertainties depend on the expected value of the data (e.g., for Poisson counting statistics or relative uncertainties). If a model defect is added to the peaks, such that their shape is unknown, a fit which assumes perfect Gaussian peaks becomes unable to reproduce the data, and the results for r 1 become biased. It is, however, seen that it is possible to treat the model defect with a Gaussian process with a covariance function tailored for the situation, with hyper-parameters determined by leave-one-out cross validation. The resulting estimates for r 1 are virtually unbiased, and the uncertainty estimates agree very well with the underlying uncertainty.

Fitting a defect non-linear model with or without prior, distinguishing nuclear reaction products as an example

NASA Astrophysics Data System (ADS)

Helgesson, P.; Sjöstrand, H.

2017-11-01

Fitting a parametrized function to data is important for many researchers and scientists. If the model is non-linear and/or defect, it is not trivial to do correctly and to include an adequate uncertainty analysis. This work presents how the Levenberg-Marquardt algorithm for non-linear generalized least squares fitting can be used with a prior distribution for the parameters and how it can be combined with Gaussian processes to treat model defects. An example, where three peaks in a histogram are to be distinguished, is carefully studied. In particular, the probability r1 for a nuclear reaction to end up in one out of two overlapping peaks is studied. Synthetic data are used to investigate effects of linearizations and other assumptions. For perfect Gaussian peaks, it is seen that the estimated parameters are distributed close to the truth with good covariance estimates. This assumes that the method is applied correctly; for example, prior knowledge should be implemented using a prior distribution and not by assuming that some parameters are perfectly known (if they are not). It is also important to update the data covariance matrix using the fit if the uncertainties depend on the expected value of the data (e.g., for Poisson counting statistics or relative uncertainties). If a model defect is added to the peaks, such that their shape is unknown, a fit which assumes perfect Gaussian peaks becomes unable to reproduce the data, and the results for r1 become biased. It is, however, seen that it is possible to treat the model defect with a Gaussian process with a covariance function tailored for the situation, with hyper-parameters determined by leave-one-out cross validation. The resulting estimates for r1 are virtually unbiased, and the uncertainty estimates agree very well with the underlying uncertainty.

Fabrication Quality Analysis of a Fiber Optic Refractive Index Sensor Created by CO2 Laser Machining

PubMed Central

Chen, Chien-Hsing; Yeh, Bo-Kuan; Tang, Jaw-Luen; Wu, Wei-Te

2013-01-01

This study investigates the CO2 laser-stripped partial cladding of silica-based optic fibers with a core diameter of 400 μm, which enables them to sense the refractive index of the surrounding environment. However, inappropriate treatments during the machining process can generate a number of defects in the optic fiber sensors. Therefore, the quality of optic fiber sensors fabricated using CO2 laser machining must be analyzed. The results show that analysis of the fiber core size after machining can provide preliminary defect detection, and qualitative analysis of the optical transmission defects can be used to identify imperfections that are difficult to observe through size analysis. To more precisely and quantitatively detect fabrication defects, we included a tensile test and numerical aperture measurements in this study. After a series of quality inspections, we proposed improvements to the existing CO2 laser machining parameters, namely, a vertical scanning pathway, 4 W of power, and a feed rate of 9.45 cm/s. Using these improved parameters, we created optical fiber sensors with a core diameter of approximately 400 μm, no obvious optical transmission defects, a numerical aperture of 0.52 ± 0.019, a 0.886 Weibull modulus, and a 1.186 Weibull-shaped parameter. Finally, we used the optical fiber sensor fabricated using the improved parameters to measure the refractive indices of various solutions. The results show that a refractive-index resolution of 1.8 × 10−4 RIU (linear fitting R2 = 0.954) was achieved for sucrose solutions with refractive indices ranging between 1.333 and 1.383. We also adopted the particle plasmon resonance sensing scheme using the fabricated optical fibers. The results provided additional information, specifically, a superior sensor resolution of 5.73 × 10−5 RIU, and greater linearity at R2 = 0.999. PMID:23535636

Ab initio study of point defects near stacking faults in 3C-SiC

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

Xi, Jianqi; Liu, Bin; Zhang, Yanwen

Interactions between point defects and stacking faults in 3C-SiC are studied using an ab initio method based on density functional theory. The results show that the discontinuity of the stacking sequence considerably affects the configurations and behavior of intrinsic defects, especially in the case of silicon interstitials. The existence of an intrinsic stacking fault (missing a C-Si bilayer) shortens the distance between the tetrahedral-center site and its second-nearest-neighboring silicon layer, making the tetrahedral silicon interstitial unstable. Instead of a tetrahedral configuration with four C neighbors, a pyramid-like interstitial structure with a defect state within the band gap becomes a stablemore » configuration. In addition, orientation rotation occurs in the split interstitials that has diverse effects on the energy landscape of silicon and carbon split interstitials in the stacking fault region. Moreover, our analyses of ionic relaxation and electronic structure of vacancies show that the built-in strain field, owing to the existence of the stacking fault, makes the local environment around vacancies more complex than that in the bulk.« less

Ab initio study of point defects near stacking faults in 3C-SiC

DOE PAGES

Xi, Jianqi; Liu, Bin; Zhang, Yanwen; ...

2016-07-02

Interactions between point defects and stacking faults in 3C-SiC are studied using an ab initio method based on density functional theory. The results show that the discontinuity of the stacking sequence considerably affects the configurations and behavior of intrinsic defects, especially in the case of silicon interstitials. The existence of an intrinsic stacking fault (missing a C-Si bilayer) shortens the distance between the tetrahedral-center site and its second-nearest-neighboring silicon layer, making the tetrahedral silicon interstitial unstable. Instead of a tetrahedral configuration with four C neighbors, a pyramid-like interstitial structure with a defect state within the band gap becomes a stablemore » configuration. In addition, orientation rotation occurs in the split interstitials that has diverse effects on the energy landscape of silicon and carbon split interstitials in the stacking fault region. Moreover, our analyses of ionic relaxation and electronic structure of vacancies show that the built-in strain field, owing to the existence of the stacking fault, makes the local environment around vacancies more complex than that in the bulk.« less

Point defect evolution in Ni, NiFe and NiCr alloys from atomistic simulations and irradiation experiments

DOE PAGES

Aidhy, Dilpuneet S.; Lu, Chenyang; Jin, Ke; ...

2015-08-08

Using molecular dynamics simulations, we elucidate irradiation-induced point defect evolution in fcc pure Ni, Ni 0.5Fe 0.5, and Ni 0.8Cr 0.2 solid solution alloys. We find that irradiation-induced interstitials form dislocation loops that are of 1/3 <111>{111}-type, consistent with our experimental results. While the loops are formed in all the three materials, the kinetics of formation is considerably slower in NiFe and NiCr than in pure Ni, indicating that defect migration barriers and extended defect formation energies could be higher in the alloys than pure Ni. As a result, while larger size clusters are formed in pure Ni, smaller andmore » more clusters are observed in the alloys. The vacancy diffusion occurs at relatively higher temperatures than interstitials, and their clustering leads to formation of stacking fault tetrahedra, also consistent with our experiments. The results also show that the surviving Frenkel pairs are composition-dependent and are largely Ni dominated.« less