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.

Implications of Polishing Techniques in Quantitative X-Ray Microanalysis

PubMed Central

Rémond, Guy; Nockolds, Clive; Phillips, Matthew; Roques-Carmes, Claude

2002-01-01

Specimen preparation using abrasives results in surface and subsurface mechanical (stresses, strains), geometrical (roughness), chemical (contaminants, reaction products) and physical modifications (structure, texture, lattice defects). The mechanisms involved in polishing with abrasives are presented to illustrate the effects of surface topography, surface and subsurface composition and induced lattice defects on the accuracy of quantitative x-ray microanalysis of mineral materials with the electron probe microanalyzer (EPMA). PMID:27446758

Impact of growth rate on graphene lattice-defect formation within a single crystalline domain.

PubMed

Chin, Hao-Ting; Lee, Jian-Jhang; Hofmann, Mario; Hsieh, Ya-Ping

2018-03-06

Chemical vapor deposition (CVD) is promising for the large scale production of graphene and other two-dimensional materials. Optimization of the CVD process for enhancing their quality is a focus of ongoing effort and significant progress has been made in decreasing the defectiveness associated with grain boundaries and nucleation spots. However, little is known about the quality and origin of structural defects in the outgrowing lattice which are present even in single-crystalline material and represent the limit of current optimization efforts. We here investigate the formation kinetics of such defects by controlling graphene's growth rate over a wide range using nanoscale confinements. Statistical analysis of Raman spectroscopic results shows a clear trend between growth rate and defectiveness that is in quantitative agreement with a model where defects are healed preferentially at the growth front. Our results suggest that low growth rates are required to avoid the freezing of lattice defects and form high quality material. This conclusion is confirmed by a fourfold enhancement in graphene's carrier mobility upon optimization of the growth rate.

Effective elastic moduli of triangular lattice material with defects

NASA Astrophysics Data System (ADS)

Liu, Xiaoyu; Liang, Naigang

2012-10-01

This paper presents an attempt to extend homogenization analysis for the effective elastic moduli of triangular lattice materials with microstructural defects. The proposed homogenization method adopts a process based on homogeneous strain boundary conditions, the micro-scale constitutive law and the micro-to-macro static operator to establish the relationship between the macroscopic properties of a given lattice material to its micro-discrete behaviors and structures. Further, the idea behind Eshelby's equivalent eigenstrain principle is introduced to replace a defect distribution by an imagining displacement field (eigendisplacement) with the equivalent mechanical effect, and the triangular lattice Green's function technique is developed to solve the eigendisplacement field. The proposed method therefore allows handling of different types of microstructural defects as well as its arbitrary spatial distribution within a general and compact framework. Analytical closed-form estimations are derived, in the case of the dilute limit, for all the effective elastic moduli of stretch-dominated triangular lattices containing fractured cell walls and missing cells, respectively. Comparison with numerical results, the Hashin-Shtrikman upper bounds and uniform strain upper bounds are also presented to illustrate the predictive capability of the proposed method for lattice materials. Based on this work, we propose that not only the effective Young's and shear moduli but also the effective Poisson's ratio of triangular lattice materials depend on the number density of fractured cell walls and their spatial arrangements.

Superalloy Lattice Block Structures

NASA Technical Reports Server (NTRS)

Nathal, M. V.; Whittenberger, J. D.; Hebsur, M. G.; Kantzos, P. T.; Krause, D. L.

2004-01-01

Initial investigations of investment cast superalloy lattice block suggest that this technology will yield a low cost approach to utilize the high temperature strength and environmental resistance of superalloys in lightweight, damage tolerant structural configurations. Work to date has demonstrated that relatively large superalloy lattice block panels can be successfully investment cast from both IN-718 and Mar-M247. These castings exhibited mechanical properties consistent with the strength of the same superalloys measured from more conventional castings. The lattice block structure also accommodates significant deformation without failure, and is defect tolerant in fatigue. The potential of lattice block structures opens new opportunities for the use of superalloys in future generations of aircraft applications that demand strength and environmental resistance at elevated temperatures along with low weight.

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.

Vacancy effects on the electronic and structural properties pentacene

NASA Astrophysics Data System (ADS)

Laraib, Iflah; Janotti, Anderson

Defects in organic crystals are likely to affect charge transport in organic electronic devices. Vacancies can create lattice distortions and modify electronic states associated with the molecules in its surrounding. Spectroscopy experiments indicate that molecular vacancies trap charge carriers. Experimental characterization of individual defects is challenging and unambiguous. Here we use density functional calculations including van der Waals interactions in a supercell approach to study the single vacancy in pentacene, a prototype organic semiconductor. We determine formation energies, local lattice relaxations, and discuss how vacancies locally distort the lattice and affect the electronic properties of the host organic semiconductor.

Structural modulation of nanowire interfaces grown over selectively disrupted single crystal surfaces

NASA Astrophysics Data System (ADS)

Garratt, E.; Nikoobakht, B.

2015-08-01

Recent breakthroughs in deterministic approaches to the fabrication of nanowire arrays have demonstrated the possibility of fabricating such networks using low-cost scalable methods. In this regard, we have developed a scalable growth platform for lateral fabrication of nanocrystals with high precision utilizing lattice match and symmetry. Using this planar architecture, a number of homo- and heterostructures have been demonstrated including ZnO nanowires grown over GaN. The latter combination produces horizontal, epitaxially formed crystals aligned in the plane of the substrate containing a very low number of intrinsic defects. We use such ordered structures as model systems in the interests of gauging the interfacial structural dynamics in relation to external stimuli. Nanosecond pulses of focused ion beams are used to slightly modify the substrate surface and selectively form lattice disorders in the path of nanowire growth to examine the nanocrystal, namely: its directionality and lattice defects. High resolution electron microscopies are used to reveal some interesting structural effects; for instance, a minimum threshold of surface defects that can divert nanowires. We also discuss data indicating formation of surface strains and show their mitigation during the growth process.

Quantum interference between two phonon paths and reduced heat transport in diamond lattice with atomic-scale planar defects

NASA Astrophysics Data System (ADS)

Kosevich, Yu. A.; Strelnikov, I. A.

2018-02-01

Destructive quantum interference between the waves propagating through laterally inhomogeneous layer can result in their total reflection, which in turn reduces energy flux carried by these waves. We consider the systems of Ge atoms, which fully or partly, in the chequer-wise order, fill a crystal plane in diamond-like Si lattice. We have revealed that a single type of the atomic defects, which are placed in identical positions in different unit cells in the defect crystal plane, can result in double transmission antiresonances of phonon wave packets. This new effect we relate with the complex structure of the diamond-like unit cell, which comprises two atoms in different positions and results in two distinct vibration resonances in two interfering phonon paths. We also consider the propagation of phonon wave packets in the superlatticies made of the defect planes, half-filled in the chequer-wise order with Ge atoms. We have revealed relatively broad phonon stop bands with center frequencies at the transmission antiresonances. We elaborate the equivalent analytical quasi-1D lattice model of the two phonon paths through the complex planar defect in the diamond-like lattice and describe the reduction of phonon heat transfer through the atomic-scale planar defects.

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

Crystalline Structure and Surface Reactivity: Atomistic models are unique tools for dealing with the chemical and physical properties of surfaces.

PubMed

Gatos, H C

1962-08-03

The role of crystalline structure in the surface reactivity of predominantly covalent materials has been examined in terms of chemical bonding concepts. In this context a solid surface can be viewed as a giant lattice defect characterized by dangling bonds. Although it is difficult, at the present stage of development of the quantum mechanical approach to surfaces, to define precisely the perturbations resulting from the abrupt termination of the lattice at the surface, a host of experimental observations can be understood by assuming displacements of surface atoms and distortions of bonding configurations in accordance with simple chemical bonding principles. A purely atomistic approach has been shown to account not only for the chemical behavior but also for certain structural and electrical characteristics of the surfaces considered. A number of phenomena, such as crystal growth and the behavior of certain lattice defects (for example, dislocations), are intimately related to the presence of dangling bonds and the associated distortions of the lattice at the surface (32).

Stabilization of active matter by flow-vortex lattices and defect ordering

PubMed Central

Doostmohammadi, Amin; Adamer, Michael F.; Thampi, Sumesh P.; Yeomans, Julia M.

2016-01-01

Active systems, from bacterial suspensions to cellular monolayers, are continuously driven out of equilibrium by local injection of energy from their constituent elements and exhibit turbulent-like and chaotic patterns. Here we demonstrate both theoretically and through numerical simulations, that the crossover between wet active systems, whose behaviour is dominated by hydrodynamics, and dry active matter where any flow is screened, can be achieved by using friction as a control parameter. Moreover, we discover unexpected vortex ordering at this wet–dry crossover. We show that the self organization of vortices into lattices is accompanied by the spatial ordering of topological defects leading to active crystal-like structures. The emergence of vortex lattices, which leads to the positional ordering of topological defects, suggests potential applications in the design and control of active materials. PMID:26837846

Additive lattice kirigami

PubMed Central

Castle, Toen; Sussman, Daniel M.; Tanis, Michael; Kamien, Randall D.

2016-01-01

Kirigami uses bending, folding, cutting, and pasting to create complex three-dimensional (3D) structures from a flat sheet. In the case of lattice kirigami, this cutting and rejoining introduces defects into an underlying 2D lattice in the form of points of nonzero Gaussian curvature. A set of simple rules was previously used to generate a wide variety of stepped structures; we now pare back these rules to their minimum. This allows us to describe a set of techniques that unify a wide variety of cut-and-paste actions under the rubric of lattice kirigami, including adding new material and rejoining material across arbitrary cuts in the sheet. We also explore the use of more complex lattices and the different structures that consequently arise. Regardless of the choice of lattice, creating complex structures may require multiple overlapping kirigami cuts, where subsequent cuts are not performed on a locally flat lattice. Our additive kirigami method describes such cuts, providing a simple methodology and a set of techniques to build a huge variety of complex 3D shapes. PMID:27679822

Additive lattice kirigami.

PubMed

Castle, Toen; Sussman, Daniel M; Tanis, Michael; Kamien, Randall D

2016-09-01

Kirigami uses bending, folding, cutting, and pasting to create complex three-dimensional (3D) structures from a flat sheet. In the case of lattice kirigami, this cutting and rejoining introduces defects into an underlying 2D lattice in the form of points of nonzero Gaussian curvature. A set of simple rules was previously used to generate a wide variety of stepped structures; we now pare back these rules to their minimum. This allows us to describe a set of techniques that unify a wide variety of cut-and-paste actions under the rubric of lattice kirigami, including adding new material and rejoining material across arbitrary cuts in the sheet. We also explore the use of more complex lattices and the different structures that consequently arise. Regardless of the choice of lattice, creating complex structures may require multiple overlapping kirigami cuts, where subsequent cuts are not performed on a locally flat lattice. Our additive kirigami method describes such cuts, providing a simple methodology and a set of techniques to build a huge variety of complex 3D shapes.

Defect Clustering and Nano-phase Structure Characterization of Multicomponent Rare Earth-Oxide-Doped Zirconia-Yttria Thermal Barrier Coatings

NASA Technical Reports Server (NTRS)

Zhu, Dongming; Chen, Yuan L.; Miller, Robert A.

2004-01-01

Advanced thermal barrier coatings (TBCs) have been developed by incorporating multicomponent rare earth oxide dopants into zirconia-based thermal barrier coatings to promote the creation of the thermodynamically stable, immobile oxide defect clusters and/or nanophases within the coating systems. In this paper, the defect clusters, induced by Nd, Gd, and Yb rare earth dopants in the zirconia-yttria thermal barrier coatings, were characterized by high-resolution transmission electron microscopy (TEM). The TEM lattice imaging, selected area diffraction (SAD), and electron energy-loss spectroscopy (EELS) analyses demonstrated that the extensive nanoscale rare earth dopant segregation exists in the plasma-sprayed and electron-physical-vapor-deposited (EB PVD) thermal barrier coatings. The nanoscale concentration heterogeneity and the resulting large lattice distortion promoted the formation of parallel and rotational defective lattice clusters in the coating systems. The presence of the 5-to 100-nm-sized defect clusters and nanophases is believed to be responsible for the significant reduction of thermal conductivity, improved sintering resistance, and long-term high temperature stability of the advanced thermal barrier coating systems.

Realization of atomistic transitions with colloidal nanoparticles using an ultrafast laser

NASA Astrophysics Data System (ADS)

Akguc, Gursoy; Ilday, Serim; Ilday, Omer; Gulseren, Oguz; Makey, Ghaith; Yavuz, Koray

We report on realization of rapid atomistic transitions with colloidal nanoparticles in a setting that constitutes a dissipative far-from-equilibrium system subject to stochastic forces. Large colloidal crystals (comprising hundreds of particles) can be formed and transitions between solid-liquid-gas phases can be observed effortlessly and within seconds. Furthermore, this system allows us to form and dynamically arrest metastable phases such as glassy structures and to controllably transform a crystal pattern from square to hexagonal lattices and vice versa as well as to observe formation and propagation of crystal defects (i.e. line defects, point defects, planar defects). The mechanism largely relies on an interplay between convective forces induced by femtosecond pulses and strong Brownian motion; the former drags the colloids to form and reinforce the crystal and the latter is analogous to lattice vibrations, which makes it possible to observe phase transitions, defect formation and propagation and lattice transformation. This unique system can help us get insight into the mechanisms underlying various solid state phenomena that were previously studied under slowly evolving (within hours/days), near-equilibrium colloidal systems.

Study of defects and vacancies in structural properties of Mn, co-doped oxides: ZnO

NASA Astrophysics Data System (ADS)

Kumar, Harish; Kaushik, A.; Alvi, P. A.; Dalela, B.; Dalela, S.

2018-05-01

The paper deals with the Structural properties on Mn, Co doped oxides ZnO samples using XRD, Positron Annihilation Lifetime (PAL) Spectra and Raman Spectra. The Mn, Co doped ZnO samples crystallize in a wurtzite structure without any impurity phases in XRD Spectra. The defect state of these samples has been investigated by using positron annihilation lifetime (PAL) spectroscopy technique in which all the relevant lifetime parameters are measured for all the spectra. The results are explained in the direction of doping concentration in these samples in terms of defects structure on Zn lattice site VZn and oxygen defects Vo.

Complex photonic lattices embedded with tailored intrinsic defects by a dynamically reconfigurable single step interferometric approach

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

Xavier, Jolly, E-mail: jolly.xavierp@physics.iitd.ac.in; Joseph, Joby, E-mail: joby@physics.iitd.ac.in

2014-02-24

We report sculptured diverse photonic lattices simultaneously embedded with intrinsic defects of tunable type, number, shape as well as position by a single-step dynamically reconfigurable fabrication approach based on a programmable phase spatial light modulator-assisted interference lithography. The presented results on controlled formation of intrinsic defects in periodic as well as transversely quasicrystallographic lattices, irrespective and independent of their designed lattice geometry, portray the flexibility and versatility of the approach. The defect-formation in photonic lattices is also experimentally analyzed. Further, we also demonstrate the feasibility of fabrication of such defects-embedded photonic lattices in a photoresist, aiming concrete integrated photonic applications.

Topological structure prediction in binary nanoparticle superlattices

DOE PAGES

Travesset, A.

2017-04-27

Systems of spherical nanoparticles with capping ligands have been shown to self-assemble into beautiful superlattices of fascinating structure and complexity. Here, I show that the spherical geometry of the nanoparticle imposes constraints on the nature of the topological defects associated with the capping ligand and that such topological defects control the structure and stability of the superlattices that can be assembled. Furthermore, all of these considerations form the basis for the orbifold topological model (OTM) described in this paper. Finally, the model quantitatively predicts the structure of super-lattices where capping ligands are hydrocarbon chains in excellent agreement with experimental results,more » explains the appearance of low packing fraction lattices as equilibrium, why certain similar structures are more stable (bccAB 6vs. CaB 6, AuCu vs. CsCl, etc.) and many other experimental observations.« 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

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

Maughan, Annalise E.; Ganose, Alex M.; Bordelon, Mitchell M.

Vacancy-ordered double perovskites of the general formula, A2BX6, are a family of perovskite derivatives composed of a face-centered lattice of nearly isolated [BX6] units with A-site cations occupying the cuboctahedral voids. Despite the presence of isolated octahedral units, the close-packed iodide lattice provides significant electronic dispersion, such that Cs2SnI6 has recently been explored for applications in photovoltaic devices. To elucidate the structure-property relationships of these materials, we have synthesized the solid solution Cs2Sn1-xTexI6. However, even though tellurium substitution increases electronic dispersion via closer I-I contact distances, the substitution experimentally yields insulating behavior from a significant decrease in carrier concentration andmore » mobility. Density functional calculations of native defects in Cs2SnI6 reveal that iodine vacancies exhibit a low enthalpy of formation and the defect energy level is a shallow donor to the conduction band, rendering the material tolerant to these defect states. The increased covalency of Te-I bonding renders the formation of iodine vacancy states unfavorable, and is responsible for the reduction in conductivity upon Te substitution. Additionally, Cs2TeI6 is intolerant to the formation of these defects, as the defect level occurs deep within the band gap and thus localizes potential mobile charge carriers. In these vacancy-ordered double perovskites, the close-packed lattice of iodine provides significant electronic dispersion, while the interaction of the B- and X-site ions dictates the properties as they pertain to electronic structure and defect tolerance. This simplified perspective -- based on extensive experimental and theoretical analysis -- provides a platform from which to understand structure-property relationships in functional perovskite halides.« less

Role of Defects on Regioselectivity of Nano Pristine Graphene.

PubMed

Kudur Jayaprakash, Gururaj; Casillas, Norberto; Astudillo-Sánchez, Pablo D; Flores-Moreno, Roberto

2016-11-17

Here analytical Fukui functions based on density functional theory are applied to investigate the redox reactivity of pristine and defected graphene lattices. A carbon H-terminated graphene structure (with 96 carbon atoms) and a graphene defected surface with Stone-Wales rearrangement and double vacancy defects are used as models. Pristine sp 2 -hybridized, hexagonal arranged carbon atoms exhibit a symmetric reactivity. In contrast, common carbon atoms at reconstructed polygons in Stone-Wales and double vacancy graphene display large reactivity variations. The improved reactivity and the regioselectivity at defected graphene is correlated to structural changes that caused carbon-carbon bond length variations at defected zones.

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

3D lattice distortions and defect structures in ion-implanted nano-crystals

PubMed Central

Hofmann, Felix; Tarleton, Edmund; Harder, Ross J.; Phillips, Nicholas W.; Ma, Pui-Wai; Clark, Jesse N.; Robinson, Ian K.; Abbey, Brian; Liu, Wenjun; Beck, Christian E.

2017-01-01

Focussed Ion Beam (FIB) milling is a mainstay of nano-scale machining. By manipulating a tightly focussed beam of energetic ions, often gallium (Ga+), FIB can sculpt nanostructures via localised sputtering. This ability to cut solid matter on the nano-scale revolutionised sample preparation across the life, earth and materials sciences. Despite its widespread usage, detailed understanding of the FIB-induced structural damage, intrinsic to the technique, remains elusive. Here we examine the defects caused by FIB in initially pristine objects. Using Bragg Coherent X-ray Diffraction Imaging (BCDI), we are able to spatially-resolve the full lattice strain tensor in FIB-milled gold nano-crystals. We find that every use of FIB causes large lattice distortions. Even very low ion doses, typical of FIB imaging and previously thought negligible, have a dramatic effect. Our results are consistent with a damage microstructure dominated by vacancies, highlighting the importance of free-surfaces in determining which defects are retained. At larger ion fluences, used during FIB-milling, we observe an extended dislocation network that causes stresses far beyond the bulk tensile strength of gold. These observations provide new fundamental insight into the nature of the damage created and the defects that lead to a surprisingly inhomogeneous morphology. PMID:28383028

3D lattice distortions and defect structures in ion-implanted nano-crystals.

PubMed

Hofmann, Felix; Tarleton, Edmund; Harder, Ross J; Phillips, Nicholas W; Ma, Pui-Wai; Clark, Jesse N; Robinson, Ian K; Abbey, Brian; Liu, Wenjun; Beck, Christian E

2017-04-06

Focussed Ion Beam (FIB) milling is a mainstay of nano-scale machining. By manipulating a tightly focussed beam of energetic ions, often gallium (Ga + ), FIB can sculpt nanostructures via localised sputtering. This ability to cut solid matter on the nano-scale revolutionised sample preparation across the life, earth and materials sciences. Despite its widespread usage, detailed understanding of the FIB-induced structural damage, intrinsic to the technique, remains elusive. Here we examine the defects caused by FIB in initially pristine objects. Using Bragg Coherent X-ray Diffraction Imaging (BCDI), we are able to spatially-resolve the full lattice strain tensor in FIB-milled gold nano-crystals. We find that every use of FIB causes large lattice distortions. Even very low ion doses, typical of FIB imaging and previously thought negligible, have a dramatic effect. Our results are consistent with a damage microstructure dominated by vacancies, highlighting the importance of free-surfaces in determining which defects are retained. At larger ion fluences, used during FIB-milling, we observe an extended dislocation network that causes stresses far beyond the bulk tensile strength of gold. These observations provide new fundamental insight into the nature of the damage created and the defects that lead to a surprisingly inhomogeneous morphology.

Study of lattice defect vibration

NASA Technical Reports Server (NTRS)

Elliott, R. J.

1969-01-01

Report on the vibrations of defects in crystals relates how defects, well localized in a crystal but interacting strongly with the other atoms, change the properties of a perfect crystal. The methods used to solve defect problems relate the properties of an imperfect lattice to the properties of a perfect lattice.

Defect tolerance and the effect of structural inhomogeneity in plasmonic DNA-nanoparticle superlattices

DOE PAGES

Ross, Michael B.; Ku, Jessie C.; Blaber, Martin G.; ...

2015-08-03

Bottom-up assemblies of plasmonic nanoparticles exhibit unique optical effects such as tunable reflection, optical cavity modes, and tunable photonic resonances. In this paper, we compare detailed simulations with experiment to explore the effect of structural inhomogeneity on the optical response in DNA-gold nanoparticle superlattices. In particular, we explore the effect of background environment, nanoparticle polydispersity (>10%), and variation in nanoparticle placement (~5%). At volume fractions less than 20% Au, the optical response is insensitive to particle size, defects, and inhomogeneity in the superlattice. At elevated volume fractions (20% and 25%), structures incorporating different sized nanoparticles (10-, 20-, and 40-nm diameter)more » each exhibit distinct far-field extinction and near-field properties. These optical properties are most pronounced in lattices with larger particles, which at fixed volume fraction have greater plasmonic coupling than those with smaller particles. Moreover, the incorporation of experimentally informed inhomogeneity leads to variation in far-field extinction and inconsistent electric-field intensities throughout the lattice, demonstrating that volume fraction is not sufficient to describe the optical properties of such structures. Finally, these data have important implications for understanding the role of particle and lattice inhomogeneity in determining the properties of plasmonic nanoparticle lattices with deliberately designed optical properties.« less

Tailoring Dirac Fermions in Molecular Graphene

NASA Astrophysics Data System (ADS)

Gomes, Kenjiro K.; Mar, Warren; Ko, Wonhee; Camp, Charlie D.; Rastawicki, Dominik K.; Guinea, Francisco; Manoharan, Hari C.

2012-02-01

The dynamics of electrons in solids is tied to the band structure created by a periodic atomic potential. The design of artificial lattices, assembled through atomic manipulation, opens the door to engineer electronic band structure and to create novel quantum states. We present scanning tunneling spectroscopic measurements of a nanoassembled honeycomb lattice displaying a Dirac fermion band structure. The artificial lattice is created by atomic manipulation of single CO molecules with the scanning tunneling microscope on the surface of Cu(111). The periodic potential generated by the assembled CO molecules reshapes the band structure of the two-dimensional electron gas, present as a surface state of Cu(111), into a ``molecular graphene'' system. We create local defects in the lattice to observe the quasiparticle interference patterns that unveil the underlying band structure. We present direct comparison between the tunneling data, first-principles calculations of the band structure, and tight-binding models.

The structural behavior of SrTiO3 under 400 keV Ne2+ ion irradiation

NASA Astrophysics Data System (ADS)

Su, X.; Liu, C. G.; Yang, D. Y.; Wen, J.; Fu, E. G.; Zhang, J.; Chen, L. J.; Xu, D. P.; Wang, Y. Q.; Li, Y. H.

2015-11-01

The structural behavior of polycrystalline perovskite SrTiO3 under 400 keV Ne2+ ion irradiation at both liquid nitrogen (LN2) and room temperature (RT) has been investigated. The grazing incident X-ray diffraction technique was applied to examine the radiation-induced structural evolution. The radiation behavior of SrTiO3 depends strongly on the irradiation temperature. At LN2 temperature, the samples exhibit significant lattice swelling and amorphization, whereas at RT, the lattice swelling is much less conspicuous and no amorphization is detected even at the highest irradiation dose of 5.0 dpa. Nevertheless, Ne2+ irradiation induces peak splitting in XRD patterns at both temperatures. Furthermore, first-principle calculations have been performed with VASP, involving possible defect types, to identify which defect is responsible for the radiation effect of SrTiO3. The results reveal that the oxygen vacancy defect is the most likely to contribute to the radiation behavior of SrTiO3.

Investigating the Defect Structures in Transparent Conducting Oxides Using X-ray and Neutron Scattering Techniques

PubMed Central

González, Gabriela B.

2012-01-01

Transparent conducting oxide (TCO) materials are implemented into a wide variety of commercial devices because they possess a unique combination of high optical transparency and high electrical conductivity. Created during the processing of the TCOs, defects within the atomic-scale structure are responsible for their desirable optical and electrical properties. Therefore, studying the defect structure is essential to a better understanding of the behavior of transparent conductors. X-ray and neutron scattering techniques are powerful tools to investigate the atomic lattice structural defects in these materials. This review paper presents some of the current developments in the study of structural defects in n-type TCOs using x-ray diffraction (XRD), neutron diffraction, extended x-ray absorption fine structure (EXAFS), pair distribution functions (PDFs), and x-ray fluorescence (XRF). PMID:28817010

Cathodoluminescence on the Effects of Te Implantation and Laser Annealing in Gallium Arsenide.

DTIC Science & Technology

1978-12-01

With the intentional addition of impurity ions (doping) into the lattice of a crystal , the semiconductor gallium arse- nide (GaAs ) should have... lattice structure with respect to Te ion positions and the presence of native defects. The experimental technique of cathodoluminescence is used to...the band—gap are caused by excitons , impurity atoms , or lattice imperfections. The first transition in Figure 1 is the recombination of a free

Defect engineering in 1D Ti-W oxide nanotube arrays and their correlated photoelectrochemical performance.

PubMed

Abdelhafiz, Ali A; Ganzoury, Mohamed A; Amer, Ahmad W; Faiad, Azza A; Khalifa, Ahmed M; AlQaradawi, Siham Y; El-Sayed, Mostafa A; Alamgir, Faisal M; Allam, Nageh K

2018-04-18

Understanding the nature of interfacial defects of materials is a critical undertaking for the design of high-performance hybrid electrodes for photocatalysis applications. Theoretical and computational endeavors to achieve this have touched boundaries far ahead of their experimental counterparts. However, to achieve any industrial benefit out of such studies, experimental validation needs to be systematically undertaken. In this sense, we present herein experimental insights into the synergistic relationship between the lattice position and oxidation state of tungsten ions inside a TiO2 lattice, and the respective nature of the created defect states. Consequently, a roadmap to tune the defect states in anodically-fabricated, ultrathin-walled W-doped TiO2 nanotubes is proposed. Annealing the nanotubes in different gas streams enabled the engineering of defects in such structures, as confirmed by XRD and XPS measurements. While annealing under hydrogen stream resulted in the formation of abundant Wn+ (n < 6) ions at the interstitial sites of the TiO2 lattice, oxygen- and air-annealing induced W6+ ions at substitutional sites. EIS and Mott-Schottky analyses indicated the formation of deep-natured trap states in the hydrogen-annealed samples, and predominantly shallow donating defect states in the oxygen- and air-annealed samples. Consequently, the photocatalytic performance of the latter was significantly higher than those of the hydrogen-annealed counterparts. Upon increasing the W content, photoelectrochemical performance deteriorated due to the formation of WO3 crystallites that hindered charge transfer through the photoanode, as evident from the structural and chemical characterization. To this end, this study validates the previous theoretical predictions on the detrimental effect of interstitial W ions. In addition, it sheds light on the importance of defect states and their nature for tuning the photoelectrochemical performance of the investigated materials.

Enhanced heterogeneous ice nucleation by special surface geometry

PubMed Central

Bi, Yuanfei; Cao, Boxiao; Li, Tianshu

2017-01-01

The freezing of water typically proceeds through impurity-mediated heterogeneous nucleation. Although non-planar geometry generically exists on the surfaces of ice nucleation centres, its role in nucleation remains poorly understood. Here we show that an atomically sharp, concave wedge can further promote ice nucleation with special wedge geometries. Our molecular analysis shows that significant enhancements of ice nucleation can emerge both when the geometry of a wedge matches the ice lattice and when such lattice match does not exist. In particular, a 45° wedge is found to greatly enhance ice nucleation by facilitating the formation of special topological defects that consequently catalyse the growth of regular ice. Our study not only highlights the active role of defects in nucleation but also suggests that the traditional concept of lattice match between a nucleation centre and crystalline lattice should be extended to include a broader match with metastable, non-crystalline structural motifs. PMID:28513603

Enhanced heterogeneous ice nucleation by special surface geometry.

PubMed

Bi, Yuanfei; Cao, Boxiao; Li, Tianshu

2017-05-17

The freezing of water typically proceeds through impurity-mediated heterogeneous nucleation. Although non-planar geometry generically exists on the surfaces of ice nucleation centres, its role in nucleation remains poorly understood. Here we show that an atomically sharp, concave wedge can further promote ice nucleation with special wedge geometries. Our molecular analysis shows that significant enhancements of ice nucleation can emerge both when the geometry of a wedge matches the ice lattice and when such lattice match does not exist. In particular, a 45° wedge is found to greatly enhance ice nucleation by facilitating the formation of special topological defects that consequently catalyse the growth of regular ice. Our study not only highlights the active role of defects in nucleation but also suggests that the traditional concept of lattice match between a nucleation centre and crystalline lattice should be extended to include a broader match with metastable, non-crystalline structural motifs.

Molecular dynamics analysis of diffusion of uranium and oxygen ions in uranium dioxide

NASA Astrophysics Data System (ADS)

Arima, T.; Yoshida, K.; Idemitsu, K.; Inagaki, Y.; Sato, I.

2010-03-01

Diffusion behaviours of oxygen and uranium were evaluated for bulk and grain-boundaries of uranium dioxide using the molecular dynamics (MD) simulation. It elucidated that oxygen behaved like liquid in superionic state at high temperatures and migrated on sub-lattice sites accompanying formation of lattice defects such as Frenkel defects at middle temperatures. Formation energies of Frenkel and Shottky defects were compared to literature data, and migration energies of oxygen and uranium were estimated by introducing vacancies into the supercell. For grain-boundaries (GB) modelled by the coincidence-site lattice theory, MD calculations showed that GB energy and diffusivities of oxygen and uranium increased with the misorientation angle. By analysing GB structures such as pair-correlation functions, it also showed that the disordered phase was observed for uranium as well as oxygen in GBs especially for a large misorientation angle such as S5 GB. Hence, GB diffusion was much larger than bulk diffusion for oxygen and uranium.

Investigation of the tunnel magnetoresistance in junctions with a strontium stannate barrier

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

Althammer, Matthias; Bavarian Academy of Sciences and Humanities; Vikam Singh, Amit

In this paper, we experimentally investigate the structural, magnetic, and electrical transport properties of La 0.67 Sr 0.33MnO 3 based magnetic tunnel junctions with a SrSnO 3 barrier. Our results show that despite the high density of defects in the strontium stannate barrier, due to the large lattice mismatch, the observed tunnel magnetoresistance (TMR) is comparable to tunnel junctions with a better lattice matched SrTiO 3 barrier, reaching values of up to 350% at T = 5K. Further analysis of the current-voltage characteristics of the junction and the bias voltage dependence of the observed tunnel magnetoresistance show a decrease ofmore » the TMR with increasing bias voltage. In addition, the observed TMR vanishes for T > 200K. Finally, our results suggest that by employing a better lattice matched ferromagnetic electrode, and thus reducing the structural defects in the strontium stannate barrier, even larger TMR ratios might be possible in the future.« less

Investigation of the tunnel magnetoresistance in junctions with a strontium stannate barrier

DOE PAGES

Althammer, Matthias; Bavarian Academy of Sciences and Humanities; Vikam Singh, Amit; ...

2016-12-16

In this paper, we experimentally investigate the structural, magnetic, and electrical transport properties of La 0.67 Sr 0.33MnO 3 based magnetic tunnel junctions with a SrSnO 3 barrier. Our results show that despite the high density of defects in the strontium stannate barrier, due to the large lattice mismatch, the observed tunnel magnetoresistance (TMR) is comparable to tunnel junctions with a better lattice matched SrTiO 3 barrier, reaching values of up to 350% at T = 5K. Further analysis of the current-voltage characteristics of the junction and the bias voltage dependence of the observed tunnel magnetoresistance show a decrease ofmore » the TMR with increasing bias voltage. In addition, the observed TMR vanishes for T > 200K. Finally, our results suggest that by employing a better lattice matched ferromagnetic electrode, and thus reducing the structural defects in the strontium stannate barrier, even larger TMR ratios might be possible in the future.« less

Doping effects on structural and magnetic properties of Heusler alloys Fe2Cr1-xCoxSi

NASA Astrophysics Data System (ADS)

Liu, Yifan; Ren, Lizhu; Zheng, Yuhong; He, Shikun; Liu, Yang; Yang, Ping; Yang, Hyunsoo; Teo, Kie Leong

2018-05-01

In this work, 30nm Fe2Cr1-xCoxSi (FCCS) magnetic films were deposited on Cr buffered MgO (100) substrates by sputtering. Fe2Cr0.5Co0.5Si exhibits the largest magnetization and optimal ordered L21 cubic structure at in-situ annealing temperature (Tia) of 450°C. The Co composition dependence of crystalline structures, surface morphology, defects, lattice distortions and their correlation with the magnetic properties are analyzed in detail. The Co-doped samples show in-plane M-H loops with magnetic squareness ratio of 1 and increasing anisotropy energy density with Co composition. Appropriate Co doping composition promotes L21 phase but higher Co composition converts L21 to B2 phase. Doping effect and lattice mismatch both are proved to increase the defect density. In addition, distortions of the FCCS lattice are found to be approximately linear with Co composition. The largest lattice distortion (c/a) is 0.969 for Fe2Cr0.25Co0.75Si and the smallest is 0.983 for Fe2CrSi. Our analyses suggest that these tetragonal distortions mainly induced by an elastic stress from Cr buffer account for the large in-plane anisotropy energy. This work paves the way for further tailoring the magnetic and structural properties of quaternary Heusler alloys.

Hydrogen Diffusion and Trapping in α -Iron: The Role of Quantum and Anharmonic Fluctuations

NASA Astrophysics Data System (ADS)

Cheng, Bingqing; Paxton, Anthony T.; Ceriotti, Michele

2018-06-01

We investigate the thermodynamics and kinetics of a hydrogen interstitial in magnetic α -iron, taking account of the quantum fluctuations of the proton as well as the anharmonicities of lattice vibrations and hydrogen hopping. We show that the diffusivity of hydrogen in the lattice of bcc iron deviates strongly from an Arrhenius behavior at and below room temperature. We compare a quantum transition state theory to explicit ring polymer molecular dynamics in the calculation of diffusivity. We then address the trapping of hydrogen by a vacancy as a prototype lattice defect. By a sequence of steps in a thought experiment, each involving a thermodynamic integration, we are able to separate out the binding free energy of a proton to a defect into harmonic and anharmonic, and classical and quantum contributions. We find that about 30% of a typical binding free energy of hydrogen to a lattice defect in iron is accounted for by finite temperature effects, and about half of these arise from quantum proton fluctuations. This has huge implications for the comparison between thermal desorption and permeation experiments and standard electronic structure theory. The implications are even greater for the interpretation of muon spin resonance experiments.

Nitrogen vacancy, self-interstitial diffusion, and Frenkel-pair formation/dissociation in B 1 TiN studied by ab initio and classical molecular dynamics with optimized potentials

NASA Astrophysics Data System (ADS)

Sangiovanni, D. G.; Alling, B.; Steneteg, P.; Hultman, L.; Abrikosov, I. A.

2015-02-01

We use ab initio and classical molecular dynamics (AIMD and CMD) based on the modified embedded-atom method (MEAM) potential to simulate diffusion of N vacancy and N self-interstitial point defects in B 1 TiN. TiN MEAM parameters are optimized to obtain CMD nitrogen point-defect jump rates in agreement with AIMD predictions, as well as an excellent description of Ti Nx(˜0.7

Effect of lattice defects on Hele-Shaw flow over an etched lattice

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

Decker, E.L.; Ignes-Mullol, J.; Baratt, A.

We examine the patterns formed by injecting nitrogen gas into the center of a horizontal, radial Hele-Shaw cell filled with paraffin oil. We use smooth plates and etched plates with lattices having different amounts of defects (0{endash}10&hthinsp;{percent}). In all cases, a quantitative measure of the pattern ramification shows a regular trend with injection rate and cell gap, such that the dimensionless perimeter scales with the dimensionless time. By adding defects to the lattice, we observe increased branching in the pattern morphologies. However, even in this case, the scaling behavior persists. Only the prefactor of the scaling function shows a dependencemore » on the defect density. For different lattice defect densities, we examine the nature of the different morphology phases. {copyright} {ital 1999} {ital The American Physical Society}« less

Simulation of Rutherford backscattering spectrometry from arbitrary atom structures.

PubMed

Zhang, S; Nordlund, K; Djurabekova, F; Zhang, Y; Velisa, G; Wang, T S

2016-10-01

Rutherford backscattering spectrometry in a channeling direction (RBS/C) is a powerful tool for analysis of the fraction of atoms displaced from their lattice positions. However, it is in many cases not straightforward to analyze what is the actual defect structure underlying the RBS/C signal. To reveal insights of RBS/C signals from arbitrarily complex defective atomic structures, we develop here a method for simulating the RBS/C spectrum from a set of arbitrary read-in atom coordinates (obtained, e.g., from molecular dynamics simulations). We apply the developed method to simulate the RBS/C signals from Ni crystal structures containing randomly displaced atoms, Frenkel point defects, and extended defects, respectively. The RBS/C simulations show that, even for the same number of atoms in defects, the RBS/C signal is much stronger for the extended defects. Comparison with experimental results shows that the disorder profile obtained from RBS/C signals in ion-irradiated Ni is due to a small fraction of extended defects rather than a large number of individual random atoms.

Simulation of Rutherford backscattering spectrometry from arbitrary atom structures

NASA Astrophysics Data System (ADS)

Zhang, S.; Nordlund, K.; Djurabekova, F.; Zhang, Y.; Velisa, G.; Wang, T. S.

2016-10-01

Rutherford backscattering spectrometry in a channeling direction (RBS/C) is a powerful tool for analysis of the fraction of atoms displaced from their lattice positions. However, it is in many cases not straightforward to analyze what is the actual defect structure underlying the RBS/C signal. To reveal insights of RBS/C signals from arbitrarily complex defective atomic structures, we develop here a method for simulating the RBS/C spectrum from a set of arbitrary read-in atom coordinates (obtained, e.g., from molecular dynamics simulations). We apply the developed method to simulate the RBS/C signals from Ni crystal structures containing randomly displaced atoms, Frenkel point defects, and extended defects, respectively. The RBS/C simulations show that, even for the same number of atoms in defects, the RBS/C signal is much stronger for the extended defects. Comparison with experimental results shows that the disorder profile obtained from RBS/C signals in ion-irradiated Ni is due to a small fraction of extended defects rather than a large number of individual random atoms.

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.

Laser-induced generation of surface periodic structures in media with nonlinear diffusion

NASA Astrophysics Data System (ADS)

Zhuravlev, V. M.; Zolotovskii, I. O.; Korobko, D. A.; Morozov, V. M.; Svetukhin, V. V.; Yavtushenko, I. O.; Yavtushenko, M. S.

2017-12-01

A model of fast formation of high-contrast periodic structure appearing on a semiconductor surface under action of laser radiation is proposed. The process of growing a surface structure due to the interaction surface plasmon- polaritons excited on nonequilibrium electrons with incident laser radiation are considered in the framework of a medium with nonlinear diffusion of nonequilibrium carriers (defects). A resonance effect of superfast pico- and subpicosecond amplification of the plasmon-polariton structure generated on the surface, the realization of which can result in a high-contrast defect lattice.

Dipole-allowed direct band gap silicon superlattices

PubMed Central

Oh, Young Jun; Lee, In-Ho; Kim, Sunghyun; Lee, Jooyoung; Chang, Kee Joo

2015-01-01

Silicon is the most popular material used in electronic devices. However, its poor optical properties owing to its indirect band gap nature limit its usage in optoelectronic devices. Here we present the discovery of super-stable pure-silicon superlattice structures that can serve as promising materials for solar cell applications and can lead to the realization of pure Si-based optoelectronic devices. The structures are almost identical to that of bulk Si except that defective layers are intercalated in the diamond lattice. The superlattices exhibit dipole-allowed direct band gaps as well as indirect band gaps, providing ideal conditions for the investigation of a direct-to-indirect band gap transition. The fact that almost all structural portions of the superlattices originate from bulk Si warrants their stability and good lattice matching with bulk Si. Through first-principles molecular dynamics simulations, we confirmed their thermal stability and propose a possible method to synthesize the defective layer through wafer bonding. PMID:26656482

The two gap transitions in Ge1 -xSnx : Effect of non-substitutional complex defects

NASA Astrophysics Data System (ADS)

Querales-Flores, J. D.; Ventura, C. I.; Fuhr, J. D.; Barrio, R. A.

2016-09-01

The existence of non-substitutional β-Sn defects in Ge1 -xSnx alloys was confirmed by emission channeling experiments [Decoster et al., Phys. Rev. B 81, 155204 (2010)], which established that, although most Sn enters substitutionally (α-Sn) in the Ge lattice, a second significant fraction corresponds to the Sn-vacancy defect complex in the split-vacancy configuration (β-Sn), in agreement with our previous theoretical study [Ventura et al., Phys. Rev. B 79, 155202 (2009)]. Here, we present the electronic structure calculations for Ge1 -xSnx , including the substitutional α-Sn as well as the non-substitutional β-Sn defects. To include the presence of the non-substitutional complex defects in the electronic structure calculation for this multi-orbital alloy problem, we extended the approach for the purely substitutional alloy by Jenkins and Dow [Phys. Rev. B 36, 7994 (1987)]. We employed an effective substitutional two-site cluster equivalent to the real non-substitutional β-Sn defect, which was determined by a Green's functions calculation. We then calculated the electronic structure of the effective alloy purely in terms of substitutional defects, embedding the effective substitutional clusters in the lattice. Our results describe the two transitions of the fundamental gap of Ge1 -xSnx as a function of the total Sn-concentration: namely, from an indirect to a direct gap, first, and the metallization transition at a higher x. They also highlight the role of β-Sn in the reduction of the concentration range, which corresponds to the direct-gap phase of this alloy of interest for the optoelectronics applications.

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.

Lattice distortion and electron charge redistribution induced by defects in graphene

DOE PAGES

Zhang, Wei; Lu, Wen -Cai; Zhang, Hong -Xing; ...

2016-09-14

Lattice distortion and electronic charge localization induced by vacancy and embedded-atom defects in graphene were studied by tight-binding (TB) calculations using the recently developed three-center TB potential model. We showed that the formation energies of the defects are strongly correlated with the number of dangling bonds and number of embedded atoms, as well as the magnitude of the graphene lattice distortion induced by the defects. Lastly, we also showed that the defects introduce localized electronic states in the graphene which would affect the electron transport properties of graphene.

Mapping local deformation behavior in single cell metal lattice structures

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

Carlton, Holly D.; Lind, Jonathan; Messner, Mark C.

The deformation behavior of metal lattice structures is extremely complex and challenging to predict, especially since strain is not uniformly distributed throughout the structure. Understanding and predicting the failure behavior for these types of light-weighting structures is of great interest due to the excellent scaling of stiffness- and strength-to weight ratios they display. Therefore, there is a need to perform simplified experiments that probe unit cell mechanisms. This study reports on high resolution mapping of the heterogeneous structural response of single unit cells to the macro-scale loading condition. Two types of structures, known to show different stress-strain responses, were evaluatedmore » using synchrotron radiation micro-tomography while performing in-situ uniaxial compression tests to capture the local micro-strain deformation. These structures included the octet-truss, a stretch-dominated lattice, and the rhombic-dodecahedron, a bend-dominated lattice. The tomographic analysis showed that the stretch- and bend-dominated lattices exhibit different failure mechanisms and that the defects built into the structure cause a heterogeneous localized deformation response. Also shown here is a change in failure mode for stretch-dominated lattices, where there appears to be a transition from buckling to plastic yielding for samples with a relative density between 10 and 20%. In conclusion, the experimental results were also used to inform computational studies designed to predict the mesoscale deformation behavior of lattice structures. Here an equivalent continuum model and a finite element model were used to predict both local strain fields and mechanical behavior of lattices with different topologies.« less

Mapping local deformation behavior in single cell metal lattice structures

DOE PAGES

Carlton, Holly D.; Lind, Jonathan; Messner, Mark C.; ...

2017-02-08

The deformation behavior of metal lattice structures is extremely complex and challenging to predict, especially since strain is not uniformly distributed throughout the structure. Understanding and predicting the failure behavior for these types of light-weighting structures is of great interest due to the excellent scaling of stiffness- and strength-to weight ratios they display. Therefore, there is a need to perform simplified experiments that probe unit cell mechanisms. This study reports on high resolution mapping of the heterogeneous structural response of single unit cells to the macro-scale loading condition. Two types of structures, known to show different stress-strain responses, were evaluatedmore » using synchrotron radiation micro-tomography while performing in-situ uniaxial compression tests to capture the local micro-strain deformation. These structures included the octet-truss, a stretch-dominated lattice, and the rhombic-dodecahedron, a bend-dominated lattice. The tomographic analysis showed that the stretch- and bend-dominated lattices exhibit different failure mechanisms and that the defects built into the structure cause a heterogeneous localized deformation response. Also shown here is a change in failure mode for stretch-dominated lattices, where there appears to be a transition from buckling to plastic yielding for samples with a relative density between 10 and 20%. In conclusion, the experimental results were also used to inform computational studies designed to predict the mesoscale deformation behavior of lattice structures. Here an equivalent continuum model and a finite element model were used to predict both local strain fields and mechanical behavior of lattices with different topologies.« less

Computing arbitrary defect structures on arbitrary lattices on arbitrary geometries from arbitrary energies

NASA Astrophysics Data System (ADS)

Allen, Brian; Travesset, Alex

2004-03-01

Dislocations and disclinations play a fundamental role in the properties of two dimensional crystals. In this talk, it will be shown that a general computational framework can be developed by combining previous work of Seung and Nelson* and modern advances in objected oriented design. This allows separating the problem into independent classes such as: geometry (sphere, plane, torus..), lattice (triangular, square, etc..), type of defect (dislocation, disclinations, etc..), boundary conditions, type of order (crystalline, hexatic) or energy functional. As applications, the ground state of crystals in several geometries will be discussed. Experimental examples with colloidal particles will be shown. *S. Seung and D. Nelson, Phys. Rev. A 38, 1005 (1988)

Simulation of Rutherford backscattering spectrometry from arbitrary atom structures

DOE PAGES

Zhang, S.; Univ. of Helsinki; Nordlund, Kai; ...

2016-10-25

Rutherford backscattering spectrometry in a channeling direction (RBS/C) is a powerful tool for analysis of the fraction of atoms displaced from their lattice positions. However, it is in many cases not straightforward to analyze what is the actual defect structure underlying the RBS/C signal. To reveal insights of RBS/C signals from arbitrarily complex defective atomic structures, we develop in this paper a method for simulating the RBS/C spectrum from a set of arbitrary read-in atom coordinates (obtained, e.g., from molecular dynamics simulations). We apply the developed method to simulate the RBS/C signals from Ni crystal structures containing randomly displaced atoms,more » Frenkel point defects, and extended defects, respectively. The RBS/C simulations show that, even for the same number of atoms in defects, the RBS/C signal is much stronger for the extended defects. Finally, comparison with experimental results shows that the disorder profile obtained from RBS/C signals in ion-irradiated Ni is due to a small fraction of extended defects rather than a large number of individual random atoms.« less

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

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.

Superconductivity, critical current density, and flux pinning in MgB2-x(SiC)x/2 superconductor after SiC nanoparticle doping

NASA Astrophysics Data System (ADS)

Dou, S. X.; Pan, A. V.; Zhou, S.; Ionescu, M.; Wang, X. L.; Horvat, J.; Liu, H. K.; Munroe, P. R.

2003-08-01

We investigated the effect of SiC nanoparticle doping on the crystal lattice structure, critical temperature Tc, critical current density Jc, and flux pinning in MgB2 superconductor. A series of MgB2-x(SiC)x/2 samples with x=0-1.0 were fabricated using an in situ reaction process. The contraction of the lattice and depression of Tc with increasing SiC doping level remained rather small most likely due to the counterbalancing effect of Si and C co-doping. The high level Si and C co-doping allowed the creation of intragrain defects and highly dispersed nanoinclusions within the grains which can act as effective pinning centers for vortices, improving Jc behavior as a function of the applied magnetic field. The enhanced pinning is mainly attributable to the substitution-induced defects and local structure fluctuations within grains. A pinning mechanism is proposed to account for different contributions of different defects in MgB2-x(SiC)x/2 superconductors.

Modeling two-dimensional crystals and nanotubes with defects under stress

NASA Astrophysics Data System (ADS)

Dietel, Jürgen; Kleinert, Hagen

2009-06-01

We calculate analytically the phase diagram of a two-dimensional planar crystal and its wrapped version with defects under external homogeneous stress as a function of temperature using a simple elastic square lattice model that allows for defect formation. The temperature dependence turns out to be very weak. The results are relevant for recent stress experiments on carbon nanotubes at high temperatures. Under increasing stress, we find a crossover regime which we identify with a cracking transition that is almost independent of temperature. Furthermore, we find an almost stress-independent melting point. In addition, we derive an enhanced ductility with relative strains before cracking between 200% and 400%, in agreement with carbon nanotube experiments. The specific values depend on the Poisson ratio and the angle between the external force and the crystal axes. We give arguments that the results for carbon nanotubes should be not much different from these results in spite of the different lattice structures.

Twinning in fcc lattice creates low-coordinated catalytically active sites in porous gold

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

Krajčí, Marian; Kameoka, Satoshi; Tsai, An-Pang

We describe a new mechanism for creation of catalytically active sites in porous gold. Samples of porous gold prepared by de-alloying Al{sub 2}Au exhibit a clear correlation between the catalytic reactivity towards CO oxidation and structural defects in the fcc lattice of Au. We have found that on the stepped (211) surfaces quite common twin boundary defects in the bulk structure of porous gold can form long close-packed rows of atoms with the coordination number CN = 6. DFT calculations confirm that on these low-coordinated Au sites dioxygen chemisorbs and CO oxidation can proceed via the Langmuir–Hinshelwood mechanism with themore » activation energy of 37 kJ/mol or via the CO–OO intermediate with the energy barrier of 19 kJ/mol. The existence of the twins in porous gold is stabilized by the surface energy.« less

Micro-Raman study on the softening and stiffening of phonons in rutile titanium dioxide film: Competing effects of structural defects, crystallite size, and lattice strain

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

Gautam, Subodh K.; Singh, Fouran, E-mail: fouran@gmail.com; Sulania, I.

2014-04-14

Softening and stiffening of phonons in rutile titanium dioxide films are investigated by in situ micro-Raman studies during energetic ion irradiation. The in situ study minimized other possible mechanisms of phonon dynamics. Initial softening and broadening of Raman shift are attributed to the phonon confinement by structural defects and loss of stoichiometry. The stiffening of A{sub 1g} mode is ascribed to large distortion of TiO{sub 6} octahedra under the influence of lattice strain in the (110) plane, which gives rise to lengthening of equatorial Ti-O bond and shortening of apical Ti-O bond. The shortening of apical Ti-O bond induces stiffeningmore » of A{sub 1g} mode in the framework of the bond-order-length-strength correlation mechanism.« less

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.

Device for conversion of electromagnetic radiation into electrical current

DOEpatents

Blakeslee, A.E.; Mitchell, K.W.

1980-03-25

Electromagnetic energy may be converted directly into electrical energy by a device comprising a sandwich of at least two semiconductor portions, each portion having a p-n junction with a characteristic energy gap, and the portions lattice matched to one another by an intervening superlattice structure. This superlattice acts to block propagation into the next deposited portion of those dislocation defects which can form due to lattice mismatch between adjacent portions.

Device for conversion of electromagnetic radiation into electrical current

DOEpatents

Blakeslee, A. Eugene; Mitchell, Kim W.

1981-01-01

Electromagnetic energy may be converted directly into electrical energy by a device comprising a sandwich of at least two semiconductor portions, each portion having a p-n junction with a characteristic energy gap, and the portions lattice matched to one another by an intervening superlattice structure. This superlattice acts to block propagation into the next deposited portion of those dislocation defects which can form due to lattice mismatch between adjacent portions.

Superfluid in a shaken optical lattice: quantum critical dynamics and topological defect engineering

NASA Astrophysics Data System (ADS)

Gaj, Anita; Feng, Lei; Clark, Logan W.; Chin, Cheng

2017-04-01

We present our recent studies of non-equilibrium dynamics in Bose-Einstein condensates using the shaken optical lattice. By increasing the shaking amplitude we observe a quantum phase transition from an ordinary superfluid to an effectively ferromagnetic superfluid composed of discrete domains with different quasi-momentum. We investigate the critical dynamics during which the domain structure and domain walls emerge. We demonstrate the use of a digital micromirror device to deterministically create desired domain structure. Using this technique we develop a clearer picture of the quantum critical dynamics at early times and its impact on the domain structure long after the transition.

Structural, optical and magnetic properties of Co doped ZnO DMS nanoparticles by microwave irradiation method

NASA Astrophysics Data System (ADS)

Guruvammal, D.; Selvaraj, S.; Meenakshi Sundar, S.

2018-04-01

Microwave irradiation method is employed to synthesis of Zn1-xCoxO (x = 0.001-0.004) nanoparticles and investigate their structural, optical and magnetic properties using various characterization techniques. Structural studies reveal single phase hexagonal structure with average crystallite size 18-28 nm. FTIR study identifies the functional group present in the samples. The incorporation of Co2+ ions into the ZnO lattice is confirmed through XRD and UV-Vis studies. PL spectra exhibit a strong emission peak in UV region and a defect related visible emission peak in orange red region. These peaks are attributed to near band edge emission and the presence of oxygen related defects in the samples respectively. The blue shift observed in the UV emission peak shows an increase in the carrier concentration caused by the interstitial incorporation of ions into the ZnO lattice. The oxygen related defect is also confirmed through a peak obtained around g factor 1.9933 in ESR studies. Further, the number of spin contributing the ESR signal demonstrates the dependence of the strength of ferromagnetism on the concentration of oxygen ion vacancies. The VSM, ESR and PL measurements confirm the origin of RTFM of Co doped ZnO nanoparticles from the exchange interaction between the localized spin moments resulting from oxygen vacancies. The reason for the obtained super paramagnetic nature for x = 0.002 and x = 0.003 may be either due to some of nanoparticles or due to the weakly coupled Co ions in the Zn2+ site in the ZnO lattice. Further, the ferromagnetic behavior arises again for x = 0.004 due to the incorporation of Co2+ ions in the interstitial positions.

Spectroscopic Study of Deep Level Emissions from Acceptor Defects in ZnO Thin Films with Oxygen Rich Stoichiometry

NASA Astrophysics Data System (ADS)

Ilyas, Usman; Rawat, R. S.; Tan, T. L.

2013-10-01

This paper reports the tailoring of acceptor defects in oxygen rich ZnO thin films at different post-deposition annealing temperatures (500-800°C) and Mn doping concentrations. The XRD spectra exhibited the nanocrystalline nature of ZnO thin films along with inconsistent variation in lattice parameters suggesting the temperature-dependent activation of structural defects. Photoluminescence emission spectra revealed the temperature dependent variation in deep level emissions (DLE) with the presence of acceptors as dominating defects. The concentration of native defects was estimated to be increased with temperature while a reverse trend was observed for those with increasing doping concentration. A consistent decrease in DLE spectra, with increasing Mn content, revealed the quenching of structural defects in the optical band gap of ZnO favorable for good quality thin films with enhanced optical transparency.

High band gap 2-6 and 3-5 tunneling junctions for silicon multijunction solar cells

NASA Technical Reports Server (NTRS)

Daud, Taher (Inventor); Kachare, Akaram H. (Inventor)

1986-01-01

A multijunction silicon solar cell of high efficiency is provided by providing a tunnel junction between the solar cell junctions to connect them in series. The tunnel junction is comprised of p+ and n+ layers of high band gap 3-5 or 2-6 semiconductor materials that match the lattice structure of silicon, such as GaP (band gap 2.24 eV) or ZnS (band gap 3.6 eV). Each of which has a perfect lattice match with silicon to avoid defects normally associated with lattice mismatch.

Effect of severe plastic deformation on the structure and crystal-lattice distortions in the Ni3(Al, X) ( X = Ti, Nb) intermetallic compound

NASA Astrophysics Data System (ADS)

Kazantseva, N. V.; Pilyugin, V. P.; Danilov, S. E.; Kolosov, V. Yu.

2015-05-01

A systematic combined study of crystal lattice distortions caused by doping and by severe plastic deformation (SPD) of Ti- and Nb-doped Ni3Al intermetallic compound has been carried out using methods of X-ray diffraction, electron microscopy, and electrical-resistance measurements. The degree of imperfection of the alloys has been estimated based on the results obtained by all three methods. The degree of structural perfection of niobium-doped crystals was found to be higher than in the case of Ti doping. The character of stresses (tensile stresses after doping; and compressive stresses after SPD) in the crystal lattice has been established and their values have been calculated. A significant increase in the density of dislocations, point defects, and lattice curvature has been found after SPD. A nanocrystalline structure is formed in these alloys, but no complete disordering of the intermetallic phase is observed.

Synthesis of spatially variant lattices.

PubMed

Rumpf, Raymond C; Pazos, Javier

2012-07-02

It is often desired to functionally grade and/or spatially vary a periodic structure like a photonic crystal or metamaterial, yet no general method for doing this has been offered in the literature. A straightforward procedure is described here that allows many properties of the lattice to be spatially varied at the same time while producing a final lattice that is still smooth and continuous. Properties include unit cell orientation, lattice spacing, fill fraction, and more. This adds many degrees of freedom to a design such as spatially varying the orientation to exploit directional phenomena. The method is not a coordinate transformation technique so it can more easily produce complicated and arbitrary spatial variance. To demonstrate, the algorithm is used to synthesize a spatially variant self-collimating photonic crystal to flow a Gaussian beam around a 90° bend. The performance of the structure was confirmed through simulation and it showed virtually no scattering around the bend that would have arisen if the lattice had defects or discontinuities.

Impact of defects on percolation in random sequential adsorption of linear k-mers on square lattices.

PubMed

Tarasevich, Yuri Yu; Laptev, Valeri V; Vygornitskii, Nikolai V; Lebovka, Nikolai I

2015-01-01

The effect of defects on the percolation of linear k-mers (particles occupying k adjacent sites) on a square lattice is studied by means of Monte Carlo simulation. The k-mers are deposited using a random sequential adsorption mechanism. Two models L(d) and K(d) are analyzed. In the L(d) model it is assumed that the initial square lattice is nonideal and some fraction of sites d is occupied by nonconducting point defects (impurities). In the K(d) model the initial square lattice is perfect. However, it is assumed that some fraction of the sites in the k-mers d consists of defects, i.e., is nonconducting. The length of the k-mers k varies from 2 to 256. Periodic boundary conditions are applied to the square lattice. The dependences of the percolation threshold concentration of the conducting sites p(c) vs the concentration of defects d are analyzed for different values of k. Above some critical concentration of defects d(m), percolation is blocked in both models, even at the jamming concentration of k-mers. For long k-mers, the values of d(m) are well fitted by the functions d(m)∝k(m)(-α)-k(-α) (α=1.28±0.01 and k(m)=5900±500) and d(m)∝log(10)(k(m)/k) (k(m)=4700±1000) for the L(d) and K(d) models, respectively. Thus, our estimation indicates that the percolation of k-mers on a square lattice is impossible even for a lattice without any defects if k⪆6×10(3).

Enhanced Born Charge and Proximity to Ferroelectricity in Thallium Halides

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

Du, Mao-Hua; Singh, David J

2010-01-01

Electronic structure and lattice dynamics calculations on thallium halides show that the Born effective charges in these compounds are more than twice larger than the nominal ionic charges. This is a result of cross-band-gap hybridization between Tl-p and halogen-p states. The large Born charges cause giant splitting between longitudinal and transverse optic phonon modes, bringing the lattice close to ferroelectric instability. Our calculations indeed show spontaneous lattice polarization upon lattice expansion starting at 2%. It is remarkable that the apparently ionic thallium halides with a simple cubic CsCl structure and large differences in electronegativity between cations and anions can bemore » very close to ferroelectricity. This can lead to effective screening of defects and impurities that would otherwise be strong carrier traps and may therefore contribute to the relatively good carrier transport properties in TlBr radiation detectors.« less

Safe and simple detection of sparse hydrogen by Pd-Au alloy/air based 1D photonic crystal sensor

NASA Astrophysics Data System (ADS)

Mitra, S.; Biswas, T.; Chattopadhyay, R.; Ghosh, J.; Bysakh, S.; Bhadra, S. K.

2016-11-01

A simple integrated hydrogen sensor using Pd-Au alloy/air based one dimensional photonic crystal with an air defect layer is theoretically modeled. Structural parameters of the photonic crystal are delicately scaled to generate photonic band gap frequencies in a visible spectral regime. An optimized defect thickness permits a localized defect mode operating at a frequency within the photonic band gap region. Hydrogen absorption causes modification in the band gap characteristics due to variation of refractive index and lattice parameters of the alloy. As a result, the transmission peak appeared due to the resonant defect state gets shifted. This peak shifting is utilized to detect sparse amount of hydrogen present in the surrounding environment. A theoretical framework is built to calculate the refractive index profile of hydrogen loaded alloy using density functional theory and Bruggeman's effective medium approximation. The calculated refractive index variation of Pd3Au alloy film due to hydrogen loading is verified experimentally by measuring the reflectance characteristics. Lattice expansion properties of the alloy are studied through X-ray diffraction analyses. The proposed structure shows about 3 nm red shift of the transmission peak for a rise of 1% atomic hydrogen concentration in the alloy.

Atomistic and Ab Initio Calculations or Ternary II-IV-V2 Semiconductors

DTIC Science & Technology

1999-12-07

consisting of two- and three-body terms is developed reproducing crystal lattice constants, elastic and dielectric constants very well. The calculated...the lattice . This difference may well be due to defect-induced lattice distortion which plays a key role in stabilizing the hole states in the... lattice . 15. SUBJECT TERMS Chalcopyrites, Defects, Atomistic and AB Initio Calculations 16. SECURITY CLASSIFICATION OF: a. REPORT u b. ABSTRACT U

Vortex lattices and defect-mediated viscosity reduction in active liquids

NASA Astrophysics Data System (ADS)

Slomka, Jonasz; Dunkel, Jorn

2016-11-01

Generic pattern-formation and viscosity-reduction mechanisms in active fluids are investigated using a generalized Navier-Stokes model that captures the experimentally observed bulk vortex dynamics in microbial suspensions. We present exact analytical solutions including stress-free vortex lattices and introduce a computational framework that allows the efficient treatment of previously intractable higher-order shear boundary conditions. Large-scale parameter scans identify the conditions for spontaneous flow symmetry breaking, defect-mediated low-viscosity phases and negative-viscosity states amenable to energy harvesting in confined suspensions. The theory uses only generic assumptions about the symmetries and long-wavelength structure of active stress tensors, suggesting that inviscid phases may be achievable in a broad class of non-equilibrium fluids by tuning confinement geometry and pattern scale selection.

Effects of Edge on-Site Potential in a Honeycomb Topological Magnon Insulator

NASA Astrophysics Data System (ADS)

Pantaleón, Pierre A.; Xian, Yang

2018-06-01

While the deviation of the edge on-site potential from the bulk values in a magnonic topological honeycomb lattice leads to the formation of edge states in a bearded boundary, this is not the case for a zigzag termination, where no edge state is found. In a semi-infinite lattice, the intrinsic on-site interactions along the boundary sites generate an effective defect and this gives rise to Tamm-like edge states. If a nontrivial gap is induced, both Tamm-like and topologically protected edge states appear in the band structure. The effective defect can be strengthened by an external on-site potential, and the dispersion relation, velocity and magnon density of the edge states all become tunable.

Accuracy of existing atomic potentials for the CdTe semiconductor compound

NASA Astrophysics Data System (ADS)

Ward, D. K.; Zhou, X. W.; Wong, B. M.; Doty, F. P.; Zimmerman, J. A.

2011-06-01

CdTe and CdTe-based Cd1-xZnxTe (CZT) alloys are important semiconductor compounds that are used in a variety of technologies including solar cells, radiation detectors, and medical imaging devices. Performance of such systems, however, is limited due to the propensity of nano- and micro-scale defects that form during crystal growth and manufacturing processes. Molecular dynamics simulations offer an effective approach to study the formation and interaction of atomic scale defects in these crystals, and provide insight on how to minimize their concentrations. The success of such a modeling effort relies on the accuracy and transferability of the underlying interatomic potential used in simulations. Such a potential must not only predict a correct trend of structures and energies of a variety of elemental and compound lattices, defects, and surfaces but also capture correct melting behavior and should be capable of simulating crystalline growth during vapor deposition as these processes sample a variety of local configurations. In this paper, we perform a detailed evaluation of the performance of two literature potentials for CdTe, one having the Stillinger-Weber form and the other possessing the Tersoff form. We examine simulations of structures and the corresponding energies of a variety of elemental and compound lattices, defects, and surfaces compared to those obtained from ab initio calculations and experiments. We also perform melting temperature calculations and vapor deposition simulations. Our calculations show that the Stillinger-Weber parameterization produces the correct lowest energy structure. This potential, however, is not sufficiently transferrable for defect studies. Origins of the problems of these potentials are discussed and insights leading to the development of a more transferrable potential suitable for molecular dynamics simulations of defects in CdTe crystals are provided.

The Fundamental Structure and the Reproduction of Spiral Wave in a Two-Dimensional Excitable Lattice.

PubMed

Qian, Yu; Zhang, Zhaoyang

2016-01-01

In this paper we have systematically investigated the fundamental structure and the reproduction of spiral wave in a two-dimensional excitable lattice. A periodically rotating spiral wave is introduced as the model to reproduce spiral wave artificially. Interestingly, by using the dominant phase-advanced driving analysis method, the fundamental structure containing the loop structure and the wave propagation paths has been revealed, which can expose the periodically rotating orbit of spiral tip and the charity of spiral wave clearly. Furthermore, the fundamental structure is utilized as the core for artificial spiral wave. Additionally, the appropriate parameter region, in which the artificial spiral wave can be reproduced, is studied. Finally, we discuss the robustness of artificial spiral wave to defects.

Cohesive Energies of Some Transition Metal Compounds Using Embedded Clusters

NASA Astrophysics Data System (ADS)

Press, Mehernosh Rustom

The molecular-clusters approach to electronic structure calculation is especially well-suited to the study of properties that depend primarily on the local environment of a system, especially those with no translational symmetry, e.g. systems with defects and structural deformations. The presence of the rest of the crystal environment can be accounted for approximately by embedding the cluster in a self-consistent crystal potential. This thesis makes a contribution in the area of investigating the capability of embedded molecular-clusters to yield reliable bulk structural properties. To this end, an algorithm for calculating the cohesive energies of clusters within the discrete-variational X(,(alpha)) LCAO-MO formulation is set up and verified on simple solids: Li, Na, Cu and LiF. We then use this formulation to study transition metal compounds, for which the interesting physics lies in local lattice defects, foreign impurities and structural deformations. In a self -consistent calculation of the lattice energies and stability of defect clusters in wustite, Fe(,1-x)O, corner-sharing aggregates of the 4:1 defect are identified as the most stable defect configurations due to efficient compensation of the cluster charge. The intercalation properties of layered-transition-metal-dichalcogenides continues to be a fertile experimental working area, backed by comparatively little theoretical study. We find that intercalation of ZrS(,2) with Na perturbs the valence energy level structure sufficiently to induce a more ionic Zr-S bond, a narrowing of the optical gap and filling of the lowest unoccupied host lattice orbitals with the electron donated by Na. Fe - intercalation in ZrS(,2) is accommodated via a strong Fe-S bond, impurity-like band levels in the optical gap of the host and hybridization-driven compression and lowering of the conduction band energy levels. The piezoelectric cuprous halides, CuCl and CuBr, exhibit a host of intriguing properties due to a filled and very active d('10) shell at the Fermi energy. A self-consistent calculation via energy minimization of the internal strain in these compounds shows both Cu-halide bonds to be very rigid with little charge delocalization under strain. Piezoelectric response is calculated in terms of effective charges and quadrupolar moments, e(,T) and (DELTA)Q.

Galilean-invariant preconditioned central-moment lattice Boltzmann method without cubic velocity errors for efficient steady flow simulations

NASA Astrophysics Data System (ADS)

Hajabdollahi, Farzaneh; Premnath, Kannan N.

2018-05-01

Lattice Boltzmann (LB) models used for the computation of fluid flows represented by the Navier-Stokes (NS) equations on standard lattices can lead to non-Galilean-invariant (GI) viscous stress involving cubic velocity errors. This arises from the dependence of their third-order diagonal moments on the first-order moments for standard lattices, and strategies have recently been introduced to restore Galilean invariance without such errors using a modified collision operator involving corrections to either the relaxation times or the moment equilibria. Convergence acceleration in the simulation of steady flows can be achieved by solving the preconditioned NS equations, which contain a preconditioning parameter that can be used to tune the effective sound speed, and thereby alleviating the numerical stiffness. In the present paper, we present a GI formulation of the preconditioned cascaded central-moment LB method used to solve the preconditioned NS equations, which is free of cubic velocity errors on a standard lattice, for steady flows. A Chapman-Enskog analysis reveals the structure of the spurious non-GI defect terms and it is demonstrated that the anisotropy of the resulting viscous stress is dependent on the preconditioning parameter, in addition to the fluid velocity. It is shown that partial correction to eliminate the cubic velocity defects is achieved by scaling the cubic velocity terms in the off-diagonal third-order moment equilibria with the square of the preconditioning parameter. Furthermore, we develop additional corrections based on the extended moment equilibria involving gradient terms with coefficients dependent locally on the fluid velocity and the preconditioning parameter. Such parameter dependent corrections eliminate the remaining truncation errors arising from the degeneracy of the diagonal third-order moments and fully restore Galilean invariance without cubic defects for the preconditioned LB scheme on a standard lattice. Several conclusions are drawn from the analysis of the structure of the non-GI errors and the associated corrections, with particular emphasis on their dependence on the preconditioning parameter. The GI preconditioned central-moment LB method is validated for a number of complex flow benchmark problems and its effectiveness to achieve convergence acceleration and improvement in accuracy is demonstrated.

Crystallization dynamics on curved surfaces

NASA Astrophysics Data System (ADS)

García, Nicolás A.; Register, Richard A.; Vega, Daniel A.; Gómez, Leopoldo R.

2013-07-01

We study the evolution from a liquid to a crystal phase in two-dimensional curved space. At early times, while crystal seeds grow preferentially in regions of low curvature, the lattice frustration produced in regions with high curvature is rapidly relaxed through isolated defects. Further relaxation involves a mechanism of crystal growth and defect annihilation where regions with high curvature act as sinks for the diffusion of domain walls. The pinning of grain boundaries at regions of low curvature leads to the formation of a metastable structure of defects, characterized by asymptotically slow dynamics of ordering and activation energies dictated by the largest curvatures of the system. These glassylike ordering dynamics may completely inhibit the appearance of the ground-state structures.

Dynamical Defects in Rotating Magnetic Skyrmion Lattices

NASA Astrophysics Data System (ADS)

Pöllath, S.; Wild, J.; Heinen, L.; Meier, T. N. G.; Kronseder, M.; Tutsch, L.; Bauer, A.; Berger, H.; Pfleiderer, C.; Zweck, J.; Rosch, A.; Back, C. H.

2017-05-01

The chiral magnet Cu2 OSeO3 hosts a Skyrmion lattice that may be equivalently described as a superposition of plane waves or a lattice of particlelike topological objects. A thermal gradient may break up the Skyrmion lattice and induce rotating domains, raising the question of which of these scenarios better describes the violent dynamics at the domain boundaries. Here, we show that in an inhomogeneous temperature gradient caused by illumination in a Lorentz transmission electron microscope different parts of the Skyrmion lattice can be set into motion with different angular velocities. Tracking the time dependence, we show that the constant rearrangement of domain walls is governed by dynamic 5-7 defects arranging into lines. An analysis of the associated defect density is described by Frank's equation and agrees well with classical 2D Monte Carlo simulations. Fluctuations of boundaries show a surgelike rearrangement of Skyrmion clusters driven by defect rearrangement consistent with simulations treating Skyrmions as point particles. Our findings underline the particle character of the Skyrmion.

Elastic and failure response of imperfect three-dimensional metallic lattices: the role of geometric defects induced by Selective Laser Melting

NASA Astrophysics Data System (ADS)

Liu, Lu; Kamm, Paul; García-Moreno, Francisco; Banhart, John; Pasini, Damiano

2017-10-01

This paper examines three-dimensional metallic lattices with regular octet and rhombicuboctahedron units fabricated with geometric imperfections via Selective Laser Sintering. We use X-ray computed tomography to capture morphology, location, and distribution of process-induced defects with the aim of studying their role in the elastic response, damage initiation, and failure evolution under quasi-static compression. Testing results from in-situ compression tomography show that each lattice exhibits a distinct failure mechanism that is governed not only by cell topology but also by geometric defects induced by additive manufacturing. Extracted from X-ray tomography images, the statistical distributions of three sets of defects, namely strut waviness, strut thickness variation, and strut oversizing, are used to develop numerical models of statistically representative lattices with imperfect geometry. Elastic and failure responses are predicted within 10% agreement from the experimental data. In addition, a computational study is presented to shed light into the relationship between the amplitude of selected defects and the reduction of elastic properties compared to their nominal values. The evolution of failure mechanisms is also explained with respect to strut oversizing, a parameter that can critically cause failure mode transitions that are not visible in defect-free lattices.

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

The ambivalent effect of lattice structure on a spatial game

NASA Astrophysics Data System (ADS)

Zhang, Hui; Gao, Meng; Li, Zizhen; Maa, Zhihui; Wang, Hailong

2011-06-01

The evolution of cooperation is studied in lattice-structured populations, in which each individual who adopts one of the following strategies ‘always defect' (ALLD), ‘tit-for-tat' (TFT), and ‘always cooperate' (ALLC) plays the repeated Prisoner's Dilemma game with its neighbors according to an asynchronous update rule. Computer simulations are applied to analyse the dynamics depending on major parameters. Mathematical analyses based on invasion probability analysis, mean-field approximation, as well as pair approximation are also used. We find that the lattice structure promotes the evolution of cooperation compared with a non-spatial population, this is also confirmed by invasion probability analysis in one dimension. Meanwhile, it also inhibits the evolution of cooperation due to the advantage of being spiteful, which indicates the key role of specific life-history assumptions. Mean-field approximation fails to predict the outcome of computer simulations. Pair approximation is accurate in two dimensions but fails in one dimension.

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

Han, Yong; Lii-Rosales, A.; Zhou, Y.

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

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.

Measuring Three-Dimensional Strain and Structural Defects in a Single InGaAs Nanowire Using Coherent X-ray Multiangle Bragg Projection Ptychography

DOE PAGES

Hill, Megan O.; Calvo-Almazan, Irene; Allain, Marc; ...

2018-01-08

III - As nanowires are candidates for near-infrared light emitters and detectors that can be directly integrated onto silicon. However, nanoscale to microscale variations in structure, composition, and strain within a given nanowire, as well as variations between nanowires, pose challenges to correlating microstructure with device performance. In this work, we utilize coherent nanofocused X-rays to characterize stacking defects and strain in a single InGaAs nanowire supported on Si. By reconstructing diffraction patterns from the 2110 Bragg peak, we show that the lattice orientation varies along the length of the wire, while the strain field along the cross-section is largelymore » unaffected, leaving the band structure unperturbed. Diffraction patterns from the 0110 Bragg peak are reproducibly reconstructed to create three-dimensional images of stacking defects and associated lattice strains, revealing sharp planar boundaries between different crystal phases of wurtzite (WZ) structure that contribute to charge carrier scattering. Phase retrieval is made possible by developing multiangle Bragg projection ptychography (maBPP) to accommodate coherent nanodiffraction patterns measured at arbitrary overlapping positions at multiple angles about a Bragg peak, eliminating the need for scan registration at different angles. The penetrating nature of X-ray radiation, together with the relaxed constraints of maBPP, will enable the in operando imaging of nanowire devices.« less

Measuring Three-Dimensional Strain and Structural Defects in a Single InGaAs Nanowire Using Coherent X-ray Multiangle Bragg Projection Ptychography

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

Hill, Megan O.; Calvo-Almazan, Irene; Allain, Marc

III - As nanowires are candidates for near-infrared light emitters and detectors that can be directly integrated onto silicon. However, nanoscale to microscale variations in structure, composition, and strain within a given nanowire, as well as variations between nanowires, pose challenges to correlating microstructure with device performance. In this work, we utilize coherent nanofocused X-rays to characterize stacking defects and strain in a single InGaAs nanowire supported on Si. By reconstructing diffraction patterns from the 2110 Bragg peak, we show that the lattice orientation varies along the length of the wire, while the strain field along the cross-section is largelymore » unaffected, leaving the band structure unperturbed. Diffraction patterns from the 0110 Bragg peak are reproducibly reconstructed to create three-dimensional images of stacking defects and associated lattice strains, revealing sharp planar boundaries between different crystal phases of wurtzite (WZ) structure that contribute to charge carrier scattering. Phase retrieval is made possible by developing multiangle Bragg projection ptychography (maBPP) to accommodate coherent nanodiffraction patterns measured at arbitrary overlapping positions at multiple angles about a Bragg peak, eliminating the need for scan registration at different angles. The penetrating nature of X-ray radiation, together with the relaxed constraints of maBPP, will enable the in operando imaging of nanowire devices.« less

Interplay of defect doping and Bernal-Fowler rules: A simulation study of the dynamics on ice lattices

NASA Astrophysics Data System (ADS)

Köster, K. W.; Klocke, T.; Wieland, F.; Böhmer, R.

2017-10-01

Protonic defects on ice lattices induced by doping with acids such as HCl and HF or bases such as KOH can facilitate order-disorder transitions. In laboratory experiments KOH doping is efficient in promoting the ordering transition from hexagonal ice I to ice XI, but it is ineffective for other known ice phases, for which HCl can trigger hydrogen ordering. Aiming at understanding these differences, random-walk simulations of the defect diffusion are performed on two- and three-dimensional ice lattices under the constraints imposed by the Bernal-Fowler ice rules. Effective defect diffusion coefficients are calculated for a range of dopants, concentrations, and ice phases. The interaction of different defects, incorporated by different dopants, is investigated to clarify the particular motion-enhancing role played by complementary defect pairs.

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.

Comparative study on predicting Young's modulus of graphene sheets using nano-scale continuum mechanics approach

NASA Astrophysics Data System (ADS)

Rafiee, Roham; Eskandariyun, Amirali

2017-06-01

In this research, nano-scale continuum modeling is employed to predict Young's modulus of graphene sheet. The lattice nano-structure of a graphene sheet is replaced with a discrete space-frame structure simulating carbon-carbon bonds with either beam or spring elements. A comparative study is carried out to check the influence of employed elements on estimated Young's moduli of graphene sheets in both horizontal and vertical directions. A detailed analysis is also conducted to investigate the influence of graphene sheet sizes on its Young's modulus and corresponding aspect ratios that unwelcomed end effects disappear on the results are extracted. At the final stage, defected graphene sheets suffering from vacancy defects are investigated through a stochastic analysis taking into account both number of defects and their locations as random parameters. The reduction level in the Young's moduli of defected graphene sheets compared with non-defected ones is analyzed and reported.

Structural and optical properties of axial silicon-germanium nanowire heterojunctions

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

Wang, X.; Tsybeskov, L., E-mail: tsybesko@njit.edu; Kamins, T. I.

2015-12-21

Detailed studies of the structural and optical properties of axial silicon-germanium nanowire heterojunctions show that despite the 4.2% lattice mismatch between Si and Ge they can be grown without a significant density of structural defects. The lattice mismatch induced strain is partially relieved due to spontaneous SiGe intermixing at the heterointerface during growth and lateral expansion of the Ge segment of the nanowire. The mismatch in Ge and Si coefficients of thermal expansion and low thermal conductivity of Si/Ge nanowire heterojunctions are proposed to be responsible for the thermally induced stress detected under intense laser radiation in photoluminescence and Ramanmore » scattering measurements.« less

Oxygen vacancy induced by La and Fe into ZnO nanoparticles to modify ferromagnetic ordering

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

Verma, Kuldeep Chand, E-mail: kuldeep0309@yahoo.co.in; Kotnala, R.K., E-mail: rkkotnala@gmail.com

We reported long-range ferromagnetic interactions in La doped Zn{sub 0.95}Fe{sub 0.05}O nanoparticles that mediated through lattice defects or vacancies. Zn{sub 0.92}Fe{sub 0.05}La{sub 0.03}O (ZFLaO53) nanoparticles were synthesized by a sol–gel process. X-ray fluorescence spectrum of ZFLaO53 detects the weight percentage of Zn, Fe, La and O. X-ray diffraction shows the hexagonal Wurtzite ZnO phase. The Rietveld refinement has been used to calculate the lattice parameters and the position of Zn, Fe, La and O atoms in the Wurtzite unit cell. The average size of ZFLaO53 nanoparticles is 99 nm. The agglomeration type product due to OH ions with La resultsmore » into ZnO nanoparticles than nanorods that found in pure ZnO and Zn{sub 0.95}Fe{sub 0.05}O sample. The effect of doping concentration to induce Wurtzite ZnO structure and lattice defects has been analyzed by Raman active vibrational modes. Photoluminescence spectra show an abnormal emission in both UV and visible region, and a blue shift at near band edge is formed with doping. The room temperature magnetic measurement result into weak ferromagnetism but pure ZnO is diamagnetic. However, the temperature dependent magnetic measurement using zero-field and field cooling at dc magnetizing field 500 Oe induces long-range ferromagnetic ordering. It results into antiferromagnetic Neel temperature of ZFLaO53 at around 42 K. The magnetic hysteresis is also measured at 200, 100, 50 and 10 K measurement that indicate enhancement in ferromagnetism at low temperature. Overall, the La doping into Zn{sub 0.95}Fe{sub 0.05}O results into enhanced antiferromagnetic interaction as well as lattice defects/vacancies. The role of the oxygen vacancy as the dominant defects in doped ZnO must form Bound magnetic polarons has been described. - Graphical abstract: The long-range ferromagnetic order in Zn{sub 0.92}Fe{sub 0.05}La{sub 0.03}O nanoparticles at low temperature measurements involves oxygen vacancy as the medium of magnetic interactions. - Highlights: • The La and Fe doping into ZnO nanoparticles induce defects in terms of oxygen vacancy. • The La ions in Fe substituted ZnO formed nanoparticles than nanorods. • Antiferromagnetic interactions are observed at room temperature magnetic measurement. • Rietveld analysis evaluated structural deformation in the Wurtzite ZnO lattice.« less

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.

Neutron irradiation damage of nuclear graphite studied by high-resolution transmission electron microscopy and Raman spectroscopy

NASA Astrophysics Data System (ADS)

Krishna, R.; Jones, A. N.; McDermott, L.; Marsden, B. J.

2015-12-01

Nuclear graphite components are produced from polycrystalline artificial graphite manufacture from a binder and filler coke with approximately 20% porosity. During the operational lifetime, nuclear graphite moderator components are subjected to fast neutron irradiation which contributes to the change of material and physical properties such as thermal expansion co-efficient, young's modulus and dimensional change. These changes are directly driven by irradiation-induced changes to the crystal structure as reflected through the bulk microstructure. It is therefore of critical importance that these irradiation changes and there implication on component property changes are fully understood. This work examines a range of irradiated graphite samples removed from the British Experimental Pile Zero (BEPO) reactor; a low temperature, low fluence, air-cooled Materials Test Reactor which operated in the UK. Raman spectroscopy and high-resolution transmission electron microscopy (HRTEM) have been employed to characterise the effect of increased irradiation fluence on graphite microstructure and understand low temperature irradiation damage processes. HRTEM confirms the structural damage of the crystal lattice caused by irradiation attributed to a high number of defects generation with the accumulation of dislocation interactions at nano-scale range. Irradiation-induced crystal defects, lattice parameters and crystallite size compared to virgin nuclear graphite are characterised using selected area diffraction (SAD) patterns in TEM and Raman Spectroscopy. The consolidated 'D'peak in the Raman spectra confirms the formation of in-plane point defects and reflected as disordered regions in the lattice. The reduced intensity and broadened peaks of 'G' and 'D' in the Raman and HRTEM results confirm the appearance of turbulence and disordering of the basal planes whilst maintaining their coherent layered graphite structure.

Free Energy Defect Model for the Cu-In-Ga-Se Tetrahedral Lattice

NASA Astrophysics Data System (ADS)

Stanbery, B. J.

2003-03-01

The most efficient thin-film photovoltaic converters of solar insolation to electrical power have recently achieved conversion efficiencies exceeding 19%, and are based on light absorbing layers containing the binary alloy (CuInSe_2)_1-X(CuGaSe_2)X of the α phases of these ternary chalcopyrite compounds. A statistical quantum mechanical model of the thermodynamic equilibrium defect structure of the tetrahedral lattice of copper, indium, and selenium with composition in the domain between that of the stoichiometric CuIn_1-XGa_XSe2 alloy and the β phase Cu(In_1-XGa_X)_3Se5 composition is presented. Compositions more copper-deficient than the latter have been reported experimentally to result in a breakdown of the tetrahedral coordination characteristic of the chalcopyrite lattice. These computations are based on a cluster expansion algorithm that minimizes the total free energy of the system using the Gibbs-Duhem equation to compute quasichemical reaction equilibria between the neutral clusters, and explicitly incorporates Fermi-Dirac statistics to determine their ionization equilibria and consequent carrier concentrations in the conduction and valence bands. The results are consistent with recent experimental evidence that the stoichiometric CuIn_1-XGa_XSe2 composition segregates in equilibrium into a two-phase mixture of a copper-deficient quaternary Cu_1-γIn_1-XGa_XSe2 composition and the binary Cu_2-δSe compound. The model predicts that the hole majority carrier (p-type) can only be achieved in the equilibrium single-phase chalcopyrite lattice with compositions that correspond to Cu_1-γIn_1-XGa_XSe_2+ɛ with γ and ɛ >0. This predicted requirement for selenium enrichment compared to the stoichiometric CuIn_1-XGa_XSe2 alloy composition for the dominance of holes over electrons as the majority carrier type is consistent with experimental evidence, and is explained in terms of a transition of the dominant lattice defect from the selenium vacancy in the stoichiometric case to the copper vacancy defect in the selenium-enriched lattice. This result is of particular importance since all CuIn_1-XGa_XSe2 thin-film solar cells utilize p-type absorber films.

Interplay between atomic disorder, lattice swelling and defect energy in ion-irradiation-induced amorphization of SiC

DOE PAGES

Debelle, Aurelien; Boulle, Alexandre; Chartier, Alain; ...

2014-11-25

We present a combination of experimental and computational evaluations of disorder level and lattice swelling in ion-irradiated materials. Information obtained from X-ray diffraction experiments is compared to X-ray diffraction data generated using atomic-scale simulations. The proposed methodology, which can be applied to a wide range of crystalline materials, is used to study the amorphization process in irradiated SiC. Results show that this process can be divided into two steps. In the first step, point defects and small defect clusters are produced and generate both large lattice swelling and high elastic energy. In the second step, enhanced coalescence of defects andmore » defect clusters occurs to limit this increase in energy, which rapidly leads to complete amorphization.« less

The Fundamental Structure and the Reproduction of Spiral Wave in a Two-Dimensional Excitable Lattice

PubMed Central

Qian, Yu; Zhang, Zhaoyang

2016-01-01

In this paper we have systematically investigated the fundamental structure and the reproduction of spiral wave in a two-dimensional excitable lattice. A periodically rotating spiral wave is introduced as the model to reproduce spiral wave artificially. Interestingly, by using the dominant phase-advanced driving analysis method, the fundamental structure containing the loop structure and the wave propagation paths has been revealed, which can expose the periodically rotating orbit of spiral tip and the charity of spiral wave clearly. Furthermore, the fundamental structure is utilized as the core for artificial spiral wave. Additionally, the appropriate parameter region, in which the artificial spiral wave can be reproduced, is studied. Finally, we discuss the robustness of artificial spiral wave to defects. PMID:26900841

Structural defects in cubic semiconductors characterized by aberration-corrected scanning transmission electron microscopy.

PubMed

Arroyo Rojas Dasilva, Yadira; Kozak, Roksolana; Erni, Rolf; Rossell, Marta D

2017-05-01

The development of new electro-optical devices and the realization of novel types of transistors require a profound understanding of the structural characteristics of new semiconductor heterostructures. This article provides a concise review about structural defects which occur in semiconductor heterostructures on the basis of micro-patterned Si substrates. In particular, one- and two-dimensional crystal defects are being discussed which are due to the plastic relaxation of epitaxial strain caused by the misfit of crystal lattices. Besides a few selected examples from literature, we treat in particular crystal defects occurring in GaAs/Si, Ge/Si and β-SiC/Si structures which are studied by high-resolution annular dark-field scanning transmission electron microscopy. The relevance of this article is twofold; firstly, it should provide a collection of data which are of help for the identification and characterization of defects in cubic semiconductors by means of atomic-resolution imaging, and secondly, the experimental data shall provide a basis for advancing the understanding of device characteristics with the aid of theoretical modelling by considering the defective nature of strained semiconductor heterostructures. Copyright © 2016 Elsevier B.V. All rights reserved.

Supramolecular structures of halogenated oligothiophenes on the Si(111)-√3 ×√3-Ag surface

NASA Astrophysics Data System (ADS)

Liu, R.; Fu, C.; Perepichka, D. F.; Gallagher, M. C.

2016-05-01

We have studied the adsorption of brominated tetrathienoanthracene (TBTTA) molecules onto the Si(111)-√3 × √ 3-Ag surface at room temperature. The two-dimensional √ 3 silver adlayer acts to passivate the silicon surface and provides a high-mobility template for TBTTA adsorption. Scanning tunneling microscopy (STM) images reveal that at low coverage, the molecules readily migrate to step edges and defects in the √ 3 overlayer. With increasing coverage, the molecules eventually form compact supramolecular structures. In terms of the hexagonal √ 3 lattice vectors (a√ 3 and b√ 3), the oblique unit cell of these structures can be defined by lattice vectors am = 3a√ 3 + 2b√ 3, and bm = - a√ 3 + b√ 3. The structures are quite fragile and can decompose under repeated STM imaging. This is particularly true at higher bias and suggests an electric field-induced dissociation in these instances. With increasing molecular dose, the size and stability of the structures increases. At higher coverage, the spatial extent of the supramolecular structures is often limited by defects in the underlying √ 3 layer. Our results suggest that the √ 3-Ag surface provides a relatively inert substrate for the adsorption of TBTTA molecules, and that the supramolecular structures are held together by relatively weak intermolecular forces.

Process of negative-muon-induced formation of an ionized acceptor center ({sub μ}A){sup –} in crystals with the diamond structure

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

Belousov, Yu. M., E-mail: theorphys@phystech.edu

The formation of an ionized acceptor center by a negative muon in crystals with the diamond structure is considered. The negative muon entering a target is captured by a nucleus, forming a muonic atom {sub μ}A coupled to a lattice. The appearing radiation-induced defect has a significant electric dipole moment because of the violation of the local symmetry of the lattice and changes the phonon spectrum of the crystal. The ionized acceptor center is formed owing to the capture of an electron interacting with the electric dipole moment of the defect and with the radiation of a deformation-induced local-mode phonon.more » Upper and lower bounds of the formation rate of the ionized acceptor center in diamond, silicon, and germanium crystals are estimated. It is shown that the kinetics of the formation of the acceptor center should be taken into account when processing μSR experimental data.« less

Properties of Structurally Excellent N-doped TiO2 Rutile

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

Chambers, Scott A.; Cheung, Sau H.; Shutthanandan, V.

2007-10-15

We have used plasma-assisted molecular beam epitaxy to synthesize structurally near-perfect crystalline films of TiO2-xNx rutile for the first time. These materials allow the properties of TiO2-xNx to be elucidated without the interfering effects of oxygen vacancy defects. In the absence of such defects, the extent of N incorporation in the lattice is limited to 2 ± 1 at. % of the anions. Substitutional N (NO) exhibits a -3 formal charge due to charge transfer from shallow-donor interstitial Ti(III), which forms during epitaxial growth. Hybridization between NO and adjacent lattice Ti ions occurs, resulting in new states off the topmore » of the rutile valence band and an apparent band gap reduction of ~ 0.5 eV. It is not yet known if these new states result in mobile electron-hole pair creation upon irradiation, but experiments are planned to answer this important question.« less

The influence of coordinated defects on inhomogeneous broadening in cubic lattices

NASA Astrophysics Data System (ADS)

Matheson, P. L.; Sullivan, Francis P.; Evenson, William E.

2016-12-01

The joint probability distribution function (JPDF) of electric field gradient (EFG) tensor components in cubic materials is dominated by coordinated pairings of defects in shells near probe nuclei. The contributions from these inner shell combinations and their surrounding structures contain the essential physics that determine the PAC-relevant quantities derived from them. The JPDF can be used to predict the nature of inhomogeneous broadening (IHB) in perturbed angular correlation (PAC) experiments by modeling the G 2 spectrum and finding expectation values for V zz and η. The ease with which this can be done depends upon the representation of the JPDF. Expanding on an earlier work by Czjzek et al. (Hyperfine Interact. 14, 189-194, 1983), Evenson et al. (Hyperfine Interact. 237, 119, 2016) provide a set of coordinates constructed from the EFG tensor invariants they named W 1 and W 2. Using this parameterization, the JPDF in cubic structures was constructed using a point charge model in which a single trapped defect (TD) is the nearest neighbor to a probe nucleus. Individual defects on nearby lattice sites pair with the TD to provide a locus of points in the W 1- W 2 plane around which an amorphous-like distribution of probability density grows. Interestingly, however, marginal, separable PDFs appear adequate to model IHB relevant cases. We present cases from simulations in cubic materials illustrating the importance of these near-shell coordinations.

Role of critical fluctuations in the formation of a skyrmion lattice in MnSi

NASA Astrophysics Data System (ADS)

Chubova, N. M.; Moskvin, E. V.; Dyad'kin, V. A.; Dewhurst, Ch.; Maleev, S. V.; Grigor'ev, S. V.

2017-11-01

The region in the H- T phase diagram near the critical temperature ( T c ) of the cubic helicoidal MnSi magnet is comprehensively studied by small-angle neutron diffraction. Magnetic field H is applied along the [111] axis. The experimental geometry is chosen to simultaneously observe the following three different magnetic states of the system: (a) critical fluctuations of a spin spiral with randomly orientated wavevector k f , (b) conical structure with k c ǁ H, and (c) hexagonal skyrmion lattice with k sk ⊥ H. Both states (conical structure, and skyrmion lattice) are shown to exist above critical temperature T c = 29 K against the background of the critical fluctuations of a spin spiral. The conical lattice is present up to the temperatures where fluctuation correlation length ξ becomes comparable with pitch of spiral d s . The skyrmion lattice is localized near T c and is related to the fluctuations of a spiral with correlation length ξ ≈ 2 d s , and the propagation vector is normal to the field ( k sk ⊥ H). These spiral fluctuations are assumed to be the defects that stabilize the skyrmion lattice and promote its formation.

Imaging nanoscale lattice variations by machine learning of x-ray diffraction microscopy data

DOE PAGES

Laanait, Nouamane; Zhang, Zhan; Schlepütz, Christian M.

2016-08-09

In this paper, we present a novel methodology based on machine learning to extract lattice variations in crystalline materials, at the nanoscale, from an x-ray Bragg diffraction-based imaging technique. By employing a full-field microscopy setup, we capture real space images of materials, with imaging contrast determined solely by the x-ray diffracted signal. The data sets that emanate from this imaging technique are a hybrid of real space information (image spatial support) and reciprocal lattice space information (image contrast), and are intrinsically multidimensional (5D). By a judicious application of established unsupervised machine learning techniques and multivariate analysis to this multidimensional datamore » cube, we show how to extract features that can be ascribed physical interpretations in terms of common structural distortions, such as lattice tilts and dislocation arrays. Finally, we demonstrate this 'big data' approach to x-ray diffraction microscopy by identifying structural defects present in an epitaxial ferroelectric thin-film of lead zirconate titanate.« less

Imaging nanoscale lattice variations by machine learning of x-ray diffraction microscopy data

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

Laanait, Nouamane; Zhang, Zhan; Schlepütz, Christian M.

In this paper, we present a novel methodology based on machine learning to extract lattice variations in crystalline materials, at the nanoscale, from an x-ray Bragg diffraction-based imaging technique. By employing a full-field microscopy setup, we capture real space images of materials, with imaging contrast determined solely by the x-ray diffracted signal. The data sets that emanate from this imaging technique are a hybrid of real space information (image spatial support) and reciprocal lattice space information (image contrast), and are intrinsically multidimensional (5D). By a judicious application of established unsupervised machine learning techniques and multivariate analysis to this multidimensional datamore » cube, we show how to extract features that can be ascribed physical interpretations in terms of common structural distortions, such as lattice tilts and dislocation arrays. Finally, we demonstrate this 'big data' approach to x-ray diffraction microscopy by identifying structural defects present in an epitaxial ferroelectric thin-film of lead zirconate titanate.« less

Phonons in quantum solids with defects. [lattice vacancies and interstitials in solid helium and metallic hydrogen

NASA Technical Reports Server (NTRS)

Jacobi, N.; Zmuidzinas, J. S.

1974-01-01

A formalism was developed for temperature-dependent, self-consistent phonons in quantum solids with defects. Lattice vacancies and interstitials in solid helium and metallic hydrogen, as well as electronic excitations in solid helium, were treated as defects that modify properties of these systems. The information to be gained from the modified phonon spectrum is discussed.

Betavoltaic Battery Conversion Efficiency Improvement Based on Interlayer Structures

NASA Astrophysics Data System (ADS)

Li, Da-Rang; Jiang, Lan; Yin, Jian-Hua; Tan, Yuan-Yuan; Lin, Nai

2012-07-01

Significant differences among the doping densities of PN junctions in semiconductors cause lattice mismatch and lattice defects that increase the recombination current of betavoltaic batteries. This extensively decreases the open circuit voltage and the short current, which results in low conversion efficiency. This study proposes P+PINN+-structure based betavoltaic batteries by adding an interlayer to typical PIN structures to improve conversion efficiency. Numerical simulations are conducted for the energy deposition of beta particles along the thickness direction in semiconductors. Based on this, 63Ni-radiation GaAs batteries with PIN and P+PINN+ structures are designed and fabricated to experimentally verify the proposed design. It turns out that the conversion efficiency of the betavoltaic battery with the proposed P+PINN+ structure is about 1.45 times higher than that with the traditional PIN structure.

Spatial structure favors cooperative behavior in the snowdrift game with multiple interactive dynamics

NASA Astrophysics Data System (ADS)

Su, Qi; Li, Aming; Wang, Long

2017-02-01

Spatial reciprocity is generally regarded as a positive rule facilitating the evolution of cooperation. However, a few recent studies show that, in the snowdrift game, spatial structure still could be detrimental to cooperation. Here we propose a model of multiple interactive dynamics, where each individual can cooperate and defect simultaneously against different neighbors. We realize individuals' multiple interactions simply by endowing them with strategies relevant to probabilities, and every one decides to cooperate or defect with a probability. With multiple interactive dynamics, the cooperation level in square lattices is higher than that in the well-mixed case for a wide range of cost-to-benefit ratio r, implying that spatial structure favors cooperative behavior in the snowdrift game. Moreover, in square lattices, the most favorable strategy follows a simple relation of r, which confers theoretically the average evolutionary frequency of cooperative behavior. We further extend our study to various homogeneous and heterogeneous networks, which demonstrates the robustness of our results. Here multiple interactive dynamics stabilizes the positive role of spatial structure on the evolution of cooperation and individuals' distinct reactions to different neighbors can be a new line in understanding the emergence of cooperation.

Three-dimensional periodic dielectric structures having photonic Dirac points

DOEpatents

Bravo-Abad, Jorge; Joannopoulos, John D.; Soljacic, Marin

2015-06-02

The dielectric, three-dimensional photonic materials disclosed herein feature Dirac-like dispersion in quasi-two-dimensional systems. Embodiments include a face-centered cubic (fcc) structure formed by alternating layers of dielectric rods and dielectric slabs patterned with holes on respective triangular lattices. This fcc structure also includes a defect layer, which may comprise either dielectric rods or a dielectric slab with patterned with holes. This defect layer introduces Dirac cone dispersion into the fcc structure's photonic band structure. Examples of these fcc structures enable enhancement of the spontaneous emission coupling efficiency (the .beta.-factor) over large areas, contrary to the conventional wisdom that the .beta.-factor degrades as the system's size increases. These results enable large-area, low-threshold lasers; single-photon sources; quantum information processing devices; and energy harvesting systems.

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.

Crystal pathologies in macromolecular crystallography.

PubMed

Dauter, Zbigniew; Jaskólski, Mariusz

Macromolecules, such as proteins or nucleic acids, form crystals with a large volume fraction of water, ~50% on average. Apart from typical physical defects and rather trivial poor quality problems, macromolecular crystals, as essentially any crystals, can also suffer from several kinds of pathologies, in which everything seems to be perfect, except that from the structural point of view the interpretation may be very difficult, sometimes even impossible. A frequent nuisance is pseudosymmetry, or non-crystallographic symmetry (NCS), which is particularly nasty when it has translational character. Lattice-translocation defects, also called order-disorder twinning (OD-twinning), occur when molecules are packed regularly in layers but the layers are stacked (without rotation) in two (or more) discrete modes, with a unique translocation vector. Crystal twinning arises when twin domains have different orientations, incompatible with the symmetry of the crystal structure. There are also crystals in which the periodic (lattice) order is broken or absent altogether. When the strict short-range translational order from one unit cell to the next is lost but the long-range order is restored by a periodic modulation, we have a modulated crystal structure. In quasicrystals (not observed for macromolecules yet), the periodic order (in 3D space) is lost completely and the diffraction pattern (which is still discrete) cannot be even indexed using three hkl indices. In addition, there are other physical defects and phenomena (such as high mosaicity, diffraction anisotropy, diffuse scattering, etc.) which make diffraction data processing and structure solution difficult or even impossible.

Prediction of electronic and optical properties of ZnAl2Te4 defect chalcopyrite semiconductor: an ab-initio study

NASA Astrophysics Data System (ADS)

Mayengbam, Rishikanta; Tripathy, S. K.; Pandey, B. P.

2018-03-01

In this paper, we have investigated the structural, electronic and optical properties of ZnAl2Te4 defect chalcopyrite semiconductor using generalized gradient approximation (GGA) within density functional theory (DFT). We have calculated the optimized lattice constants (a and c) and compared with the available experimental values. The optimized lattice constants have been used to calculate the energy band gap and found to be 1.57 eV. The partial density of states and total density of states have been discussed in detail. The frequency dependent dielectric constant and refractive index have been calculated and plotted in the energy range 0-13 eV. All the above parameters have been compared with the available experimental and theoretical values and found good agreement between them.

Theoretical study of optical properties of anti phase domains in GaP

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

Tea, E., E-mail: etea.contact@gmail.com; FOTON INSA-Rennes; Vidal, J.

III-V/Si heterostructures are currently investigated for silicon photonics and solar energy conversion. In particular, dilute nitride alloy GaAsPN grown on a GaP/Si platform exhibits lattice match with Si and an optimal band gap configuration for tandem solar cell devices. However, monolithic “coherent” growth of the GaP thin layer on Si suffers from the nucleation of extended structural defects, which can hamper device operation as well as the GaP/Si interface level and through their propagation inside the overall heterostructure. However, the effect of such structural defects on optical and transport properties is actually not well understood in details. In this letter,more » we investigate the anti phase domains defect (also called inversion domains) by means of ab initio calculations giving insights into the alteration of optical and transport properties of GaP due to the defective GaP/Si interface.« less

First-principles theory of doping in layered oxide electrode materials

NASA Astrophysics Data System (ADS)

Hoang, Khang

2017-12-01

Doping lithium-ion battery electrode materials Li M O2 (M = Co, Ni, Mn) with impurities has been shown to be an effective way to optimize their electrochemical properties. Here, we report a detailed first-principles study of layered oxides LiCoO2, LiNiO2, and LiMnO2 lightly doped with transition-metal (Fe, Co, Ni, Mn) and non-transition-metal (Mg, Al) impurities using hybrid-density-functional defect calculations. We find that the lattice site preference is dependent on both the dopant's charge and spin states, which are coupled strongly to the local lattice environment and can be affected by the presence of codopant(s), and the relative abundance of the host compound's constituting elements in the synthesis environment. On the basis of the structure and energetics of the impurities and their complexes with intrinsic point defects, we determine all possible low-energy impurity-related defect complexes, thus providing defect models for further analyses of the materials. From a materials modeling perspective, these lightly doped compounds also serve as model systems for understanding the more complex, mixed-metal, Li M O2 -based battery cathode materials.

Rhombohedral Super Hetero Epitaxy of Cubic SiGe on Trigonal c-plane Sapphire

NASA Technical Reports Server (NTRS)

Choi, Sang H.; Duzik, Adam J.

2017-01-01

New rhombohedral super-hetero-epitaxy technology was developed at NASA. This epitaxy technology enables the growth of unprecedented cubic-trigonal hybrid single crystal structures with lattice match on sapphire (Al2O3) substrates, hence with little strain and very few defects at the interface.

The Role of Hydrogen-Enhanced Strain-Induced Lattice Defects on Hydrogen Embrittlement Susceptibility of X80 Pipeline Steel

NASA Astrophysics Data System (ADS)

Hattori, M.; Suzuki, H.; Seko, Y.; Takai, K.

2017-08-01

Studies to date have not completely determined the factors influencing hydrogen embrittlement of ferrite/bainite X80 pipeline steel. Hydrogen embrittlement susceptibility was evaluated based on fracture strain in tensile testing. We conducted a thermal desorption analysis to measure the amount of tracer hydrogen corresponding to that of lattice defects. Hydrogen embrittlement susceptibility and the amount of tracer hydrogen significantly increased with decreasing crosshead speed. Additionally, a significant increase in the formation of hydrogen-enhanced strain-induced lattice defects was observed immediately before the final fracture. In contrast to hydrogen-free specimens, the fracture surface of the hydrogen-charged specimens exhibited shallower dimples without nuclei, such as secondary phase particles. These findings indicate that the presence of hydrogen enhanced the formation of lattice defects, particularly just prior to the occurrence of final fracture. This in turn enhanced the formation of shallower dimples, thereby potentially causing premature fracture of X80 pipeline steel at lower crosshead speeds.

Lattice Response Functions of Imperfect Crystals: Effects Due to a Local Change of Mass and Short-Range Interaction

NASA Astrophysics Data System (ADS)

Benedek, G.; Nardelli, G. F.

1967-03-01

Lattice response functions, such as the thermal conductivity and dielectric susceptibility of an imperfect crystal with rocksalt structure, are evaluated in terms of the irreducible T matrix accounting for the phonon scattering. It is shown that the effect of defects on thermal conductivity and dielectric susceptibility can be accounted for by expressions which have essentially the same structure. The T matrix for a defect which affects both the mass and the short-range interaction is analyzed according to the irreducible representations of the point group which pertains to the perturbation, and the resonance conditions for Γ1, Γ12, and Γ15 irreducible representations are considered in detail for any positive impurity in KBr crystals. Hardy's deformation-dipole (DD) model is employed for the description of the host-lattice dynamics. A comparison is made with simplified models, such as diatomic linear chains with nearest-neighbor interaction; it is shown that in polar crystals an effective-force constant has to be used in order to give a reliable description of the short-range interaction between the impurity and the host lattice. An attempt is made to define such effective force constants in the framework of the DD model. The numerical calculations concern positive monovalent impurities in KBr crystals. Γ1, Γ12, and Γ15 resonance frequencies are evaluated as a function of the change of mass and nearest-neighbor force constant. For KBr:Li+ and KBr:Ag+ we also evaluate the band shape of the absorption spectrum at infrared frequencies; good agreement is found between the theoretical prediction and the experimental data on KBr:Li+. It is shown that some structures actually observed in the spectrum are due to peaks in the projected density of states of the host lattice, and have nothing to do with resonance scattering. Good agreement is found between the impurity-host-lattice interaction as estimated from a priori calculations and as deduced by fitting the Γ15 resonance frequency to the experimental data. A simple explanation of the off-center position of small ions is also suggested. Finally, concentration and stress effects on the absorption coefficient are briefly discussed.

Enhanced Born charge and proximity to ferroelectricity in thallium halides

NASA Astrophysics Data System (ADS)

Du, Mao-Hua; Singh, David J.

2010-04-01

Electronic-structure and lattice-dynamics calculations on thallium halides show that the Born effective charges in these compounds are more than twice larger than the nominal ionic charges. This is a result of cross-band-gap hybridization between Tlp and halogen- p states. The large Born charges cause giant splitting between longitudinal and transverse-optic phonon modes, bringing the lattice close to ferroelectric instability. Our calculations indeed show that cubic TlBr develops ferroelectric instabilities upon lattice expansion starting at 2%. It is remarkable that the apparently ionic thallium halides with a simple cubic CsCl structure and large differences in electronegativity between cations and anions can be very close to ferroelectricity. This can lead to effective screening of defects and impurities that would otherwise be strong carrier traps and may therefore contribute to the relatively good carrier transport properties in TlBr radiation detectors.

Slow relaxation of cascade-induced defects in Fe

DOE PAGES

Béland, Laurent Karim; Osetsky, Yuri N.; Stoller, Roger E.; ...

2015-02-17

On-the-fly kinetic Monte Carlo (KMC) simulations are performed to investigate slow relaxation of non-equilibrium systems. Point defects induced by 25 keV cascades in α -Fe are shown to lead to a characteristic time-evolution, described by the replenish and relax mechanism. Then, we produce an atomistically-based assessment of models proposed to explain the slow structural relaxation by focusing on the aggregation of 50 vacancies and 25 self-interstital atoms (SIA) in 10-lattice-parameter α-Fe boxes, two processes that are closely related to cascade annealing and exhibit similar time signature. Four atomistic effects explain the timescales involved in the evolution: defect concentration heterogeneities, concentration-enhancedmore » mobility, cluster-size dependent bond energies and defect-induced pressure. In conclusion, these findings suggest that the two main classes of models to explain slow structural relaxation, the Eyring model and the Gibbs model, both play a role to limit the rate of relaxation of these simple point-defect systems.« less

Three-dimensional lattice matching of epitaxially embedded nanoparticles

NASA Astrophysics Data System (ADS)

May, Brelon J.; Anderson, Peter M.; Myers, Roberto C.

2017-02-01

For a given degree of in-plane lattice mismatch between a two-dimensional (2D) epitaxial layer and a substrate (ɛIP*), there is a critical thickness above which interfacial defects form to relax the elastic strain energy. Here, we extend the 2D lattice-matching conditions to three-dimensions in order to predict the critical size beyond which epitaxially encased nanoparticles, characterized by both ɛIP* and out-of-plane lattice mismatch (ɛOP*), relax by dislocation formation. The critical particle length (Lc) at which defect formation proceeds is determined by balancing the reduction in elastic energy associated with dislocation introduction with the corresponding increase in defect energy. Our results, which use a modified Eshelby inclusion technique for an embedded, arbitrarily-faceted nanoparticle, provide new insight to the nanoepitaxy of low dimensional structures, especially quantum dots and nanoprecipitates. By engineering ɛIP* and ɛOP* , the predicted Lc for nanoparticles can be increased to well beyond the case of encapsulation in a homogenous matrix. For the case of truncated pyramidal shaped InAs, Lc 10.8 nm when fully embedded in GaAs (ɛIP* = ɛOP* = - 0.072); 16.4 nm when the particle is grown on GaAs, but capped with InSb (ɛIP* = - 0.072 and ɛOP* =+0.065); and a maximum of 18.4 nm if capped with an alloy corresponding to ɛOP* =+0.037. The effect, which we term "3D Poisson-stabilization" provides a means to increase the epitaxial strain tolerance in epitaxial heterostructures by tailoring ɛOP*.

Guiding, bending, and splitting of coupled defect surface modes in a surface-wave photonic crystal

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

Gao, Zhen; Gao, Fei; Zhang, Baile, E-mail: blzhang@ntu.edu.sg

2016-01-25

We experimentally demonstrate a type of waveguiding mechanism for coupled surface-wave defect modes in a surface-wave photonic crystal. Unlike conventional spoof surface plasmon waveguides, waveguiding of coupled surface-wave defect modes is achieved through weak coupling between tightly localized defect cavities in an otherwise gapped surface-wave photonic crystal, as a classical wave analogue of tight-binding electronic wavefunctions in solid state lattices. Wave patterns associated with the high transmission of coupled defect surface modes are directly mapped with a near-field microwave scanning probe for various structures including a straight waveguide, a sharp corner, and a T-shaped splitter. These results may find usemore » in the design of integrated surface-wave devices with suppressed crosstalk.« less

Defects in paramagnetic Co-doped ZnO films studied by transmission electron microscopy

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

Kovacs, Andras; Ney, A.; Duchamp, Martial

2013-12-23

We have studied planar defects in epitaxial Co:ZnO dilute magnetic semiconductor thin films deposited on c-plane sapphire (Al2O3) and the Co:ZnO/Al2O3 interface structure at atomic resolution using aberration-corrected transmission electron microscopy (TEM) and electron energy-loss spectroscopy (EELS). Comparing Co:ZnO samples deposited by pulsed laser deposition and reactive magnetron sputtering, both exhibit extrinsic stacking faults, incoherent interface structures, and compositional variations within the first 3-4 Co:ZnO layers at the interface.. In addition, we have measured the local strain which reveals the lattice distortion around the stacking faults.

Defect-Induced Hedgehog Polarization States in Multiferroics

NASA Astrophysics Data System (ADS)

Li, Linze; Cheng, Xiaoxing; Jokisaari, Jacob R.; Gao, Peng; Britson, Jason; Adamo, Carolina; Heikes, Colin; Schlom, Darrell G.; Chen, Long-Qing; Pan, Xiaoqing

2018-03-01

Continuous developments in nanotechnology require new approaches to materials synthesis that can produce novel functional structures. Here, we show that nanoscale defects, such as nonstoichiometric nanoregions (NSNRs), can act as nano-building blocks for creating complex electrical polarization structures in the prototypical multiferroic BiFeO3 . An array of charged NSNRs are produced in BiFeO3 thin films by tuning the substrate temperature during film growth. Atomic-scale scanning transmission electron microscopy imaging reveals exotic polarization rotation patterns around these NSNRs. These polarization patterns resemble hedgehog or vortex topologies and can cause local changes in lattice symmetries leading to mixed-phase structures resembling the morphotropic phase boundary with high piezoelectricity. Phase-field simulations indicate that the observed polarization configurations are mainly induced by charged states at the NSNRs. Engineering defects thus may provide a new route for developing ferroelectric- or multiferroic-based nanodevices.

Defect-Induced Hedgehog Polarization States in Multiferroics.

PubMed

Li, Linze; Cheng, Xiaoxing; Jokisaari, Jacob R; Gao, Peng; Britson, Jason; Adamo, Carolina; Heikes, Colin; Schlom, Darrell G; Chen, Long-Qing; Pan, Xiaoqing

2018-03-30

Continuous developments in nanotechnology require new approaches to materials synthesis that can produce novel functional structures. Here, we show that nanoscale defects, such as nonstoichiometric nanoregions (NSNRs), can act as nano-building blocks for creating complex electrical polarization structures in the prototypical multiferroic BiFeO_{3}. An array of charged NSNRs are produced in BiFeO_{3} thin films by tuning the substrate temperature during film growth. Atomic-scale scanning transmission electron microscopy imaging reveals exotic polarization rotation patterns around these NSNRs. These polarization patterns resemble hedgehog or vortex topologies and can cause local changes in lattice symmetries leading to mixed-phase structures resembling the morphotropic phase boundary with high piezoelectricity. Phase-field simulations indicate that the observed polarization configurations are mainly induced by charged states at the NSNRs. Engineering defects thus may provide a new route for developing ferroelectric- or multiferroic-based nanodevices.

Atomic-scale structure and electronic properties of GaN/GaAs superlattices

NASA Astrophysics Data System (ADS)

Goldman, R. S.; Feenstra, R. M.; Briner, B. G.; O'Steen, M. L.; Hauenstein, R. J.

1996-12-01

We have investigated the atomic-scale structure and electronic properties of GaN/GaAs superlattices produced by nitridation of a molecular beam epitaxially grown GaAs surface. Using cross-sectional scanning tunneling microscopy (STM) and spectroscopy, we show that the nitrided layers are laterally inhomogeneous, consisting of groups of atomic-scale defects and larger clusters. Analysis of x-ray diffraction data in terms of fractional area of clusters (determined by STM), reveals a cluster lattice constant similar to bulk GaN. In addition, tunneling spectroscopy on the defects indicates a conduction band state associated with an acceptor level of NAs in GaAs. Therefore, we identify the clusters and defects as nearly pure GaN and NAs, respectively. Together, the results reveal phase segregation in these arsenide/nitride structures, in agreement with the large miscibility gap predicted for GaAsN.

Stress generated modifications of epitaxial ferroelectric SrTiO3 films on sapphire

NASA Astrophysics Data System (ADS)

Hollmann, E.; Schubert, J.; Kutzner, R.; Wördenweber, R.

2009-06-01

The effect of lattice-mismatch induced stress upon the crystallographic structure, strain, strain relaxation, and the generation of different types of defects in heteroepitaxially grown SrTiO3 films on CeO2 buffered sapphire is examined. Depending on the thickness of the SrTiO3 layer, characteristic changes in the structural perfection of the layers, their crystallographic orientation with respect to the substrate system, and their strain is observed. For thin films misfit dislocations partially compensate the stress in the SrTiO3 layer, whereas cracks develop in thicker SrTiO3 films. The cracks are orientated along two predominant crystallographic orientations of the sapphire. The structural modifications and the formation of misfit defects and cracks are explained in a model based on lattice misfit induced stress, on the one hand, and energy considerations taking into account the stress release due to crack formation and the energy necessary for the formation of new surfaces at the crack, on the other hand. The impact of lattice misfit is discussed in two steps, i.e., intrinsic and thermal induced misfits during heteroepitaxial film growth at a given temperature and the subsequent cooling of the sample, respectively. The comparison of the theoretical predictions and the experimental observations demonstrate that intrinsic mismatch and thermal mismatch have to be considered in order to explain strain dependent effects in complex heteroepitaxial layer systems such as induced ferroelectricity of SrTiO3 on sapphire.

Engineering topological defect patterns of Bose condensates in shaken optical lattices

NASA Astrophysics Data System (ADS)

Feng, Lei; Clark, Logan W.; Gaj, Anita; Chin, Cheng

2017-04-01

Topological defects emerge and play an essential role in the dynamics of systems undergoing continuous, symmetry-breaking phase transitions. Here, we study the topological defects (domain walls) which form when a Bose condensate in a shaken optical lattice undergoes a quantum phase transition and separates into domains of superfluid with finite momentum. Here, we experimentally demonstrate the ability to control the pattern of domain walls using a digital micromirror device. We further explore implementations of this technique to study dynamics near the phase transition and the evolution of topological defects.

Nanoscale structure in AgSbTe2 determined by diffuse elastic neutron scattering

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

Specht, Eliot D; Ma, Jie; Delaire, Olivier A

2015-01-01

Diffuse elastic neutron scattering measurements confirm that AgSbTe2 has a hierarchical structure, with defects on length scales from nanometers to microns. While scattering from mesoscale structure is consistent with previously-proposed structures in which Ag and Sb order on a NaCl lattice, more diffuse scattering from nanoscale structure suggests a structural rearrangement in which hexagonal layers form a combination of (ABC), (ABA), and (AAB) stacking sequences. The AgCrSe2 structure is the best-fitting model for the local atomic arrangements.

Feasibility of self-structured current accessed bubble devices in spacecraft recording systems

NASA Technical Reports Server (NTRS)

Nelson, G. L.; Krahn, D. R.; Dean, R. H.; Paul, M. C.; Lo, D. S.; Amundsen, D. L.; Stein, G. A.

1985-01-01

The self-structured, current aperture approach to magnetic bubble memory is described. Key results include: (1) demonstration that self-structured bubbles (a lattice of strongly interacting bubbles) will slip by one another in a storage loop at spacings of 2.5 bubble diameters, (2) the ability of self-structured bubbles to move past international fabrication defects (missing apertures) in the propagation conductors (defeat tolerance), and (3) moving bubbles at mobility limited speeds. Milled barriers in the epitaxial garnet are discussed for containment of the bubble lattice. Experimental work on input/output tracks, storage loops, gates, generators, and magneto-resistive detectors for a prototype device are discussed. Potential final device architectures are described with modeling of power consumption, data rates, and access times. Appendices compare the self-structured bubble memory from the device and system perspectives with other non-volatile memory technologies.

Lattice defects affecting moisture-induced embrittlement of Ni-based L1{sub 2} ordered intermetallics

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

Takasugi, T.; Hanada, S.

1997-12-31

Moisture-induced embrittlement of L1{sub 2} alloys (such as Ni{sub 3}(Si,Ti) and Ni{sub 3}Al) is observed by tensile test and SEM fractography. A variety of microstructures were prepared by selecting pre-deformation and heat treatment conditions. It is shown that tensile ductility and the associated fractography depend on structure as well as test atmosphere. Well-annealed specimens are susceptible to moisture-induced embrittlement while pre-deformed specimens are resistive to moisture-induced embrittlement. Also, this embrittlement is generally sensitive to the heat treatment scheme preceded by the pre-deformation. Results indicate that the embrittlement occurs when hydrogen is enriched on grain boundaries. On the other hand, themore » embrittlement can be suppressed when hydrogen is trapped at lattice defects such as dislocations and vacancies. These results are discussed in association with the kinetics of hydrogen in the pre-deformed microstructure.« less

How the initial level of visibility and limited resource affect the evolution of cooperation

NASA Astrophysics Data System (ADS)

Han, Dun; Li, Dandan; Sun, Mei

2016-06-01

This work sheds important light on how the initial level of visibility and limited resource might affect the evolution of the players’ strategies under different network structure. We perform the prisoner’s dilemma game in the lattice network and the scale-free network, the simulation results indicate that the average density of death in lattice network decreases with the increases of the initial proportion of visibility. However, the contrary phenomenon is observed in the scale-free network. Further results reflect that the individuals’ payoff in lattice network is significantly larger than the one in the scale-free network. In the lattice network, the visibility individuals could earn much more than the invisibility one. However, the difference is not apparent in the scale-free network. We also find that a high Successful-Defection-Payoff (SDB) and a rich natural environment have relatively larger deleterious cooperation effects. A high SDB is beneficial to raising the level of visibility in the heterogeneous network, however, that has adverse visibility consequences in homogeneous network. Our result reveals that players are more likely to cooperate voluntarily under homogeneous network structure.

On the relationship between topological and geometric defects.

PubMed

Griffin, Sinéad M; Spaldin, Nicola A

2017-08-31

The study of topology in solids is undergoing a renaissance following renewed interest in the properties of ferroic domain walls as well as recent discoveries regarding skyrmionic lattices. Each of these systems possess a property that is 'protected' in a symmetry sense, and is defined rigorously using a branch of mathematics known as topology. In this article we review the formal definition of topological defects as they are classified in terms of homotopy theory, and discuss the precise symmetry-breaking conditions that lead to their formation. We distinguish topological defects from defects that arise from the details of the stacking or structure of the material but are not protected by symmetry, and we propose the term 'geometric defects' to describe the latter. We provide simple material examples of both topological and geometric defect types, and discuss the implications of the classification on the resulting material properties.

Molecular dynamic simulation study of plasma etching L10 FePt media in embedded mask patterning (EMP) process

NASA Astrophysics Data System (ADS)

Zhu, Jianxin; Quarterman, P.; Wang, Jian-Ping

2017-05-01

Plasma etching process of single-crystal L10-FePt media [H. Wang et al., Appl. Phys. Lett. 102(5) (2013)] is studied using molecular dynamic simulation. Embedded-Atom Method [M. S. Daw and M. I. Baskes, Phy. Rev. B 29, 6443 (1984); X. W. Zhou, R. A. Johnson and H. N. G. Wadley, Phy. Rev. B 69, 144113 (2004)] is used to calculate the interatomic potential within atoms in FePt alloy, and ZBL potential [J.F. Ziegler, J. P. Biersack and U. Littmark, "The Stopping and Range of Ions in Matter," Volume 1, Pergamon,1985] in comparison with conventional Lennard-Jones "12-6" potential is applied to interactions between etching gas ions and metal atoms. It is shown the post-etch structure defects can include amorphized surface layer and lattice interstitial point defects that caused by etchant ions passed through the surface layer. We show that the amorphized or damaged FePt lattice surface layer (or "magnetic dead-layer") thickness after etching increases with ion energy for Ar ion impacts, but significantly small for He ions at up to 250eV ion energy. However, we showed that He sputtering creates more interstitial defects at lower energy levels and defects are deeper below the surface compared to Ar sputtering. We also calculate the interstitial defect level and depth as dependence on ion energy for both Ar and He ions. Media magnetic property loss due to these defects is also discussed.

Nonlinearity-dependent asymmetric transmission in a sawtooth photonic lattice with defects

NASA Astrophysics Data System (ADS)

Ji, Kaiwen; Qi, Xinyuan; Li, Shasha; Han, Kun; Wen, Zengrun; Zhang, Guoquan; Bai, Jintao

2018-04-01

We study both theoretically and numerically the asymetric transmission of a Gaussian beam in a two-dimensional nonlinear sawtooth lattice with two defects. The results show that quasi-total reflection, asymmetric propagation and asymmetric reflection can all be achieved in such a system by adjusting the input intensity, the magnitude of defects and the number of nonlinear waveguides. This study may provide a new way to realize an optical switch and optical diode.

Determination of atomic vacancies in InAs/GaSb strained-layer superlattices by atomic strain

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

Kim, Honggyu; Meng, Yifei; Kwon, Ji-Hwan

Determining vacancy in complex crystals or nanostructures represents an outstanding crystallographic problem that has a large impact on technology, especially for semiconductors, where vacancies introduce defect levels and modify the electronic structure. However, vacancy is hard to locate and its structure is difficult to probe experimentally. Reported here are atomic vacancies in the InAs/GaSb strained-layer superlattice (SLS) determined by atomic-resolution strain mapping at picometre precision. It is shown that cation and anion vacancies in the InAs/GaSb SLS give rise to local lattice relaxations, especially the nearest atoms, which can be detected using a statistical method and confirmed by simulation. Themore » ability to map vacancy defect-induced strain and identify its location represents significant progress in the study of vacancy defects in compound semiconductors.« less

Determination of atomic vacancies in InAs/GaSb strained-layer superlattices by atomic strain

DOE PAGES

Kim, Honggyu; Meng, Yifei; Kwon, Ji-Hwan; ...

2018-01-01

Determining vacancy in complex crystals or nanostructures represents an outstanding crystallographic problem that has a large impact on technology, especially for semiconductors, where vacancies introduce defect levels and modify the electronic structure. However, vacancy is hard to locate and its structure is difficult to probe experimentally. Reported here are atomic vacancies in the InAs/GaSb strained-layer superlattice (SLS) determined by atomic-resolution strain mapping at picometre precision. It is shown that cation and anion vacancies in the InAs/GaSb SLS give rise to local lattice relaxations, especially the nearest atoms, which can be detected using a statistical method and confirmed by simulation. Themore » ability to map vacancy defect-induced strain and identify its location represents significant progress in the study of vacancy defects in compound semiconductors.« less

Lipid-bilayer-assisted two-dimensional self-assembly of DNA origami nanostructures

NASA Astrophysics Data System (ADS)

Suzuki, Yuki; Endo, Masayuki; Sugiyama, Hiroshi

2015-08-01

Self-assembly is a ubiquitous approach to the design and fabrication of novel supermolecular architectures. Here we report a strategy termed `lipid-bilayer-assisted self-assembly' that is used to assemble DNA origami nanostructures into two-dimensional lattices. DNA origami structures are electrostatically adsorbed onto a mica-supported zwitterionic lipid bilayer in the presence of divalent cations. We demonstrate that the bilayer-adsorbed origami units are mobile on the surface and self-assembled into large micrometre-sized lattices in their lateral dimensions. Using high-speed atomic force microscopy imaging, a variety of dynamic processes involved in the formation of the lattice, such as fusion, reorganization and defect filling, are successfully visualized. The surface modifiability of the assembled lattice is also demonstrated by in situ decoration with streptavidin molecules. Our approach provides a new strategy for preparing versatile scaffolds for nanofabrication and paves the way for organizing functional nanodevices in a micrometer space.

Lipid-bilayer-assisted two-dimensional self-assembly of DNA origami nanostructures

PubMed Central

Endo, Masayuki; Sugiyama, Hiroshi

2015-01-01

Self-assembly is a ubiquitous approach to the design and fabrication of novel supermolecular architectures. Here we report a strategy termed ‘lipid-bilayer-assisted self-assembly' that is used to assemble DNA origami nanostructures into two-dimensional lattices. DNA origami structures are electrostatically adsorbed onto a mica-supported zwitterionic lipid bilayer in the presence of divalent cations. We demonstrate that the bilayer-adsorbed origami units are mobile on the surface and self-assembled into large micrometre-sized lattices in their lateral dimensions. Using high-speed atomic force microscopy imaging, a variety of dynamic processes involved in the formation of the lattice, such as fusion, reorganization and defect filling, are successfully visualized. The surface modifiability of the assembled lattice is also demonstrated by in situ decoration with streptavidin molecules. Our approach provides a new strategy for preparing versatile scaffolds for nanofabrication and paves the way for organizing functional nanodevices in a micrometer space. PMID:26310995

Electronegative Guests in CoSb 3

DOE PAGES

Duan, Bo; Yang, Jiong; Salvador, James R.; ...

2016-04-19

Introducing guests into a host framework to form a so called inclusion compound can be used to design materials with new and fascinating functionalities. The vast majority of inclusion compounds have electropositive guests with neutral or negatively charged frameworks. Here, we show a series of electronegative guest filled skutterudites with inverse polarity. The strong covalent guest-host interactions observed for the electronegative group VIA guests, i.e., S and Se, feature a unique localized cluster vibration which significantly influences the lattice dynamics, together with the point-defect scattering caused by element substitutions, resulting in very low lattice thermal conductivity values. The findings ofmore » electronegative guests provide a new perspective for guest-filling in skutterudites, and the covalent filler/lattice interactions lead to an unusual lattice dynamics phenomenon which can be used for designing high-efficiency thermoelectric materials and novel functional inclusion compounds with open structures.« less

Size-dependent structural transformations of hematite nanoparticles. 1. Phase transition.

PubMed

Chernyshova, I V; Hochella, M F; Madden, A S

2007-04-14

Using Fourier Transform InfraRed (FTIR) spectroscopy, Raman spectroscopy, X-ray diffraction (XRD), and Transmission Electron Microscopy (TEM), we characterize the structure and/or morphology of hematite (alpha-Fe(2)O(3)) particles with sizes of 7, 18, 39 and 120 nm. It is found that these nanoparticles possess maghemite (gamma-Fe(2)O(3))-like defects in the near surface regions, to which a vibrational mode at 690 cm(-1), active both in FTIR and Raman spectra, is assigned. The fraction of the maghemite-like defects and the net lattice disorder are inversely related to the particle size. However, the effect is opposite for nanoparticles grown by sintering of smaller hematite precursors under conditions when the formation of a uniform hematite-like structure throughout the aggregate is restricted by kinetic issues. This means that not only particle size but also the growth kinetics determines the structure of the nanoparticles. The observed structural changes are interpreted as size-induced alpha-Fe(2)O(3)<-->gamma-Fe(2)O(3) phase transitions. We develop a general model that considers spinel defects and absorbed/adsorbed species (in our case, hydroxyls) as dominant controls on structural changes with particle size in hematite nanoparticles, including solid-state phase transitions. These changes are represented by trajectories in a phase diagram built in three phase coordinates-concentrations of spinel defects, absorbed impurities, and adsorbed species. The critical size for the onset of the alpha-->gamma phase transition depends on the particle environment, and for the dry particles used in this study is about 40 nm. The model supports the existence of intermediate phases (protohematite and hydrohematite) during dehydration of goethite. We also demonstrate that the hematite structure is significantly less defective when the nanoparticles are immersed in water or KBr matrix, which is explained by the effects of the electrochemical double layer and increased rigidity of the particle environment. Finally, we revise the problem of applicability of IR spectroscopy to the lattice vibrations of hematite nanoparticles, demonstrating that structural comparison of different samples is much more reliable if it is based on the E(u) band at about 460 cm(-1) and the spinel band at 690 cm(-1), instead of the A(2u)/E(u) band at about 550 cm(-1) used in previous work. The new methodology is applied to analysis of the reported IR spectra of Martian hematite.

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.

Diamond structure recovery during ion irradiation at elevated temperatures

NASA Astrophysics Data System (ADS)

Deslandes, Alec; Guenette, Mathew C.; Belay, Kidane; Elliman, Robert G.; Karatchevtseva, Inna; Thomsen, Lars; Riley, Daniel P.; Lumpkin, Gregory R.

2015-12-01

CVD diamond is irradiated by 5 MeV carbon ions, with each sample held at a different temperature (300-873 K) during irradiations. The defect structures resulting from the irradiations are evident as vacancy, interstitial and amorphous carbon signals in Raman spectra. The observed variation of the full width at half maximum (FWHM) and peak position of the diamond peak suggests that disorder in the diamond lattice is reduced for high temperature irradiations. The dumbbell interstitial signal is reduced for irradiations at 873 K, which suggests this defect is unstable at these temperatures and that interstitials have migrated to crystal surfaces. Near edge X-ray absorption fine structure (NEXAFS) spectroscopy results indicate that damage to the diamond structure at the surface has occurred for room temperature irradiations, however, this structure is at least partially recovered for irradiations performed at 473 K and above. The results suggest that, in a high temperature irradiation environment such as a nuclear fusion device, in situ annealing of radiation-created defects can maintain the diamond structure and prolong the lifetime of diamond components.

Optimization of the defects and the nonradiative lifetime of GaAs/AlGaAs double heterostructures

NASA Astrophysics Data System (ADS)

Cevher, Z.; Folkes, P. A.; Hier, H. S.; VanMil, B. L.; Connelly, B. C.; Beck, W. A.; Ren, Y. H.

2018-04-01

We used Raman scattering and time-resolved photoluminescence spectroscopy to investigate the molecular-beam-epitaxy (MBE) growth parameters that optimize the structural defects and therefore the internal radiative quantum efficiency of MBE-grown GaAs/AlGaAs double heterostructures (DH). The DH structures were grown at two different temperatures and three different As/Ga flux ratios to determine the conditions for an optimized structure with the longest nonradiative minority carrier lifetime. Raman scattering measurements show an improvement in the lattice disorder in the AlGaAs and GaAs layers as the As/Ga flux ratio is reduced from 40 to 15 and as the growth temperature is increased from 550 to 595 °C. The optimized structure is obtained with the As/Ga flux ratio equal to 15 and the substrate temperature 595 °C. This is consistent with the fact that the optimized structure has the longest minority carrier lifetime. Moreover, our Raman studies reveal that incorporation of a distributed Bragg reflector layer between the substrate and DH structures significantly reduces the defect density in the subsequent epitaxial layers.

Thickness dependent properties of CMR Manganite thin films on lattice mismatched substrates: Distinguishing Strain and Interface Effects

NASA Astrophysics Data System (ADS)

Davidson, Anthony, III; Kolagani, Rajeswari; Bacharova, Ellisaveta; Yong, Grace; Smolyaninova, Vera; Schaefer, David; Mundle, Rajeh

2007-03-01

Epitaxial thin films of CMR manganite materials have been known to show thickness dependent electrical and magnetic properties on lattice mismatched substrates. Below a critical thickness, insulator-metal transition is suppressed. These effects have been largely attributed to the role of bi-axial lattice mismatch strain. Our recent results of epitaxial thin films of La0.67Ca0.33MnO3 (LCMO) on two substrates with varying degrees of compressive lattice mismatch indicate that, in addition to the effect of lattice mismatch strain, the thickness dependence of the properties are influenced by other factors possibly related to the nature of the film substrate interface and defects such as twin boundaries. We have compared the properties of LCMO films on (100) oriented LaAlO3 and (001) oriented NdCaAlO4 both of which induce compressive bi-axial strain. Interestingly, the suppression of the insulator-metal transition is less in films on NCAO which has a larger lattice mismatch. We will present results correlating the electrical and magneto transport properties with the structure and morphology of the films.

Local electrical properties of n-AlInAs/i-GaInAs electron channel structures characterized by the probe-electron-beam-induced current technique.

PubMed

Watanabe, Kentaro; Nokuo, Takeshi; Chen, Jun; Sekiguchi, Takashi

2014-04-01

We developed a probe-electron-beam-induced current (probe-EBIC) technique to investigate the electrical properties of n-Al(0.48)In(0.52)As/i-Ga(0.30)In(0.70)As electron channel structures for a high-electron-mobility transistor, grown on a lattice-matched InP substrate and lattice-mismatched GaAs (001) and Si (001) substrates. EBIC imaging of planar surfaces at low magnifications revealed misfit dislocations originating from the AlInAs-graded buffer layer. The cross-sections of GaInAs channel structures on an InP substrate were studied by high-magnification EBIC imaging as well as cathodoluminescence (CL) spectroscopy. EBIC imaging showed that the structure is nearly defect-free and the carrier depletion zone extends from the channel toward the i-AlInAs buffer layer.

Data mining graphene: Correlative analysis of structure and electronic degrees of freedom in graphenic monolayers with defects

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

Ziatdinov, Maxim A.; Fujii, Shintaro; Kiguchi, Manabu

The link between changes in the material crystal structure and its mechanical, electronic, magnetic, and optical functionalities known as the structure-property relationship is the cornerstone of the contemporary materials science research. The recent advances in scanning transmission electron and scanning probe microscopies (STEM and SPM) have opened an unprecedented path towards examining the materials structure property relationships on the single-impurity and atomic-configuration levels. Lacking, however, are the statistics-based approaches for cross-correlation of structure and property variables obtained in different information channels of the STEM and SPM experiments. Here we have designed an approach based on a combination of sliding windowmore » Fast Fourier Transform, Pearson correlation matrix, linear and kernel canonical correlation, to study a relationship between lattice distortions and electron scattering from the SPM data on graphene with defects. Our analysis revealed that the strength of coupling to strain is altered between different scattering channels which can explain coexistence of several quasiparticle interference patterns in the nanoscale regions of interest. In addition, the application of the kernel functions allowed us extracting a non-linear component of the relationship between the lattice strain and scattering intensity in graphene. Lastly, the outlined approach can be further utilized to analyzing correlations in various multi-modal imaging techniques where the information of interest is spatially distributed and has usually a complex multidimensional nature.« less

Data mining graphene: Correlative analysis of structure and electronic degrees of freedom in graphenic monolayers with defects

DOE PAGES

Ziatdinov, Maxim A.; Fujii, Shintaro; Kiguchi, Manabu; ...

2016-11-09

The link between changes in the material crystal structure and its mechanical, electronic, magnetic, and optical functionalities known as the structure-property relationship is the cornerstone of the contemporary materials science research. The recent advances in scanning transmission electron and scanning probe microscopies (STEM and SPM) have opened an unprecedented path towards examining the materials structure property relationships on the single-impurity and atomic-configuration levels. Lacking, however, are the statistics-based approaches for cross-correlation of structure and property variables obtained in different information channels of the STEM and SPM experiments. Here we have designed an approach based on a combination of sliding windowmore » Fast Fourier Transform, Pearson correlation matrix, linear and kernel canonical correlation, to study a relationship between lattice distortions and electron scattering from the SPM data on graphene with defects. Our analysis revealed that the strength of coupling to strain is altered between different scattering channels which can explain coexistence of several quasiparticle interference patterns in the nanoscale regions of interest. In addition, the application of the kernel functions allowed us extracting a non-linear component of the relationship between the lattice strain and scattering intensity in graphene. Lastly, the outlined approach can be further utilized to analyzing correlations in various multi-modal imaging techniques where the information of interest is spatially distributed and has usually a complex multidimensional nature.« less

Ion channeling study of defects in compound crystals using Monte Carlo simulations

NASA Astrophysics Data System (ADS)

Turos, A.; Jozwik, P.; Nowicki, L.; Sathish, N.

2014-08-01

Ion channeling is a well-established technique for determination of structural properties of crystalline materials. Defect depth profiles have been usually determined basing on the two-beam model developed by Bøgh (1968) [1]. As long as the main research interest was focused on single element crystals it was considered as sufficiently accurate. New challenge emerged with growing technological importance of compound single crystals and epitaxial heterostructures. Overlap of partial spectra due to different sublattices and formation of complicated defect structures makes the two beam method hardly applicable. The solution is provided by Monte Carlo computer simulations. Our paper reviews principal aspects of this approach and the recent developments in the McChasy simulation code. The latter made it possible to distinguish between randomly displaced atoms (RDA) and extended defects (dislocations, loops, etc.). Hence, complex defect structures can be characterized by the relative content of these two components. The next refinement of the code consists of detailed parameterization of dislocations and dislocation loops. Defect profiles for variety of compound crystals (GaN, ZnO, SrTiO3) have been measured and evaluated using the McChasy code. Damage accumulation curves for RDA and extended defects revealed non monotonous defect buildup with some characteristic steps. Transition to each stage is governed by the different driving force. As shown by the complementary high resolution XRD measurements lattice strain plays here the crucial role and can be correlated with the concentration of extended defects.

Influence of chemical disorder on energy dissipation and defect evolution in advanced alloys

DOE PAGES

Zhang, Yanwen; Jin, Ke; Xue, Haizhou; ...

2016-08-01

We report that historically, alloy development with better radiation performance has been focused on traditional alloys with one or two principal element(s) and minor alloying elements, where enhanced radiation resistance depends on microstructural or nanoscale features to mitigate displacement damage. In sharp contrast to traditional alloys, recent advances of single-phase concentrated solid solution alloys (SP-CSAs) have opened up new frontiers in materials research. In these alloys, a random arrangement of multiple elemental species on a crystalline lattice results in disordered local chemical environments and unique site-to-site lattice distortions. Based on closely integrated computational and experimental studies using a novel setmore » of SP-CSAs in a face-centered cubic structure, we have explicitly demonstrated that increasing chemical disorder can lead to a substantial reduction in electron mean free paths, as well as electrical and thermal conductivity, which results in slower heat dissipation in SP-CSAs. The chemical disorder also has a significant impact on defect evolution under ion irradiation. Considerable improvement in radiation resistance is observed with increasing chemical disorder at electronic and atomic levels. Finally, the insights into defect dynamics may provide a basis for understanding elemental effects on evolution of radiation damage in irradiated materials and may inspire new design principles of radiation-tolerant structural alloys for advanced energy systems.« less

Evaluation of crystallographic strain, rotation and defects in functional oxides by the moiré effect in scanning transmission electron microscopy.

PubMed

Naden, A B; O'Shea, K J; MacLaren, D A

2018-04-20

Moiré patterns in scanning transmission electron microscopy (STEM) images of epitaxial perovskite oxides are used to assess strain and defect densities over fields of view extending over several hundred nanometers. The patterns arise from the geometric overlap of the rastered STEM electron beam and the samples' crystal periodicities and we explore the emergence and application of these moiré fringes for rapid strain analysis. Using the epitaxial functional oxide perovskites BiFeO 3 and Pr 1-x Ca x MnO 3 , we discuss the impact of large degrees of strain on the quantification of STEM moiré patterns, identify defects in the fringe patterns and quantify strain and lattice rotation. Such a wide-area analysis of crystallographic strain and defects is crucial for developing structure-function relations of functional oxides and we find the STEM moiré technique to be an attractive means of structural assessment that can be readily applied to low dose studies of damage sensitive crystalline materials.

Evaluation of crystallographic strain, rotation and defects in functional oxides by the moiré effect in scanning transmission electron microscopy

NASA Astrophysics Data System (ADS)

Naden, A. B.; O'Shea, K. J.; MacLaren, D. A.

2018-04-01

Moiré patterns in scanning transmission electron microscopy (STEM) images of epitaxial perovskite oxides are used to assess strain and defect densities over fields of view extending over several hundred nanometers. The patterns arise from the geometric overlap of the rastered STEM electron beam and the samples’ crystal periodicities and we explore the emergence and application of these moiré fringes for rapid strain analysis. Using the epitaxial functional oxide perovskites BiFeO3 and Pr1-x Ca x MnO3, we discuss the impact of large degrees of strain on the quantification of STEM moiré patterns, identify defects in the fringe patterns and quantify strain and lattice rotation. Such a wide-area analysis of crystallographic strain and defects is crucial for developing structure-function relations of functional oxides and we find the STEM moiré technique to be an attractive means of structural assessment that can be readily applied to low dose studies of damage sensitive crystalline materials.

Femtosecond pulsed laser micromachining of single crystalline 3C SiC structures based on a laser-induced defect-activation process

NASA Astrophysics Data System (ADS)

Dong, Yuanyuan; Zorman, Christian; Molian, Pal

2003-09-01

A femtosecond pulsed Ti:sapphire laser with a pulse width of 120 fs, a wavelength of 800 nm and a repetition rate of 1 kHz was employed for direct write patterning of single crystalline 3C-SiC thin films deposited on Si substrates. The ablation mechanism of SiC was investigated as a function of pulse energy. At high pulse energies (>1 µJ), ablation occurred via thermally dominated processes such as melting, boiling and vaporizing of single crystalline SiC. At low pulse energies, the ablation mechanism involved a defect-activation process that included the accumulation of defects, formation of nano-particles and vaporization of crystal boundaries, which contributed to well-defined and debris-free patterns in 3C-SiC thin films. The interactions between femtosecond laser pulses and the intrinsic lattice defects in epitaxially grown 3C-SiC films led to the generation of nano-particles. Micromechanical structures such as micromotor rotors and lateral resonators were patterned into 3C-SiC films using the defect-activation ablation mechanism.

Ultraviolet Laser Lithography of Titania Photonic Crystals for Terahertz-Wave Modulation.

PubMed

Kirihara, Soshu; Nonaka, Koki; Kisanuki, Shoichiro; Nozaki, Hirotoshi; Sakaguchi, Keito

2018-05-18

Three-dimensional (3D) microphotonic crystals with a diamond structure composed of titania microlattices were fabricated using ultraviolet laser lithography, and the bandgap properties in the terahertz (THz) electromagnetic-wave frequency region were investigated. An acrylic resin paste with titania fine particle dispersions was used as the raw material for additive manufacturing. By scanning a spread paste surface with an ultraviolet laser beam, two-dimensional solid patterns were dewaxed and sintered. Subsequently, 3D structures with a relative density of 97% were created via layer lamination and joining. A titania diamond lattice with a lattice constant density of 240 µm was obtained. The properties of the electromagnetic wave were measured using a THz time-domain spectrometer. In the transmission spectra for the Γ-X direction, a forbidden band was observed from 0.26 THz to 0.44 THz. The frequency range of the bandgap agreed well with calculated results obtained using the plane⁻wave expansion method. Additionally, results of a simulation via transmission-line modeling indicated that a localized mode can be obtained by introducing a plane defect between twinned diamond lattice structures.

Deformation Mechanisms of Gum Metals Under Nanoindentation

NASA Astrophysics Data System (ADS)

Sankaran, Rohini Priya

Gum Metal is a set of multi-component beta-Ti alloys designed and developed by Toyota Central R&D Labs in 2003 to have a nearly zero shear modulus in the direction. After significant amounts of cold-work (>90%), these alloys were found to have yield strengths at a significant fraction of the predicted ideal strengths and exhibited very little work hardening. It has been speculated that this mechanical behavior may be realized through an ideal shear mechanism as opposed to conventional plastic deformation mechanisms, such as slip, and that such a mechanism may be realized through a defect structure termed "nanodisturbance". It is furthermore theorized that for near ideal strength to be attained, dislocations need to be pinned at sufficiently high stresses. It is the search for these defects and pinning points that motivates the present study. However, the mechanism of plastic deformation and the true origin of specific defect structures unique to gum metals is still controversial, mainly due to the complexity of the beta-Ti alloy system and the heavily distorted lattice exhibited in cold worked gum metals, rendering interpretation of images difficult. Accordingly, the first aim of this study is to clarify the starting as-received microstructures of gum metal alloys through conventional transmission electron microscopy (TEM) and aberration-corrected high resolution scanning transmission electron microscopy with high-angle annular dark field detector (HAADF-HRSTEM) imaging. To elucidate the effects of beta-stability and starting microstructure on the deformation behavior of gum metals and thus to provide adequate context for potentially novel deformation structures, we investigate three alloy conditions: gum metal that has undergone solution heat treatment (STGM), gum metal that has been heavily cold worked (CWGM), and a solution treated alloy of nominal gum metal composition, but leaner in beta-stabilizing content (ST Ref-1). In order to directly relate observed defect structures to applied loading, we perform ex-situ nanoindentation. Nanoindentation is a convenient method as the plastic deformation is localized and probes a nominally defect free volume of the material. We subsequently characterize the defect structures in these alloys with both conventional TEM and advanced techniques such as HAADF HRSTEM and nanoprobe diffraction. These advanced techniques allow for a more thorough understanding of the observed deformation features. The main findings from this investigation are as follows. As expected we observe that a non-equilibrium phase, o, is present in the leaner beta-stabilized alloy, ST Ref-1. We do not find any direct evidence of secondary phases in STGM, and we find the beta phase in CWGM, along with lath microstructure with subgrain structure consisting of dislocation cell networks. Upon nanoindentation, we find twinning accompanied by beta nucleation on the twin boundary in ST Ref-1 samples. This result is consistent with previous findings and is reasonable considering the alloy is unstable with respect to beta transformation. We find deformation nanotwinning in cold worked gum metals under nanoindentation, which is initially surprising. We argue that when viewed as a nanocrystalline material, such a deformation mechanism is consistent with previous work, and furthermore, a deformation nanotwinned structure does not preclude an ideal shear mechanism from operating in the alloy. Lastly, we observe continuous lattice rotations in STGM under nanoindentation via nanoprobe diffraction. With this technique, for the first time we can demonstrate that the lattice rotations are truly continuous at the nanoscale. We can quantify this lattice rotation, and find that even though the rotation is large, it may be mediated by a reasonable geometrically necessary dislocation density, and note that similar rotations are typically observed in other materials under nanoindentation. HRSTEM and conventional TEM data confirm the presence of dislocations in regions that have sustained large lattice rotations. Finally, we report on the nature of indirectly observed "pinning points" in STGM under nanoindentation that was reported in a previous study. We find through ADF/HAADF STEM that the "pinning points" which cause dislocation bowing in STGM under nanoindentation are actually other dislocations with the line direction normal to the TEM foil, and, in support of this finding, we also observe other in-plane dislocation-dislocation interactions that is responsible for resultant bowing. We observe no direct evidence of any secondary phases, twinning, or nanodisturbances in the STGM case, and the majority of deformation features can be explained by conventional slip mechanism. However, it remains a possibility that an ideal shear mechanism may be accompanying conventional slip in STGMs that may account for the truly continuous nature of the lattice rotations.

Pass-Band Characteristics of an L-Shaped Waveguide in a Diamond Structure Photonic Crystal

NASA Astrophysics Data System (ADS)

Chen, Shibin; Ma, Jingcun; Yao, Yunshi; Liu, Xin; Lin, Ping

2018-06-01

The conduction characteristics of a L-shaped waveguide in a diamond structure photonic crystal is investigated in this paper. The waveguides were fabricated with titanium dioxide ceramic via 3-D printing and sintering. The effects of the position and size of line defects on the transmission characteristics are first simulated using a finite-difference time-domain method. The simulated results show that, when the length of the rectangular defect equals the lattice constant, multiple extended modes are generated. When the centers of the single unit cell of the diamond structure and the line defect waveguide coincide, higher transmission efficiency in the line defect can be achieved. In addition, the corner of the L-shaped waveguide was optimized to reduce reflection loss at the turning point using the arc transition of the large diameter. Our experimental results indicate that L-shaped waveguides with an optimized photonic band gap structure and high-K materials can produce a pass-band between 13.8 GHz and 14.4 GHz and increase transmission efficiency. The computed results agree with the experimental results. Our results may help the integration of microwave devices in the future and possibly enable new applications of photonic crystals.

Defect Clustering and Nano-Phase Structure Characterization of Multi-Component Rare Earth Oxide Doped Zirconia-Yttria Thermal Barrier Coatings

NASA Technical Reports Server (NTRS)

Zhu, Dongming; Chen, Yuan L.; Miller, Robert A.

2003-01-01

Advanced oxide thermal barrier coatings have been developed by incorporating multi-component rare earth oxide dopants into zirconia-yttria to effectively promote the creation of the thermodynamically stable, immobile oxide defect clusters and/or nano-scale phases within the coating systems. The presence of these nano-sized defect clusters has found to significantly reduce the coating intrinsic thermal conductivity, improve sintering resistance, and maintain long-term high temperature stability. In this paper, the defect clusters and nano-structured phases, which were created by the addition of multi-component rare earth dopants to the plasma-sprayed and electron-beam physical vapor deposited thermal barrier coatings, were characterized by high-resolution transmission electron microscopy (TEM). The defect cluster size, distribution, crystallographic and compositional information were investigated using high-resolution TEM lattice imaging, selected area diffraction (SAD), electron energy-loss spectroscopy (EELS) and energy dispersive spectroscopy (EDS) analysis techniques. The results showed that substantial defect clusters were formed in the advanced multi-component rare earth oxide doped zirconia- yttria systems. The size of the oxide defect clusters and the cluster dopant segregation was typically ranging from 5 to 50 nm. These multi-component dopant induced defect clusters are an important factor for the coating long-term high temperature stability and excellent performance.

Defect Clustering and Nano-Phase Structure Characterization of Multi-Component Rare Earth Oxide Doped Zirconia-Yttria Thermal Barrier Coatings

NASA Technical Reports Server (NTRS)

Zhu, Dongming; Chen, Yuan L.; Miller, Robert A.

1990-01-01

Advanced oxide thermal barrier coatings have been developed by incorporating multi- component rare earth oxide dopants into zirconia-yttria to effectively promote the creation of the thermodynamically stable, immobile oxide defect clusters and/or nano-scale phases within the coating systems. The presence of these nano-sized defect clusters has found to significantly reduce the coating intrinsic thermal conductivity, improve sintering resistance, and maintain long-term high temperature stability. In this paper, the defect clusters and nano-structured phases, which were created by the addition of multi-component rare earth dopants to the plasma- sprayed and electron-beam physical vapor deposited thermal barrier coatings, were characterized by high-resolution transmission electron microscopy (TEM). The defect cluster size, distribution, crystallographic and compositional information were investigated using high-resolution TEM lattice imaging, selected area diffraction (SAD), and energy dispersive spectroscopy (EDS) analysis techniques. The results showed that substantial defect clusters were formed in the advanced multi-component rare earth oxide doped zirconia-yttria systems. The size of the oxide defect clusters and the cluster dopant segregation was typically ranging fiom 5 to 50 nm. These multi-component dopant induced defect clusters are an important factor for the coating long-term high temperature stability and excellent performance.

Broadband Emission in Two-Dimensional Hybrid Perovskites: The Role of Structural Deformation.

PubMed

Cortecchia, Daniele; Neutzner, Stefanie; Srimath Kandada, Ajay Ram; Mosconi, Edoardo; Meggiolaro, Daniele; De Angelis, Filippo; Soci, Cesare; Petrozza, Annamaria

2017-01-11

Only a selected group of two-dimensional (2D) lead-halide perovskites shows a peculiar broad-band photoluminescence. Here we show that the structural distortions of the perovskite lattice can determine the defectivity of the material by modulating the defect formation energies. By selecting and comparing two archetype systems, namely, (NBT) 2 PbI 4 and (EDBE)PbI 4 perovskites (NBT = n-butylammonium and EDBE = 2,2-(ethylenedioxy)bis(ethylammonium)), we find that only the latter, subject to larger deformation of the Pb-X bond length and X-Pb-X bond angles, sees the formation of V F color centers whose radiative decay ultimately leads to broadened PL. These findings highlight the importance of structural engineering to control the optoelectronic properties of this class of soft materials.

Superalloy Lattice Block Developed for Use in Lightweight, High-Temperature Structures

NASA Technical Reports Server (NTRS)

Hebsur, Mohan G.; Whittenberger, J. Daniel; Krause, David L.

2003-01-01

Successful development of advanced gas turbine engines for aircraft will require lightweight, high-temperature components. Currently titanium-aluminum- (TiAl) based alloys are envisioned for such applications because of their lower density (4 g/cm3) in comparison to superalloys (8.5 g/cm3), which have been utilized for hot turbine engine parts for over 50 years. However, a recently developed concept (lattice block) by JAMCORP, Inc., of Willmington, Massachusetts, would allow lightweight, high-temperature structures to be directly fabricated from superalloys and, thus, take advantage of their well-known, characterized properties. In its simplest state, lattice block is composed of thin ligaments arranged in a three dimensional triangulated trusslike configuration that forms a structurally rigid panel. Because lattice block can be fabricated by casting, correctly sized hardware is produced with little or no machining; thus very low cost manufacturing is possible. Together, the NASA Glenn Research Center and JAMCORP have extended their lattice block methodology for lower melting materials, such as Al alloys, to demonstrate that investment casting of superalloy lattice block is possible. This effort required advances in lattice block pattern design and assembly, higher temperature mold materials and mold fabrication technology, and foundry practice suitable for superalloys (ref. 1). Lattice block panels have been cast from two different Ni-base superalloys: IN 718, which is the most commonly utilized superalloy and retains its strength up to 650 C; and MAR M247, which possesses excellent mechanical properties to at least 1100 C. In addition to the open-cell lattice block geometry, same-sized lattice block panels containing a thin (1-mm-thick) solid face on one side have also been cast from both superalloys. The elevated-temperature mechanical properties of the open cell and face-sheeted superalloy lattice block panels are currently being examined, and the microstructure is being characterized in terms of casting defects. In addition, a small study (ref. 3) is being undertaken with GE Aircraft Engines to determine the suitability of superalloy lattice block for engine components.

Atomic and electronic structure of oxygen vacancies and Nb-impurity in SrTiO3

NASA Astrophysics Data System (ADS)

Hamid, A. S.

2009-12-01

We present the results of a first-principle full-potential linearized augmented plane wave (FLAPW) method to study the effect of defects on the electronic structure of SrTiO3. In addition, the relaxation of nearest neighbor atoms around those defects were calculated self-consistently. The calculations were performed using the local (spin) density approximations (L(S)DA), for the exchange-correlation potential. SrTiO3 was found to experience an insulator-to-metal transition upon the formation of oxygen vacancies or the substitution of Nb at the Ti site. The formation of oxygen divacancy disclosed additional states below the conduction band edge. The crystalline lattice relaxation showed displacements of atoms in rather large defective region. The magnitudes of atomic movements, however, were not large, normally not exceeding 0.15 Å. Our results were compared to the available experimental observations.

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

The Anh, Le, E-mail: letheanh@jaist.ac.jp; Lam, Pham Tien; Manoharan, Muruganathan

We present a first-principles study on the interstitial-mediated diffusion process of neutral phosphorus (P) atoms in a silicon crystal with the presence of mono-atomic hydrogen (H). By relaxing initial Si structures containing a P atom and an H atom, we derived four low-energy P-H-Si defect complexes whose formation energies are significantly lower than those of P-Si defect complexes. These four defect complexes are classified into two groups. In group A, an H atom is located near a Si atom, whereas in group B, an H atom is close to a P atom. We found that the H atom pairs withmore » P or Si atom and changes the nature bonding between P and Si atoms from out-of-phase conjugation to in-phase conjugation. This fact results in the lower formation energies compare to the cases without H atom. For the migration of defect complexes, we have found that P-H-Si defect complexes can migrate with low barrier energies if an H atom sticks to either P or Si atom. Group B complexes can migrate from one lattice site to another with an H atom staying close to a P atom. Group A complexes cannot migrate from one lattice site to another without a transfer of an H atom from one Si atom to another Si atom. A change in the structure of defect complexes between groups A and B during the migration results in a transfer of an H atom between P and Si atoms. The results for diffusion of group B complexes show that the presence of mono-atomic H significantly reduces the activation energy of P diffusion in a Si crystal, which is considered as a summation of formation energy and migration barrier energy, leading to the enhancement of diffusion of P atoms at low temperatures, which has been suggested by recent experimental studies.« less

Lattice distortion mechanism study of TiO2 nanoparticles during photocatalysis degradation and reactivation

NASA Astrophysics Data System (ADS)

Wu, Wenhui; Xue, Xudong; Jiang, Xudong; Zhang, Yupeng; Wu, Yichu; Pan, Chunxu

2015-05-01

In this paper, the photocatalytic process of TiO2 (P25) is directly characterized by using a positron annihilation lifetime spectroscopy (PALS), high-resolution transmission electron microscopy (HRTEM), Photoluminescence spectroscopy (PL) and UV Raman spectroscopy (Raman). The experimental results reveal that: 1) From PALS measurements, because τ1 and τ2 values and their intensity (I1 and I2) assigned to the different size and amounts of defects, respectively, their variations indicate the formation of different types and amounts of defects during the absorption and degradation. 2) HRTEM observations show that the lattice images become partly blurring when the methylene blue is fully degradated, and clear again after exposed in the air for 30 days. According to the results, we propose a mechanism that the lattice distortion induces the defects as electron capture sites and provides energy for improving photocatalytic process. Meanwhile, the lattice distortion relaxation after exposing in the air for 30 days perfectly explains the gradual deactivation of TiO2, because the smaller vacancy defects grow and agglomerate through the several photocatalytic processes. The instrumental PL and Raman are also used to analyze the samples and approved the results of PALS and HRTEM.

The directed self-assembly for the surface patterning by electron beam II

NASA Astrophysics Data System (ADS)

Nakagawa, Sachiko T.

2015-03-01

When a low-energy electron beam (EB) or a low-energy ion beam (IB) irradiates a crystal of zincblende (ZnS)-type as crystalline Si (c-Si), a very similar {311} planar defect is often observed. Here, we used a molecular dynamics simulation for a c-Si that included uniformly distributed Frenkel-pairs, assuming a wide beam and sparse distribution of defects caused by each EB. We observed the formation of ? linear defects, which agglomerate to form planar defects labeled with the Miller index {311} as well as the case of IB irradiation. These were identified by a crystallographic analysis called pixel mapping (PM) method. The PM had suggested that self-interstitial atoms may be stabilized on a specific frame of a lattice made of invisible metastable sites in the ZnS-type crystal. This agglomeration appears as {311} planar defects. It was possible at a much higher temperature than room temperature,for example, at 1000 K. This implies that whatever disturbance may bring many SIAs in a ZnS-type crystal, elevated lattice vibration promotes self-organization of the SIAs to form {311} planar defects according to the frame of metastable lattice as is guided by a chart presented by crystallography.

The taming of the screw: Or how I learned to stop worrying and love elliptic functions

NASA Astrophysics Data System (ADS)

Matsumoto, Elisabetta A.

2011-12-01

Nonlinear elastic phenomena appear time and again in the world around us. This work considers two separate soft matter systems, instabilities in an elastic membrane perforated by a lattice of circular holes and defect textures in smectic liquid crystals. By studying the set of singularities characterizing each system, not only do the analytics become tractable, we gain intuition and insight into complex structures. Under hydrostatic compression, the holes decorating an elastic sheet undergo a buckling instability and collapse. By modeling each of the buckled holes as a pair of dislocation singularities, linear elasticity theory accurately captures the interactions between holes and predicts the pattern transformation they undergo. The diamond plate pattern generated by a square lattice of holes achieves long ranged order due to the broken symmetry of the underlying lattice. The limited number of two dimensional lattices restricts the classes of patterns that can be produced by a at sheet. By changing the topology of the membrane to a cylinder the types of accessible patterns vastly increases, from a chiral wrapped cylinder to pairs of holes alternating orientations to even more complex structures. Equally spaced layered smectics introduce a plethora of geometric constraints yielding novel textures based upon topological defects. The frustration due to the incompatibility of molecular chirality and layers drives the formation of both the venerable twist-grain-boundary phase and the newly discovered helical nanofilament (HN) phase. The HN phase is a newly found solution of the chiral Landau-de Gennes free energy. Finally, we consider two limiting cases of the achiral Landau-de Gennes free energy, bending energy dominated allows defects in the layers and compression energy dominated enforces equally spaced layers. In order to minimize bending energy, smectic layers assume the morphology of minimal surfaces. Riemann's minimal surface is composed of a nonlinear sum of two oppositely handed screw dislocations and has the morphology of a pore. Likewise, focal conic domains result from enforcing the equal spacing condition. We develop an approach to the study of focal sets in smectics which exploits a hidden Poincare symmetry revealed only by viewing the smectic layers as projections from one-higher dimension.

Combining phase-field crystal methods with a Cahn-Hilliard model for binary alloys

NASA Astrophysics Data System (ADS)

Balakrishna, Ananya Renuka; Carter, W. Craig

2018-04-01

Diffusion-induced phase transitions typically change the lattice symmetry of the host material. In battery electrodes, for example, Li ions (diffusing species) are inserted between layers in a crystalline electrode material (host). This diffusion induces lattice distortions and defect formations in the electrode. The structural changes to the lattice symmetry affect the host material's properties. Here, we propose a 2D theoretical framework that couples a Cahn-Hilliard (CH) model, which describes the composition field of a diffusing species, with a phase-field crystal (PFC) model, which describes the host-material lattice symmetry. We couple the two continuum models via coordinate transformation coefficients. We introduce the transformation coefficients in the PFC method to describe affine lattice deformations. These transformation coefficients are modeled as functions of the composition field. Using this coupled approach, we explore the effects of coarse-grained lattice symmetry and distortions on a diffusion-induced phase transition process. In this paper, we demonstrate the working of the CH-PFC model through three representative examples: First, we describe base cases with hexagonal and square symmetries for two composition fields. Next, we illustrate how the CH-PFC method interpolates lattice symmetry across a diffuse phase boundary. Finally, we compute a Cahn-Hilliard type of diffusion and model the accompanying changes to lattice symmetry during a phase transition process.

X-ray absorption investigation of local structural disorder in Ni 1-xFe x (x=0.10, 0.20, 0.35, and 0.50) alloys

DOE PAGES

Zhang, Fuxiang X.; Jin, Ke; Zhao, Shijun; ...

2017-04-27

Defect energetics in structural materials has long been recognized to be affected by specific alloy compositions. Significantly enhanced radiation resistance has recently been observed in concentrated solid-solution alloys. However, the link between local structural disorder and modified defect dynamics in solid solutions remains unclear. To reveal the atomic-level lattice distortion, the local structures of Ni and Fe in Ni 1-xFe x (x=0.1, 0.2, 0.35 and 0.5) solid solution alloys were measured with extended X-ray absorption fine structure (EXAFS) technique. The lattice constant and the first-neighbor distances increase with the increase of Fe content in the solid solutions. EXAFS measurements havemore » revealed that the bond length of Fe with surrounding atoms is 0.01-0.03 larger than that of Ni in the alloy systems. Debye-Waller factor of the Fe-Fe bonds in all the systems is also slightly larger than that of the Ni-Ni bond. EXAFS fitting suggests that the local structural disorder is enhanced with the addition of Fe elements in the solid solution. The local bonding environments from ab initio calculation are in good agreement with the experimental results, which suggest that the Fe has a larger first-neighbor bonding distance than that of Ni, and thus Ni atom inside the Ni-Fe solid solution alloys undergoes compressive strain.« less

X-ray absorption investigation of local structural disorder in Ni 1-xFe x (x=0.10, 0.20, 0.35, and 0.50) alloys

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

Zhang, Fuxiang X.; Jin, Ke; Zhao, Shijun

Defect energetics in structural materials has long been recognized to be affected by specific alloy compositions. Significantly enhanced radiation resistance has recently been observed in concentrated solid-solution alloys. However, the link between local structural disorder and modified defect dynamics in solid solutions remains unclear. To reveal the atomic-level lattice distortion, the local structures of Ni and Fe in Ni 1-xFe x (x=0.1, 0.2, 0.35 and 0.5) solid solution alloys were measured with extended X-ray absorption fine structure (EXAFS) technique. The lattice constant and the first-neighbor distances increase with the increase of Fe content in the solid solutions. EXAFS measurements havemore » revealed that the bond length of Fe with surrounding atoms is 0.01-0.03 larger than that of Ni in the alloy systems. Debye-Waller factor of the Fe-Fe bonds in all the systems is also slightly larger than that of the Ni-Ni bond. EXAFS fitting suggests that the local structural disorder is enhanced with the addition of Fe elements in the solid solution. The local bonding environments from ab initio calculation are in good agreement with the experimental results, which suggest that the Fe has a larger first-neighbor bonding distance than that of Ni, and thus Ni atom inside the Ni-Fe solid solution alloys undergoes compressive strain.« less

Protein Crystallization

NASA Technical Reports Server (NTRS)

Chernov, Alexander A.

2005-01-01

Nucleation, growth and perfection of protein crystals will be overviewed along with crystal mechanical properties. The knowledge is based on experiments using optical and force crystals behave similar to inorganic crystals, though with a difference in orders of magnitude in growing parameters. For example, the low incorporation rate of large biomolecules requires up to 100 times larger supersaturation to grow protein, rather than inorganic crystals. Nucleation is often poorly reproducible, partly because of turbulence accompanying the mixing of precipitant with protein solution. Light scattering reveals fluctuations of molecular cluster size, its growth, surface energies and increased clustering as protein ages. Growth most often occurs layer-by-layer resulting in faceted crystals. New molecular layer on crystal face is terminated by a step where molecular incorporation occurs. Quantitative data on the incorporation rate will be discussed. Rounded crystals with molecularly disordered interfaces will be explained. Defects in crystals compromise the x-ray diffraction resolution crucially needed to find the 3D atomic structure of biomolecules. The defects are immobile so that birth defects stay forever. All lattice defects known for inorganics are revealed in protein crystals. Contribution of molecular conformations to lattice disorder is important, but not studied. This contribution may be enhanced by stress field from other defects. Homologous impurities (e.g., dimers, acetylated molecules) are trapped more willingly by a growing crystal than foreign protein impurities. The trapped impurities induce internal stress eliminated in crystals exceeding a critical size (part of mni for ferritin, lysozyme). Lesser impurities are trapped from stagnant, as compared to the flowing, solution. Freezing may induce much more defects unless quickly amorphysizing intracrystalline water.

Lattice dynamics and the nature of structural transitions in organolead halide perovskites

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

Comin, Riccardo; Crawford, Michael K.; Said, Ayman H.

Organolead halide perovskites are a family of hybrid organic-inorganic compounds whose remarkable optoelectronic properties have been under intensive scrutiny in recent years. Here we use inelastic x-ray scattering to study low-energy lattice excitations in single crystals of methylammonium lead iodide and bromide perovskites. Our findings confirm the displacive nature of the cubic-to-tetragonal phase transition, which is further shown, using neutron and x-ray diffraction, to be close to a tricritical point. Lastly, we detect quasistatic symmetry-breaking nanodomains persisting well into the high-temperature cubic phase, possibly stabilized by local defects. These findings reveal key structural properties of these materials, and also bearmore » important implications for carrier dynamics across an extended temperature range relevant for photovoltaic applications.« less

Polychromatic microdiffraction characterization of defect gradients in severely deformed materials.

PubMed

Barabash, Rozaliya I; Ice, Gene E; Liu, Wenjun; Barabash, Oleg M

2009-01-01

This paper analyzes local lattice rotations introduced in severely deformed polycrystalline titanium by friction stir welding. Nondestructive three-dimensional (3D) spatially resolved polychromatic X-ray microdiffraction, is used to resolve the local crystal structure of the restructured surface from neighboring local structures in the sample material. The measurements reveal strong gradients of strain and geometrically necessary dislocations near the surface and illustrate the potential of polychromatic microdiffraction for the study of deformation in complex materials systems.

Lattice strain in irradiated materials unveils a prevalent defect evolution mechanism

NASA Astrophysics Data System (ADS)

Debelle, Aurélien; Crocombette, Jean-Paul; Boulle, Alexandre; Chartier, Alain; Jourdan, Thomas; Pellegrino, Stéphanie; Bachiller-Perea, Diana; Carpentier, Denise; Channagiri, Jayanth; Nguyen, Tien-Hien; Garrido, Frédérico; Thomé, Lionel

2018-01-01

Modification of materials using ion beams has become a widespread route to improve or design materials for advanced applications, from ion doping for microelectronic devices to emulation of nuclear reactor environments. Yet, despite decades of studies, major issues regarding ion/solid interactions are not solved, one of them being the lattice-strain development process in irradiated crystals. In this work, we address this question using a consistent approach that combines x-ray diffraction (XRD) measurements with both molecular dynamics (MD) and rate equation cluster dynamics (RECD) simulations. We investigate four distinct materials that differ notably in terms of crystalline structure and nature of the atomic bonding. We demonstrate that these materials exhibit a common behavior with respect to the strain development process. In fact, a strain build-up followed by a strain relaxation is observed in the four investigated cases. The strain variation is unambiguously ascribed to a change in the defect configuration, as revealed by MD simulations. Strain development is due to the clustering of interstitial defects into dislocation loops, while the strain release is associated with the disappearance of these loops through their integration into a network of dislocation lines. RECD calculations of strain depth profiles, which are in agreement with experimental data, indicate that the driving force for the change in the defect nature is the defect clustering process. This study paves the way for quantitative predictions of the microstructure changes in irradiated materials.

Solid-State Division progress report for period ending March 31, 1983

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

Green, P.H.; Watson, D.M.

1983-09-01

Progress and activities are reported on: theoretical solid-state physics (surfaces; electronic, vibrational, and magnetic properties; particle-solid interactions; laser annealing), surface and near-surface properties of solids (surface, plasma-material interactions, ion implantation and ion-beam mixing, pulsed-laser and thermal processing), defects in solids (radiation effects, fracture, impurities and defects, semiconductor physics and photovoltaic conversion), transport properties of solids (fast-ion conductors, superconductivity, mass and charge transport in materials), neutron scattering (small-angle scattering, lattice dynamics, magnetic properties, structure and instrumentation), and preparation and characterization of research materials (growth and preparative methods, nuclear waste forms, special materials). (DLC)

Apparatus for dynamic and static measurements of mechanical properties of solids and of flux-lattice in type-II superconductors at low frequency (10 - 5-10 Hz) and temperature (4.7-500 K)

NASA Astrophysics Data System (ADS)

D'Anna, G.; Benoit, W.

1990-12-01

A forced torsional pendulum which permits us to examine anelastic mechanical properties of solids as well as for flux-lattice in type-II superconductors, has been built to explore the low frequency and low temperature range. It works on the principle of dynamic frequency response function measurement and appears to be a powerful instrument for studying structural defect motions as well as flux line dynamics. As an additional quantity, the magnetization or the plastic strain can be statically measured by the same apparatus.

Atomic scale simulations of pyrochlore oxides with a tight-binding variable-charge model: implications for radiation tolerance.

PubMed

Sattonnay, G; Tétot, R

2014-02-05

Atomistic simulations with new interatomic potentials derived from a tight-binding variable-charge model were performed in order to investigate the lattice properties and the defect formation energies in Gd2Ti2O7 and Gd2Zr2O7 pyrochlores. The main objective was to determine the role played by the defect stability on the radiation tolerance of these compounds. Calculations show that the titanate has a more covalent character than the zirconate. Moreover, the properties of oxygen Frenkel pairs, cation antisite defects and cation Frenkel pairs were studied. In Gd2Ti2O7 the cation antisite defect and the Ti-Frenkel pair are not stable: they evolve towards more stable defect configurations during the atomic relaxation process. This phenomenon is driven by a decrease of the Ti coordination number down to five which leads to a local atomic reorganization and strong structural distortions around the defects. These kinds of atomic rearrangements are not observed around defects in Gd2Zr2O7. Therefore, the defect stability in A2B2O7 depends on the ability of B atoms to accommodate high coordination number (higher than six seems impossible for Ti). The accumulation of structural distortions around Ti-defects due to this phenomenon could drive the Gd2Ti2O7 amorphization induced by irradiation.

Numerical study of the defect adamantine compound CuGaGeSe4

NASA Astrophysics Data System (ADS)

Shen, Kesheng; Zhang, Xianzhou; Lu, Hai; Jiao, Zhaoyong

2018-06-01

The electronic structure, elastic and optical properties of the defect adamantine compound CuGaGeSe4 in ? structure are systematically investigated using first-principles calculations. Through detailed calculation and comparison, we obtain three independent atomic arrangements and predict the most stable atomic arrangement according to the lattice constants and enthalpy formation energies. The elastic constants are calculated, which can be used to predict the axial thermal expansion coefficients accurately. The optical properties of compound CuGaGeSe4, including the dielectric function, refractive index and absorption spectrum, are depicted for a more intuitive understanding. Our calculated zero-frequency limits ɛ1(0) and n(0) are very close to the other theoretical values, which proves that our calculations are reliable.

Impact of internal crystalline boundaries on lattice thermal conductivity: Importance of boundary structure and spacing

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

Aghababaei, Ramin, E-mail: ramin.aghababaei@epfl.ch; Anciaux, Guillaume; Molinari, Jean-François

2014-11-10

The low thermal conductivity of nano-crystalline materials is commonly explained via diffusive scattering of phonons by internal boundaries. In this study, we have quantitatively studied phonon-crystalline boundaries scattering and its effect on the overall lattice thermal conductivity of crystalline bodies. Various types of crystalline boundaries such as stacking faults, twins, and grain boundaries have been considered in FCC crystalline structures. Accordingly, the specularity coefficient has been determined for different boundaries as the probability of the specular scattering across boundaries. Our results show that in the presence of internal boundaries, the lattice thermal conductivity can be characterized by two parameters: (1)more » boundary spacing and (2) boundary excess free volume. We show that the inverse of the lattice thermal conductivity depends linearly on a non-dimensional quantity which is the ratio of boundary excess free volume over boundary spacing. This shows that phonon scattering across crystalline boundaries is mainly a geometrically favorable process rather than an energetic one. Using the kinetic theory of phonon transport, we present a simple analytical model which can be used to evaluate the lattice thermal conductivity of nano-crystalline materials where the ratio can be considered as an average density of excess free volume. While this study is focused on FCC crystalline materials, where inter-atomic potentials and corresponding defect structures have been well studied in the past, the results would be quantitatively applicable for semiconductors in which heat transport is mainly due to phonon transport.« less

Atomic Defects and Doping of Monolayer NbSe2.

PubMed

Nguyen, Lan; Komsa, Hannu-Pekka; Khestanova, Ekaterina; Kashtiban, Reza J; Peters, Jonathan J P; Lawlor, Sean; Sanchez, Ana M; Sloan, Jeremy; Gorbachev, Roman V; Grigorieva, Irina V; Krasheninnikov, Arkady V; Haigh, Sarah J

2017-03-28

We have investigated the structure of atomic defects within monolayer NbSe 2 encapsulated in graphene by combining atomic resolution transmission electron microscope imaging, density functional theory (DFT) calculations, and strain mapping using geometric phase analysis. We demonstrate the presence of stable Nb and Se monovacancies in monolayer material and reveal that Se monovacancies are the most frequently observed defects, consistent with DFT calculations of their formation energy. We reveal that adventitious impurities of C, N, and O can substitute into the NbSe 2 lattice stabilizing Se divacancies. We further observe evidence of Pt substitution into both Se and Nb vacancy sites. This knowledge of the character and relative frequency of different atomic defects provides the potential to better understand and control the unusual electronic and magnetic properties of this exciting two-dimensional material.

Annealing kinetics of radiation defects in boron-implanted p-Hg1‑xCdxTe

NASA Astrophysics Data System (ADS)

Talipov, Niyaz; Voitsekhovskii, Alexander

2018-06-01

The results of studying the annealing kinetics of the radiation-induced donor-type defects in boron implanted p-type Hg1‑x Cd x Te (MCT) are presented. The annealing kinetics of the radiation donor centers depend significantly on the dose of B+ ions, that is on the initial level of structural defects generated in the MCT lattice by ion bombardment. The activation energy E A of annealing of donor defects generated by implantation of B+ ions increases with increasing dose and temperature of the post-implantation heat treatment under the SiO2 cap. The smaller the dose and the higher the initial hole concentration in p-MCT, the lower the temperature of a complete annealing of donor centers, which lies in the range 220–275 °C. In the initial stages of the post-implantation heat treatment, primary donor defects are annealed, and then, more stable secondary impurity-defect complexes are annealed. It was established for the first time that the activation energy of the donor defects annealing in bulk crystals and heteroepitaxial structures of MCT has two clearly pronounced regions: at low temperatures 90–130 °C, E A = 0.06 eV and at Т = 150–250 °C, E A = 0.71–0.86 eV.

Calculated defect levels in GaN and AlN and their pressure coefficients

NASA Astrophysics Data System (ADS)

Gorczyca, I.; Svane, A.; Christensen, N. E.

1997-03-01

Using the Green's function technique based on the linear muffin-tin orbital method in the atomic-spheres approximation we perform self-consistent calculations of the electronic structure of native defects and other impurities in cubic GaN and AlN. Vacancies, antisites and interstitials and some of the most common dopants such as Zn, Mg, Cd, C and Ge are investigated in different charge states. To examine the lattice relaxation effects the super-cell approach in connection with the full-potential linear muffin-tin-orbital method is applied to the aluminum vacancy and the nitrogen antisite in AlN. The influence of hydrostatic pressure on the energy positions of some defect states is also studied.

Glancing-incidence focussed ion beam milling: A coherent X-ray diffraction study of 3D nano-scale lattice strains and crystal defects

DOE PAGES

Hofmann, Felix; Harder, Ross J.; Liu, Wenjun; ...

2018-05-11

Here, this study presents a detailed examination of the lattice distortions introduced by glancing incidence Focussed Ion Beam (FIB) milling. Using non-destructive multi-reflection Bragg coherent X-ray diffraction we probe damage formation in an initially pristine gold micro-crystal following several stages of FIB milling. These experiments allow access to the full lattice strain tensor in the micro-crystal with ~25 nm 3D spatial resolution, enabling a nano-scale analysis of residual lattice strains and defects formed. Our results show that 30 keV glancing incidence milling produces fewer large defects than normal incidence milling at the same energy. However the resulting residual lattice strainsmore » have similar magnitude and extend up to ~50 nm into the sample. At the edges of the milled surface, where the ion-beam tails impact the sample at near-normal incidence, large dislocation loops with a range of Burgers vectors are formed. Further glancing incidence FIB polishing with 5 keV ion energy removes these dislocation loops and reduces the lattice strains caused by higher energy FIB milling. However, even at the lower ion energy, damage-induced lattice strains are present within a ~20 nm thick surface layer. These results highlight the need for careful consideration and management of FIB damage. They also show that low-energy FIB-milling is an effective tool for removing FIB-milling induced lattice strains. This is important for the preparation of micro-mechanical test specimens and strain microscopy samples.« less

Glancing-incidence focussed ion beam milling: A coherent X-ray diffraction study of 3D nano-scale lattice strains and crystal defects

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

Hofmann, Felix; Harder, Ross J.; Liu, Wenjun

Here, this study presents a detailed examination of the lattice distortions introduced by glancing incidence Focussed Ion Beam (FIB) milling. Using non-destructive multi-reflection Bragg coherent X-ray diffraction we probe damage formation in an initially pristine gold micro-crystal following several stages of FIB milling. These experiments allow access to the full lattice strain tensor in the micro-crystal with ~25 nm 3D spatial resolution, enabling a nano-scale analysis of residual lattice strains and defects formed. Our results show that 30 keV glancing incidence milling produces fewer large defects than normal incidence milling at the same energy. However the resulting residual lattice strainsmore » have similar magnitude and extend up to ~50 nm into the sample. At the edges of the milled surface, where the ion-beam tails impact the sample at near-normal incidence, large dislocation loops with a range of Burgers vectors are formed. Further glancing incidence FIB polishing with 5 keV ion energy removes these dislocation loops and reduces the lattice strains caused by higher energy FIB milling. However, even at the lower ion energy, damage-induced lattice strains are present within a ~20 nm thick surface layer. These results highlight the need for careful consideration and management of FIB damage. They also show that low-energy FIB-milling is an effective tool for removing FIB-milling induced lattice strains. This is important for the preparation of micro-mechanical test specimens and strain microscopy samples.« less

Phase stability in the two-dimensional anisotropic boson Hubbard Hamiltonian

DOE PAGES

Ying, T.; Batrouni, G. G.; Rousseau, V. G.; ...

2013-05-15

The two dimensional square lattice hard-core boson Hubbard model with near neighbor interactions has a ‘checkerboard’ charge density wave insulating phase at half-filling and sufficiently large intersite repulsion. When doped, rather than forming a supersolid phase in which long range charge density wave correlations coexist with a condensation of superfluid defects, the system instead phase separates. However, it is known that there are other lattice geometries and interaction patterns for which such coexistence takes place. In this paper we explore the possibility that anisotropic hopping or anisotropic near neighbor repulsion might similarly stabilize the square lattice supersolid. Lastly, by consideringmore » the charge density wave structure factor and superfluid density for different ratios of interaction strength and hybridization in the ˆx and ˆy directions, we conclude that phase separation still occurs.« less

Analysis of the defect clusters in congruent lithium tantalate

NASA Astrophysics Data System (ADS)

Vyalikh, Anastasia; Zschornak, Matthias; Köhler, Thomas; Nentwich, Melanie; Weigel, Tina; Hanzig, Juliane; Zaripov, Ruslan; Vavilova, Evgenia; Gemming, Sibylle; Brendler, Erica; Meyer, Dirk C.

2018-01-01

A wide range of technological applications of lithium tantalate (LT) is closely related to the defect chemistry. In literature, several intrinsic defect models have been proposed. Here, using a combinational approach based on DFT and solid-state NMR, we demonstrate that distribution of electric field gradients (EFGs) can be employed as a fingerprint of a specific defect configuration. Analyzing the distribution of 7Li EFGs, the FT-IR and electron spin resonance (ESR) spectra, and the 7Li spin-lattice relaxation behavior, we have found that the congruent LT samples provided by two manufacturers show rather different defect concentrations and distributions although both were grown by the Czochralski method. After thermal treatment hydrogen out-diffusion and homogeneous distribution of other defects have been observed by ESR, NMR, and FT-IR. The defect structure in one of two congruent LT crystals after annealing has been identified and proved by defect formation energy considerations, whereas the more complex defect configuration, including the presence of extrinsic defects, has been suggested for the other LT sample. The approach of searching the EFG fingerprints from DFT calculations in NMR spectra can be applied for identifying the defect clusters in other complex oxides.

Ce and La single- and double-substitutional defects in yttrium aluminum garnet: first-principles study.

PubMed

Muñoz-García, Ana Belén; Seijo, Luis

2011-02-10

The atomistic structure, energetics, and electronic structure of single-substitutional Ce and La defects and double-substitutional Ce-La defects in Ce,La-codoped yttrium aluminum garnet (YAG) Y(3)Al(5)O(12) have been studied by means of first-principles periodic boundary conditions density functional theory calculations. Single substitution of Y by Ce or by La produces atomistic expansions around the impurities, which are significantly smaller than the ionic radii mismatches and the overall lattice distortions are found to be confined within their second coordination spheres. In double-substitutional defects, the impurities tend to be as close as possible. La-codoping Ce:YAG provokes an anisotropic expansion around Ce defects. The Ce impurity introduces 4f occupied states in the 5.0 eV computed gap of YAG, peaking 0.25 eV above the top of the valence band, and empty 4f, 5d, and 6s states starting at 3.8 eV in the gap and spreading over the conduction band. La-codoping produces very small effects on the electronic structure of Ce:YAG, the most visible one being the decrease in covalent bonding with one of the oxygen atoms, which shifts 0.05 Å away from Ce and gets 0.04 Å closer to La in the most stable Ce-La double-substitutional defect.

Insulating Behavior in Graphene with Irradiation-induced Lattice Defects

NASA Astrophysics Data System (ADS)

Chen, Jian-Hao; Williams, Ellen; Fuhrer, Michael

2010-03-01

We irradiated cleaned graphene on silicon dioxide in ultra-high vacuum with low energy inert gas ions to produce lattice defects [1], and investigated in detail the transition from metallic to insulating temperature dependence of the conductivity as a function of defect density. We measured the low field magnetoresistance and temperature-dependent resistivity in situ and find that weak localization can only account for a small correction of the resistivity increase with decreasing temperature. We will discuss possible origins of the insulating temperature dependent resistivity in defected graphene in light of our recent experiments. [4pt] [1] Jian-Hao Chen, W. G. Cullen, C. Jang, M. S. Fuhrer, E. D. Williams, PRL 102, 236805 (2009)

Nuclear reaction analysis of Ge ion-implanted ZnO bulk single crystals: The evaluation of the displacement in oxygen lattices

NASA Astrophysics Data System (ADS)

Kamioka, K.; Oga, T.; Izawa, Y.; Kuriyama, K.; Kushida, K.; Kinomura, A.

2014-08-01

The displacement of oxygen lattices in Ge ion-implanted ZnO bulk single crystals is studied by nuclear reaction analysis (NAR), photoluminescence (PL), and Van der Pauw methods. The Ge ion-implantation (net concentration: 2.6 × 1020 cm-3) into ZnO is performed using a multiple-step energy. The high resistivity of ∼103 Ω cm in un-implanted samples remarkably decreased to ∼10-2 Ω cm after implanting Ge-ion and annealing subsequently. NRA measurements of as-implanted and annealed samples suggest the existence of the lattice displacement of O atoms acting as acceptor defects. As O related defects still remain after annealing, these defects are not attributed to the origin of the low resistivity in 800 and 1000 °C annealed ZnO.

TEM studies of plasma nitrided austenitic stainless steel.

PubMed

Stróz, D; Psoda, M

2010-03-01

Cross-sectional transmission electron microscopy and X-ray phase analysis were used to study the structure of a layer formed during nitriding the AISI 316L stainless steel at temperature 440 degrees C. It was found that the applied treatment led to the formation of 6-microm-thick layer of the S-phase. There is no evidence of CrN precipitation. The X-ray diffraction experiments proved that the occurred austenite lattice expansion - due to nitrogen atoms - depended on the crystallographic direction. The cross-sectional transmission electron microscopy studies showed that the layer consisted of a single cubic phase that contained a lot of defects such as dislocations, stacking faults, slip bands and twins. The high-resolution electron microscopy observations were applied to study the defect formation due to the nitriding process. It was shown that the presence of great number of stacking faults leads to formation of nanotwins. Weak, forbidden {100} reflections were still another characteristic feature of the S-phase. These were not detected in the X-ray spectra of the phase. Basing on the high-resolution electron microscopy studies it can be suggested that the short-range ordering of the nitrogen atoms in the octahedral sites inside the f.c.c. matrix lattice takes place and gives rise to appearance of these spots. It is suggested that the cubic lattice undergoes not only expansion but also slight rombohedral distortion that explains differences in the lattice expansion for different crystallographic directions.

Point defects in Cu 2 ZnSnSe 4 (CZTSe): Resonant X-ray diffraction study of the low-temperature order/disorder transition: Point defects in Cu 2 ZnSnSe 4 (CZTSe)

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

Schelhas, L. T.; Stone, K. H.; Harvey, S. P.

The interest in Cu2ZnSn(S,Se)4 (CZTS) for photovoltaic applications is motivated by similarities to Cu(In,Ga)Se2 while being comprised of non-toxic and earth abundant elements. However, CZTS suffers from a Voc deficit, where the Voc is much lower than expected based on the band gap, which may be the result of a high concentration of point-defects in the CZTS lattice. Recently, reports have observed a low-temperature order/disorder transition by Raman and optical spectroscopies in CZTS films and is reported to describe the ordering of Cu and Zn atoms in the CZTS crystal structure. To directly determine the level of Cu/Zn ordering, wemore » have used resonant-XRD, a site, and element specific probe of long range order. We used CZTSe films annealed just below and quenched from just above the transition temperature; based on previous work, the Cu and Zn should be ordered and highly disordered, respectively. Our data show that there is some Cu/Zn ordering near the low temperature transition but significantly less than high chemical order expected from Raman. To understand both our resonant-XRD results and the Raman results, we present a structural model that involves antiphase domain boundaries and accommodates the excess Zn within the CZTS lattice.« less

Ordering process in the diffusively coupled logistic lattice

NASA Astrophysics Data System (ADS)

Conrado, Claudine V.; Bohr, Tomas

1991-08-01

We study the ordering process in a lattice of diffusively coupled logistic maps for increasing lattice size. Within a window of parameters, the system goes into a weakly chaotic state with long range "antiferromagnetic" order. This happens for arbitrary lattice size L and the ordering time behaves as t ~ L2 as we would expect from a picture of diffusing defects.

Size-induced variations in bulk/surface structures and their impact on photoluminescence properties of GdVO4:Eu3+ nanoparticles.

PubMed

Yang, Liusai; Li, Liping; Zhao, Minglei; Li, Guangshe

2012-07-28

This work explores the size-induced lattice modification and its relevance to photoluminescence properties of tetragonal zircon-type GdVO(4):Eu(3+) nanostructures. GdVO(4):Eu(3+) nanoparticles with crystallite sizes ranging from 14.4 to 24.7 nm were synthesized by a hydrothermal method using sodium citrate as a capping agent. Regardless of the reaction temperatures, all samples retained an ellipsoidal-like morphology. Nevertheless, as the crystallite size reduces, there appears a tensile strain and lattice distortion, which is accompanied by a lattice expansion and a decreased symmetry of structural units. These lattice modifications could be associated with the changes in the interior chemical bonding due to the interactions of surface defect dipoles that have imposed an increased negative pressure with crystallite size reduction. Furthermore, crystallite size reduction also led to a significant increase in the amounts of surface hydroxyl groups and citric species, as well as the concentration of the surface Eu(3+) ions. When Eu(3+) was taken as a structural probe, it was found that the asymmetric ratio (I(02)/I(01)) of Eu(3+) gradually declined to show a remarkable decrease in color chromaticity as crystallite size reduces, which could be interpreted as due to the change of local environments of Eu(3+) ions from the interior to the surface of the nanoparticles.

Temperature dependent structural properties and bending rigidity of pristine and defective hexagonal boron nitride

NASA Astrophysics Data System (ADS)

Thomas, Siby; Ajith, K. M.; Chandra, Sharat; Valsakumar, M. C.

2015-08-01

Structural and thermodynamical properties of monolayer pristine and defective boron nitride sheets (h-BN) have been investigated in a wide temperature range by carrying out atomistic simulations using a tuned Tersoff-type inter-atomic empirical potential. The temperature dependence of lattice parameter, radial distribution function, specific heat at constant volume, linear thermal expansion coefficient and the height correlation function of the thermally excited ripples on pristine as well as defective h-BN sheet have been investigated. Specific heat shows considerable increase beyond the Dulong-Petit limit at high temperatures, which is interpreted as a signature of strong anharmonicity present in h-BN. Analysis of the height fluctuations, < {{h}2}> , shows that the bending rigidity and variance of height fluctuations are strongly temperature dependent and this is explained using the continuum theory of membranes. A detailed study of the height-height correlation function shows deviation from the prediction of harmonic theory of membranes as a consequence of the strong anharmonicity in h-BN. It is also seen that the variance of the height fluctuations increases with defect concentration.

Solid solutions of gadolinium doped zinc oxide nanorods by combined microwave-ultrasonic irradiation assisted crystallization

NASA Astrophysics Data System (ADS)

Kiani, Armin; Dastafkan, Kamran; Obeydavi, Ali; Rahimi, Mohammad

2017-12-01

Nanocrystalline solid solutions consisting of un-doped and gadolinium doped zinc oxide nanorods were fabricated by a modified sol-gel process utilizing combined ultrasonic-microwave irradiations. Polyvinylpyrrolidone, diethylene glycol, and triethylenetetramine respectively as capping, structure directing, and complexing agents were used under ultrasound dynamic aging and microwave heating to obtain crystalline nanorods. Crystalline phase monitoring, lattice parameters and variation, morphology and shape, elemental analysis, functional groups, reducibility, and the oxidation state of emerged species were examined by PXRD, FESEM, TEM, EDX, FTIR, micro Raman, H2-TPR, and EPR techniques. Results have verified that irradiation mechanism of gelation and crystallization reduces the reaction time, augments the crystal quality, and formation of hexagonal close pack structure of Wurtzite morphology. Besides, dissolution of gadolinium within host lattice involves lattice deformation, unit cell distortion, and angular position variation. Structure related shape and growth along with compositional purity were observed through microscopic and spectroscopic surveys. Furthermore, TPR and EPR studies elucidated more detailed behavior upon exposure to the exerted irradiations and subsequent air-annealing including the formed oxidation states and electron trapping centers, presence of gadolinium, zinc, and oxygen disarrays and defects, as well as alteration in the host unit cell via gadolinium addition.

Topological modes bound to dislocations in mechanical metamaterials

NASA Astrophysics Data System (ADS)

Paulose, Jayson; Chen, Bryan Gin-Ge; Vitelli, Vincenzo

2015-02-01

Mechanical metamaterials are artificial structures with unusual properties, such as negative Poisson ratio, bistability or tunable vibrational properties, that originate in the geometry of their unit cell. Often at the heart of such unusual behaviour is a soft mode: a motion that does not significantly stretch or compress the links between constituent elements. When activated by motors or external fields, soft modes become the building blocks of robots and smart materials. Here, we demonstrate the existence of topological soft modes that can be positioned at desired locations in a metamaterial while being robust against a wide range of structural deformations or changes in material parameters. These protected modes, localized at dislocations in deformed kagome and square lattices, are the mechanical analogue of topological states bound to defects in electronic systems. We create physical realizations of the topological modes in prototypes of kagome lattices built out of rigid triangular plates. We show mathematically that they originate from the interplay between two Berry phases: the Burgers vector of the dislocation and the topological polarization of the lattice. Our work paves the way towards engineering topologically protected nanomechanical structures for molecular robotics or information storage and read-out.

Characterization of a defective PbWO4 crystal cut along the a-c crystallographic plane: structural assessment and a novel photoelastic stress analysis

NASA Astrophysics Data System (ADS)

Montalto, L.; Natali, P. P.; Daví, F.; Mengucci., P.; Paone, N.; Rinaldi, D.

2017-12-01

Among scintillators, the PWO is one of the most widely used, for instance in CMS calorimeter at CERN and PANDA project. Crystallographic structure and chemical composition as well as residual stress condition, are indicators of homogeneity and good quality of the crystal. In this paper, structural characterization of a defective PbWO4 (PWO) crystal has been performed by X-ray Diffraction (XRD), Energy Dispersive Spectroscopy (EDS) and Photoelasticity in the unusual (a, c) crystallographic plane. XRD and EDS analysis have been used to investigate crystallographic orientation and chemical composition, while stress distribution, which indicates macroscopic inhomogeneities and defects, has been obtained by photoelastic approaches, in Conoscopic and Sphenoscopic configuration. Since the sample is cut along the (a, c) crystallographic plane, a new method is proposed for the interpretation of the fringe pattern. The structural analysis has detected odds from the nominal lattice dimension, which can be attributed to the strong presence of Pb and W. A strong inhomogeneity over the crystal sample has been revealed by the photoelastic inspection. The results give reliability to the proposed procedure which is exploitable in crystals with other structures.

Role of Defects and Adsorbed Water Film in Influencing the Electrical, Optical and Catalytic Properties of Transition Metal Oxides

NASA Astrophysics Data System (ADS)

Wang, Qi

Transition metal oxides (TMOs) constitute a large group of materials that exhibit a wide range of optical, electrical, electrochemical, dielectric and catalytic properties, and thus making them highly regarded as promising materials for a variety of applications in next generation electronic, optoelectronic, catalytic, photonic, energy storage and energy conversion devices. Some of the unique properties of TMOs are their strong electron-electron correlations that exists between the valence electrons of narrow d- or f-shells and their ability to exist in variety of oxidation states. This gives TMOs an enormous range of fascinating electronic and other physical properties. Many of these remarkable properties of TMOs arises from the complex surface charge transfer processes at the oxide surface/electrochemical redox species interface and non-stoichiometry due to the presence of lattice vacancies that may cause significant perturbation to the electronic structure of the material. Stoichiometry, oxidation state of the metal center and lattice vacancy defects all play important roles in affecting the physical properties, electronic structures, device behavior and other functional properties of TMOs. However, the underlying relationships between them is not clearly known. For instance, the exchange of electrons between adsorbates and defects can lead to the passivation of existing defect states or formation of new defects, both of which affect defect equilibria, and consequently, functional properties. In depth understanding of the role of lattice defects on the electrical, catalytic and optical properties of TMOs is central to further expansion of the technological applications of TMO based devices. The focus of this work is to elucidate the interactions of vacancy defects with various electrochemical adsorbates in TMOs. The ability to directly probe the interactions of vacancy defects with gas and liquid phase species under in-operando conditions is highly desirable to obtain a mechanistic understanding of the charge transfer process. We have developed a spectroscopic technique for studying vacancy defects in TMOs using near-infrared photoluminescence (NIR-PL) spectroscopy and showed that this technique is uniquely suited for studying defect-adsorbate interactions. In this work, a series of studies were carried out to elucidate the underlying structure-defect-property correlations of TMOs and their role in catalyzing electrical and electrochemical properties. In the first study, we report a new type of electrical phase transition in p-type, non-stoichiometric nickel oxide involving a semiconductor-to-insulator-to-metal transition along with the complete change of conductivity from p- to n-type at room temperature induced by electrochemical Li+ intercalation. Direct observation of vacancy-ion interactions using in-situ NIR-PL show that the transition is a result of passivation of native nickel (cationic) vacancy defects and subsequent formation of oxygen (anionic) vacancy defects driven by Li+ insertion into the lattice. X-ray photoemission spectroscopy studies performed to examine the changes in the oxidation states of nickel due to defect interactions support the above conclusions. In the second study, main effects of oxygen vacancy defects on the electronic and optical properties of V2O5 nanowires were studied using in-situ Raman, photoluminescence, absorption, and photoemission spectroscopy. We show that both thermal reduction and electrochemical reduction via Li+ insertion results in the creation of oxygen vacancy defects in the crystal that leads to band filling and an increase in the optical band gap of V2O5 from 1.95 eV to 2.45 eV, an effect known as the Burstein-Moss effect. In the third study, we report a new type of semiconductor-adsorbed water interaction in metal oxides known as "electrochemical surface transfer doping," a phenomenon that has been previously been observed on hydrogen-terminated diamond, carbon nanotube, gallium nitride and zinc oxide. Most TMOs at room temperature are known to be strongly hydrated. We show that an adsorbed water film present on the surface of TMOs facilitates the dissolution of gaseous species and promotes charge transfers at the adsorbed-water/oxide interfaces. Further, we show the role of vacancy defects in enhancing catalytic processes by directly monitoring the charge transfer process between gaseous species and vacancy defects in non-stoichiometric p-type nickel oxide and n-type tungsten oxide using in-situ NIR-PL, electrical resistance, and X-ray photoelectron spectroscopy. We find the importance of adsorbed water and vacancy defects in affecting catalytic, electronic, electrical, and optical changes such as insulator-to-metal transitions and radiative emissions during electrochemical reactions. In addition, we demonstrate that electrochemical surface transfer doping exists in another system, specifically, in gallium nitride, and the presence of this adsorbed water film present on the surface of GaN induces electron transfer from GaN that leads to the formation of an electron depletion region on the surface.

Molecular Dynamics Study of High Symmetry Planar Defect Evolution during Growth of CdTe/CdS Films

DOE PAGES

Chavez, Jose Juan; Zhou, Xiao W.; Almeida, Sergio F.; ...

2017-12-15

The growth dynamics and evolution of intrinsic stacking faults, lamellar, and double positioning twin grain boundaries were explored using molecular dynamics simulations during the growth of CdTe homoepitaxy and CdTe/CdS heteroepitaxy. Initial substrate structures were created containing either stacking fault or one type of twin grain boundary, and films were subsequently deposited to study the evolution of the underlying defect. Results show that during homoepitaxy the film growth was epitaxial and the substrate’s defects propagated into the epilayer, except for the stacking fault case where the defect disappeared after the film thickness increased. In contrast, films grown on heteroepitaxy conditionsmore » formed misfit dislocations and grew with a small angle tilt (within ~5°) of the underlying substrate’s orientation to alleviate the lattice mismatch. Grain boundary proliferation was observed in the lamellar and double positioning twin cases. Finally, our study indicates that it is possible to influence the propagation of high symmetry planar defects by selecting a suitable substrate defect configuration, thereby controlling the film defect morphology.« less

Molecular Dynamics Study of High Symmetry Planar Defect Evolution during Growth of CdTe/CdS Films

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

Chavez, Jose Juan; Zhou, Xiao W.; Almeida, Sergio F.

The growth dynamics and evolution of intrinsic stacking faults, lamellar, and double positioning twin grain boundaries were explored using molecular dynamics simulations during the growth of CdTe homoepitaxy and CdTe/CdS heteroepitaxy. Initial substrate structures were created containing either stacking fault or one type of twin grain boundary, and films were subsequently deposited to study the evolution of the underlying defect. Results show that during homoepitaxy the film growth was epitaxial and the substrate’s defects propagated into the epilayer, except for the stacking fault case where the defect disappeared after the film thickness increased. In contrast, films grown on heteroepitaxy conditionsmore » formed misfit dislocations and grew with a small angle tilt (within ~5°) of the underlying substrate’s orientation to alleviate the lattice mismatch. Grain boundary proliferation was observed in the lamellar and double positioning twin cases. Finally, our study indicates that it is possible to influence the propagation of high symmetry planar defects by selecting a suitable substrate defect configuration, thereby controlling the film defect morphology.« less

Electronic excitations and defects in fluoroperovskite LiBaF3

NASA Astrophysics Data System (ADS)

Springis, Maris; Brikmane, Liga; Tale, Ivar; Kulis, Peteris

2003-08-01

A survey of the present situation with respect to knowledge of lattice defects, electronic excitations, such as excitons and localized excitons, as well as energy storage and transfer phenomena in LiBaF3 crystals is given. Both phenomenological models and experimental interpretations of optical absorption bands, tentatively associated with F-type (electron) centers created by X-ray or electron irradiation, is reviewed. Interpretation of three radiative processes (super-fast core-valence transitions, slow trapped exciton luminescence and luminescence of structure defects) observed in undoped LiBaF3 crystals is analyzed with respect to practical application. Attention is paid to the behavior of ultraviolet emission so far ascribed to self-trapped exciton luminescence and also observed as a result of electron recombination with localized hole at various temperatures (even at room temperature), depending on crystal purity and growth conditions. Finally, some aspects of ionic processes in thermal relaxation of defects are pointed to.

Guiding electrical current in nanotube circuits using structural defects: a step forward in nanoelectronics.

PubMed

Romo-Herrera, Jose M; Terrones, Mauricio; Terrones, Humberto; Meunier, Vincent

2008-12-23

Electrical current could be efficiently guided in 2D nanotube networks by introducing specific topological defects within the periodic framework. Using semiempirical transport calculations coupled with Landauer-Buttiker formalism of quantum transport in multiterminal nanoscale systems, we provide a detailed analysis of the processes governing the atomic-scale design of nanotube circuits. We found that when defects are introduced as patches in specific sites, they act as bouncing centers that reinject electrons along specific paths, via a wave reflection process. This type of defects can be incorporated while preserving the 3-fold connectivity of each carbon atom embedded within the graphitic lattice. Our findings open up a new way to explore bottom-up design, at the nanometer scale, of complex nanotube circuits which could be extended to 3D nanosystems and applied in the fabrication of nanoelectronic devices.

How the vortex lattice of a superconductor becomes disordered: a study by scanning tunneling spectroscopy

PubMed Central

Zehetmayer, M.

2015-01-01

Order-disorder transitions take place in many physical systems, but observing them in detail in real materials is difficult. In two- or quasi-two-dimensional systems, the transition has been studied by computer simulations and experimentally in electron sheets, dusty plasmas, colloidal and other systems. Here I show the different stages of defect formation in the vortex lattice of a superconductor while it undergoes an order-disorder transition by presenting real-space images of the lattice from scanning tunneling spectroscopy. When the system evolves from the ordered to the disordered state, the predominant kind of defect changes from dislocation pairs to single dislocations, and finally to defect clusters forming grain boundaries. Correlation functions indicate a hexatic-like state preceding the disordered state. The transition in the microscopic vortex distribution is mirrored by the well-known spectacular second peak effect observed in the macroscopic current density of the superconductor. PMID:25784605

How the vortex lattice of a superconductor becomes disordered: a study by scanning tunneling spectroscopy.

PubMed

Zehetmayer, M

2015-03-18

Order-disorder transitions take place in many physical systems, but observing them in detail in real materials is difficult. In two- or quasi-two-dimensional systems, the transition has been studied by computer simulations and experimentally in electron sheets, dusty plasmas, colloidal and other systems. Here I show the different stages of defect formation in the vortex lattice of a superconductor while it undergoes an order-disorder transition by presenting real-space images of the lattice from scanning tunneling spectroscopy. When the system evolves from the ordered to the disordered state, the predominant kind of defect changes from dislocation pairs to single dislocations, and finally to defect clusters forming grain boundaries. Correlation functions indicate a hexatic-like state preceding the disordered state. The transition in the microscopic vortex distribution is mirrored by the well-known spectacular second peak effect observed in the macroscopic current density of the superconductor.

Phase diagrams for an evolutionary prisoner's dilemma game on two-dimensional lattices

NASA Astrophysics Data System (ADS)

Szabó, György; Vukov, Jeromos; Szolnoki, Attila

2005-10-01

The effects of payoffs and noise on the maintenance of cooperative behavior are studied in an evolutionary prisoner’s dilemma game with players located on the sites of different two-dimensional lattices. This system exhibits a phase transition from a mixed state of cooperators and defectors to a homogeneous one where only the defectors remain alive. Using Monte Carlo simulations and the generalized mean-field approximations we have determined the phase boundaries (critical points) separating the two phases on the plane of the temperature (noise) and temptation to choose defection. In the zero temperature limit the cooperation can be sustained only for those connectivity structures where three-site clique percolation occurs.

The displacement effect of a fluorine atom in CaF2 on the band structure

NASA Astrophysics Data System (ADS)

Mir, A.; Zaoui, A.; Bensaid, D.

2018-05-01

We obtained the results for each configuration [100], [110] and [111] and each configuration contains two atoms of calcium and four fluorine atoms with lattice type B. This study was made by a code that is based on the DFT called wien2k. The results obtained are in good agreement with the experiment. For CaF2, an important variation of the fluoride ions concentration in CaF2 after displacement has been observed on the map of e-Density. The interpretation of the results is based on the existence of an important number of defects which are created by changing the atomic positions inside of sub lattice.

Role of delay-based reward in the spatial cooperation

NASA Astrophysics Data System (ADS)

Wang, Xu-Wen; Nie, Sen; Jiang, Luo-Luo; Wang, Bing-Hong; Chen, Shi-Ming

2017-01-01

Strategy selection in games, a typical decision making, usually brings noticeable reward for players which have discounted value if the delay appears. The discounted value is measure: earning sooner with a small reward or later with a delayed larger reward. Here, we investigate effects of delayed rewards on the cooperation in structured population. It is found that delayed reward supports the spreading of cooperation in square lattice, small-world and random networks. In particular, intermediate reward differences between delays impel the highest cooperation level. Interestingly, cooperative individuals with the same delay time steps form clusters to resist the invasion of defects, and cooperative individuals with lowest delay reward survive because they form the largest clusters in the lattice.

Optimum inhomogeneity of local lattice distortions in La2CuO4+y

PubMed Central

Poccia, Nicola; Ricci, Alessandro; Campi, Gaetano; Fratini, Michela; Puri, Alessandro; Gioacchino, Daniele Di; Marcelli, Augusto; Reynolds, Michael; Burghammer, Manfred; Saini, Naurang Lal; Aeppli, Gabriel; Bianconi, Antonio

2012-01-01

Electronic functionalities in materials from silicon to transition metal oxides are, to a large extent, controlled by defects and their relative arrangement. Outstanding examples are the oxides of copper, where defect order is correlated with their high superconducting transition temperatures. The oxygen defect order can be highly inhomogeneous, even in optimal superconducting samples, which raises the question of the nature of the sample regions where the order does not exist but which nonetheless form the “glue” binding the ordered regions together. Here we use scanning X-ray microdiffraction (with a beam 300 nm in diameter) to show that for La2CuO4+y, the glue regions contain incommensurate modulated local lattice distortions, whose spatial extent is most pronounced for the best superconducting samples. For an underdoped single crystal with mobile oxygen interstitials in the spacer La2O2+y layers intercalated between the CuO2 layers, the incommensurate modulated local lattice distortions form droplets anticorrelated with the ordered oxygen interstitials, and whose spatial extent is most pronounced for the best superconducting samples. In this simplest of high temperature superconductors, there are therefore not one, but two networks of ordered defects which can be tuned to achieve optimal superconductivity. For a given stoichiometry, the highest transition temperature is obtained when both the ordered oxygen and lattice defects form fractal patterns, as opposed to appearing in isolated spots. We speculate that the relationship between material complexity and superconducting transition temperature Tc is actually underpinned by a fundamental relation between Tc and the distribution of ordered defect networks supported by the materials. PMID:22961255

A first-principles study of the preventive effects of Al and Mg doping on the degradation in LiNi0.8Co0.1Mn0.1O2 cathode materials.

PubMed

Min, Kyoungmin; Seo, Seung-Woo; Song, You Young; Lee, Hyo Sug; Cho, Eunseog

2017-01-18

First-principles calculations have been used to investigate the effects of Al and Mg doping on the prevention of degradation phenomena in Li(Ni 0.8 Co 0.1 Mn 0.1 )O 2 cathode materials. Specifically, we have examined the effects of dopants on the suppression of oxygen evolution and cation disordering, as well as their correlation. It is found that Al doping can suppress the formation of oxygen vacancies effectively, while Mg doping prevents the cation disordering behaviors, i.e., excess Ni and Li/Ni exchange, and Ni migration. This study also demonstrates that formation of oxygen vacancies can facilitate the construction of the cation disordering, and vice versa. Delithiation can increase the probabilities of formation of all defect types, especially oxygen vacancies. When oxygen vacancies are present, Ni can migrate to the Li site during delithiation. However, Al and Mg doping can inhibit Ni migration, even in structures with preformed oxygen defects. The analysis of atomic charge variations during delithiation demonstrates that the degree of oxidation behavior in oxygen atoms is alleviated in the case of Al doping, indicating the enhanced oxygen stability in this structure. In addition, changes in the lattice parameters during delithiation are suppressed in the Mg-doped structure, which suggests that Mg doping may improve the lattice stability.

Elasticity and dislocation anelasticity of crystals

NASA Astrophysics Data System (ADS)

Nikanorov, S. P.; Kardashev, B. K.

The book is concerned with the application of the results of physical acoustic studies of elasticity and dislocation anelasticity to the investigation of interatomic interactions and interactions between lattice defects. The analysis of the potential functions determining the energy of interatomic interactions is based on a study of the elastic properties of crystals over a wide temperature range; data on the dislocation structure and on the interaction between dislocations and point defects are based mainly on a study of inelastic effects. Particular attention is given to the relationship between microplastic effects and the initial stage of plastic deformation under conditions of elastic oscillations, when the multiplication of dislocations is negligible.

Elasticity and dislocation inelasticity of crystals

NASA Astrophysics Data System (ADS)

Nikanorov, S. P.; Kardashev, B. K.

The use of methods of physical acoustics for studying the elasticity and dislocation inelasticity of crystals is discussed, as is the application of the results of such studies to the analysis of interatomic and lattice defect interactions. The analysis of the potential functions determining the energy of interatomic interactions is based on an analysis of the elastic properties of crystals over a wide temperature range. The data on the dislocation structure and the interaction between dislocations and point defects are obtained from a study of inelastic effects. Particular attention is given to the relationship between microplastic effects under conditions of elastic oscillations and the initial stage of plastic deformation.

Defect types and room-temperature ferromagnetism in undoped rutile TiO2 single crystals

NASA Astrophysics Data System (ADS)

Li, Dong-Xiang; Qin, Xiu-Bo; Zheng, Li-Rong; Li, Yu-Xiao; Cao, Xing-Zhong; Li, Zhuo-Xin; Yang, Jing; Wang, Bao-Yi

2013-03-01

Room-temperature ferromagnetism has been experimentally observed in annealed rutile TiO2 single crystals when a magnetic field is applied parallel to the sample plane. By combining X-ray absorption near the edge structure spectrum and positron annihilation lifetime spectroscopy, Ti3+—VO defect complexes (or clusters) have been identified in annealed crystals at a high vacuum. We elucidate that the unpaired 3d electrons in Ti3+ ions provide the observed room-temperature ferromagnetism. In addition, excess oxygen ions in the TiO2 lattice could induce a number of Ti vacancies which obviously increase magnetic moments.

First-cycle defect evolution of Li1-xNi1/3Mn1/3Co1/3O2 lithium ion battery electrodes investigated by positron annihilation spectroscopy

NASA Astrophysics Data System (ADS)

Seidlmayer, Stefan; Buchberger, Irmgard; Reiner, Markus; Gigl, Thomas; Gilles, Ralph; Gasteiger, Hubert A.; Hugenschmidt, Christoph

2016-12-01

In this study the structure and evolution of vacancy type defects in lithium ion batteries are investigated in respect of crystallographic properties. The relation between positron annihilation and electronic structure is discussed in terms of structural dynamics during the lithiation process. Samples of Li1-xNi1/3Mn1/3Co1/3O2 (NMC-111) electrodes with decreasing lithium content (x = 0-0.7) covering the whole range of state of charge were electrochemically prepared for the non-destructive analysis using positron coincidence Doppler broadening spectroscopy (CDBS). The positron measurements allowed us to observe the evolution of the defect structure caused by the delithiation process in the NMC-111 electrodes. The combination of CDBS with X-ray diffraction for the characterization of the lattice structures enabled the analysis of the well-known kinetic-hindrance-effect in the first charge-discharge cycle and possible implications of vacancy ordering. In particular, CDBS revealed the highest degree of relithiation after discharge to 3.0 V at 55 °C. For the first time, we report on the successful application of CDBS on NMC-111 electrodes yielding new insights in the important role of defects caused by the delithiation process and the kinetic hindrance effect.

Microtubules self-repair in response to mechanical stress

PubMed Central

Schaedel, Laura; John, Karin; Gaillard, Jérémie; Nachury, Maxence V.; Blanchoin, Laurent; Théry, Manuel

2015-01-01

Microtubules - which define the shape of axons, cilia and flagella, and provide tracks for intracellular transport - can be highly bent by intracellular forces, and microtubule structure and stiffness are thought to be affected by physical constraints. Yet how microtubules tolerate the vast forces exerted on them remains unknown. Here, by using a microfluidic device, we show that microtubule stiffness decreases incrementally with each cycle of bending and release. Similar to other cases of material fatigue, the concentration of mechanical stresses on pre-existing defects in the microtubule lattice is responsible for the generation of larger damages, which further decrease microtubule stiffness. Strikingly, damaged microtubules were able to incorporate new tubulin dimers into their lattice and recover their initial stiffness. Our findings demonstrate that microtubules are ductile materials with self-healing properties, that their dynamics does not exclusively occur at their ends, and that their lattice plasticity enables the microtubules' adaptation to mechanical stresses. PMID:26343914

Microtubules self-repair in response to mechanical stress

NASA Astrophysics Data System (ADS)

Schaedel, Laura; John, Karin; Gaillard, Jérémie; Nachury, Maxence V.; Blanchoin, Laurent; Théry, Manuel

2015-11-01

Microtubules--which define the shape of axons, cilia and flagella, and provide tracks for intracellular transport--can be highly bent by intracellular forces, and microtubule structure and stiffness are thought to be affected by physical constraints. Yet how microtubules tolerate the vast forces exerted on them remains unknown. Here, by using a microfluidic device, we show that microtubule stiffness decreases incrementally with each cycle of bending and release. Similar to other cases of material fatigue, the concentration of mechanical stresses on pre-existing defects in the microtubule lattice is responsible for the generation of more extensive damage, which further decreases microtubule stiffness. Strikingly, damaged microtubules were able to incorporate new tubulin dimers into their lattice and recover their initial stiffness. Our findings demonstrate that microtubules are ductile materials with self-healing properties, that their dynamics does not exclusively occur at their ends, and that their lattice plasticity enables the microtubules' adaptation to mechanical stresses.

Microtubules self-repair in response to mechanical stress.

PubMed

Schaedel, Laura; John, Karin; Gaillard, Jérémie; Nachury, Maxence V; Blanchoin, Laurent; Théry, Manuel

2015-11-01

Microtubules--which define the shape of axons, cilia and flagella, and provide tracks for intracellular transport--can be highly bent by intracellular forces, and microtubule structure and stiffness are thought to be affected by physical constraints. Yet how microtubules tolerate the vast forces exerted on them remains unknown. Here, by using a microfluidic device, we show that microtubule stiffness decreases incrementally with each cycle of bending and release. Similar to other cases of material fatigue, the concentration of mechanical stresses on pre-existing defects in the microtubule lattice is responsible for the generation of more extensive damage, which further decreases microtubule stiffness. Strikingly, damaged microtubules were able to incorporate new tubulin dimers into their lattice and recover their initial stiffness. Our findings demonstrate that microtubules are ductile materials with self-healing properties, that their dynamics does not exclusively occur at their ends, and that their lattice plasticity enables the microtubules' adaptation to mechanical stresses.

Self-organized pseudo-graphene on grain boundaries in topological band insulators

NASA Astrophysics Data System (ADS)

Slager, Robert-Jan; Juričić, Vladimir; Lahtinen, Ville; Zaanen, Jan

2016-06-01

Semimetals are characterized by nodal band structures that give rise to exotic electronic properties. The stability of Dirac semimetals, such as graphene in two spatial dimensions, requires the presence of lattice symmetries, while akin to the surface states of topological band insulators, Weyl semimetals in three spatial dimensions are protected by band topology. Here we show that in the bulk of topological band insulators, self-organized topologically protected semimetals can emerge along a grain boundary, a ubiquitous extended lattice defect in any crystalline material. In addition to experimentally accessible electronic transport measurements, these states exhibit a valley anomaly in two dimensions influencing edge spin transport, whereas in three dimensions they appear as graphenelike states that may exhibit an odd-integer quantum Hall effect. The general mechanism underlying these semimetals—the hybridization of spinon modes bound to the grain boundary—suggests that topological semimetals can emerge in any topological material where lattice dislocations bind localized topological modes.

Defect propagation in one-, two-, and three-dimensional compounds doped by magnetic atoms

DOE PAGES

Furrer, A.; Podlesnyak, A.; Krämer, K. W.; ...

2014-10-29

Inelastic neutron scattering experiments were performed to study manganese(II) dimer excitations in the diluted one-, two-, and three-dimensional compounds CsMn xMg 1-xBr 3, K 2Mn xZn 1-xF 4, and KMn xZn 1-xF 3 (x≤0.10), respectively. The transitions from the ground-state singlet to the excited triplet, split into a doublet and a singlet due to the single-ion anisotropy, exhibit remarkable fine structures. These unusual features are attributed to local structural inhomogeneities induced by the dopant Mn atoms which act like lattice defects. Statistical models support the theoretically predicted decay of atomic displacements according to 1/r 2, 1/r, and constant (for three-,more » two-, and one-dimensional compounds, respectively) where r denotes the distance of the displaced atoms from the defect. In conclusion, the observed fine structures allow a direct determination of the local exchange interactions J, and the local intradimer distances R can be derived through the linear law dJ/dR.« less

Cooperation enhanced by indirect reciprocity in spatial prisoner's dilemma games for social P2P systems

NASA Astrophysics Data System (ADS)

Tian, Lin-Lin; Li, Ming-Chu; Wang, Zhen

2016-11-01

With the growing interest in social Peer-to-Peer (P2P) applications, relationships of individuals are further exploited to improve the performances of reputation systems. It is an on-going challenge to investigate how spatial reciprocity aids indirect reciprocity in sustaining cooperation in practical P2P environments. This paper describes the construction of an extended prisoner's dilemma game on square lattice networks with three strategies, i.e., defection, unconditional cooperation, and reciprocal cooperation. Reciprocators discriminate partners according to their reputations based on image scoring, where mistakes in judgment of reputations may occur. The independent structures of interaction and learning neighborhood are discussed, with respect to the situation in which learning environments differ from interaction networks. The simulation results have indicated that the incentive mechanism enhances cooperation better in structured peers than among a well-mixed population. Given the realistic condition of inaccurate reputation scores, defection is still successfully held down when the players interact and learn within the unified neighborhoods. Extensive simulations have further confirmed the positive impact of spatial structure on cooperation with different sizes of lattice neighborhoods. And similar conclusions can also be drawn on regular random networks and scale-free networks. Moreover, for the separated structures of the neighborhoods, the interaction network has a critical effect on the evolution dynamics of cooperation and learning environments only have weaker impacts on the process. Our findings further provide some insights concerning the evolution of collective behaviors in social systems.

The hydration structure at yttria-stabilized cubic zirconia (110)-water interface with sub-Ångström resolution

DOE PAGES

Hou, Binyang; Kim, Seunghyun; Kim, Taeho; ...

2016-06-15

The interfacial hydration structure of yttria-stabilized cubic zirconia (110) surface in contact with water was determined with ~0.5 Å resolution by high-resolution X-ray reflectivity measurement. The terminal layer shows a reduced electron density compared to the following substrate lattice layers, which indicates there are additional defects generated by metal depletion as well as intrinsic oxygen vacancies, both of which are apparently filled by water species. Above this top surface layer, two additional adsorbed layers are observed forming a characteristic interfacial hydration structure. The first adsorbed layer shows abnormally high density as pure water and likely includes metal species, whereas themore » second layer consists of pure water. The observed interfacial hydration structure seems responsible for local equilibration of the defective surface in water and eventually regulating the long-term degradation processes. As a result, the multitude of water interactions with the zirconia surface results in the complex but highly ordered interfacial structure constituting the reaction front.« less

Bulk Single Crystal-Like Structural and Magnetic Characteristics of Epitaxial Spinel Ferrite Thin Films with Elimination of Antiphase Boundaries.

PubMed

Singh, Amit V; Khodadadi, Behrouz; Mohammadi, Jamileh Beik; Keshavarz, Sahar; Mewes, Tim; Negi, Devendra Singh; Datta, Ranjan; Galazka, Zbigniew; Uecker, Reinhard; Gupta, Arunava

2017-08-01

Spinel ferrite NiFe 2 O 4 thin films have been grown on three isostructural substrates, MgAl 2 O 4 , MgGa 2 O 4 , and CoGa 2 O 4 using pulsed laser deposition. These substrates have lattice mismatches of 3.1%, 0.8%, and 0.2%, respectively, with NiFe 2 O 4 . As expected, the films grown on MgAl 2 O 4 substrate show the presence of the antiphase boundary defects. However, no antiphase boundaries (APBs) are observed for films grown on near-lattice-matched substrates MgGa 2 O 4 and CoGa 2 O 4 . This demonstrates that by using isostructural and lattice-matched substrates, the formation of APBs can be avoided in NiFe 2 O 4 thin films. Consequently, static and dynamic magnetic properties comparable with the bulk can be realized. Initial results indicate similar improvements in film quality and magnetic properties due to the elimination of APBs in other members of the spinel ferrite family, such as Fe 3 O 4 and CoFe 2 O 4 , which have similar crystallographic structure and lattice constants as NiFe 2 O 4 . © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Optimization of topological quantum algorithms using Lattice Surgery is hard

NASA Astrophysics Data System (ADS)

Herr, Daniel; Nori, Franco; Devitt, Simon

The traditional method for computation in the surface code or the Raussendorf model is the creation of holes or ''defects'' within the encoded lattice of qubits which are manipulated via topological braiding to enact logic gates. However, this is not the only way to achieve universal, fault-tolerant computation. In this work we turn attention to the Lattice Surgery representation, which realizes encoded logic operations without destroying the intrinsic 2D nearest-neighbor interactions sufficient for braided based logic and achieves universality without using defects for encoding information. In both braided and lattice surgery logic there are open questions regarding the compilation and resource optimization of quantum circuits. Optimization in braid-based logic is proving to be difficult to define and the classical complexity associated with this problem has yet to be determined. In the context of lattice surgery based logic, we can introduce an optimality condition, which corresponds to a circuit with lowest amount of physical qubit requirements, and prove that the complexity of optimizing the geometric (lattice surgery) representation of a quantum circuit is NP-hard.

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

Shao, Shuai; Wang, Jian

In this work, using the Cu–Ni (111) semi-coherent interface as a model system, we combine atomistic simulations and defect theory to reveal the relaxation mechanisms, structure, and properties of semi-coherent interfaces. By calculating the generalized stacking fault energy (GSFE) profile of the interface, two stable structures and a high-energy structure are located. During the relaxation, the regions that possess the stable structures expand and develop into coherent regions; the regions with high-energy structure shrink into the intersection of misfit dislocations (nodes). This process reduces the interface excess potential energy but increases the core energy of the misfit dislocations and nodes.more » The core width is dependent on the GSFE of the interface. The high-energy structure relaxes by relative rotation and dilatation between the crystals. The relative rotation is responsible for the spiral pattern at nodes. The relative dilatation is responsible for the creation of free volume at nodes, which facilitates the nodes’ structural transformation. Several node structures have been observed and analyzed. In conclusion, the various structures have significant impact on the plastic deformation in terms of lattice dislocation nucleation, as well as the point defect formation energies.« less

Defect-free atomic array formation using the Hungarian matching algorithm

NASA Astrophysics Data System (ADS)

Lee, Woojun; Kim, Hyosub; Ahn, Jaewook

2017-05-01

Deterministic loading of single atoms onto arbitrary two-dimensional lattice points has recently been demonstrated, where by dynamically controlling the optical-dipole potential, atoms from a probabilistically loaded lattice were relocated to target lattice points to form a zero-entropy atomic lattice. In this atom rearrangement, how to pair atoms with the target sites is a combinatorial optimization problem: brute-force methods search all possible combinations so the process is slow, while heuristic methods are time efficient but optimal solutions are not guaranteed. Here, we use the Hungarian matching algorithm as a fast and rigorous alternative to this problem of defect-free atomic lattice formation. Our approach utilizes an optimization cost function that restricts collision-free guiding paths so that atom loss due to collision is minimized during rearrangement. Experiments were performed with cold rubidium atoms that were trapped and guided with holographically controlled optical-dipole traps. The result of atom relocation from a partially filled 7 ×7 lattice to a 3 ×3 target lattice strongly agrees with the theoretical analysis: using the Hungarian algorithm minimizes the collisional and trespassing paths and results in improved performance, with over 50% higher success probability than the heuristic shortest-move method.

Atomistic-scale simulations of defect formation in graphene under noble gas ion irradiation

DOE PAGES

Yoon, Kichul; Rahnamoun, Ali; Swett, Jacob L.; ...

2016-08-17

Despite the frequent use of noble gas ion irradiation of graphene, the atomistic-scale details, including the effects of dose, energy, and ion bombardment species on defect formation, and the associated dynamic processes involved in the irradiations and subsequent relaxation have not yet been thoroughly studied. Here, we simulated the irradiation of graphene with noble gas ions and the subsequent effects of annealing. Lattice defects, including nanopores, were generated after the annealing of the irradiated graphene, which was the result of structural relaxation that allowed the vacancy-type defects to coalesce into a larger defect. Larger nanopores were generated by irradiation withmore » a series of heavier noble gas ions, due to a larger collision cross section that led to more detrimental effects in the graphene, and by a higher ion dose that increased the chance of displacing the carbon atoms from graphene. Overall trends in the evolution of defects with respect to a dose, as well as the defect characteristics, were in good agreement with experimental results. In addition, the statistics in the defect types generated by different irradiating ions suggested that the most frequently observed defect types were Stone-Thrower-Wales (STW) defects for He + irradiation and monovacancy (MV) defects for all other ion irradiations.« less

Lattice-Matched Semiconductor Layers on Single Crystalline Sapphire Substrate

NASA Technical Reports Server (NTRS)

Choi, Sang; King, Glen; Park, Yeonjoon

2009-01-01

SiGe is an important semiconductor alloy for high-speed field effect transistors (FETs), high-temperature thermoelectric devices, photovoltaic solar cells, and photon detectors. The growth of SiGe layer is difficult because SiGe alloys have different lattice constants from those of the common Si wafers, which leads to a high density of defects, including dislocations, micro-twins, cracks, and delaminations. This innovation utilizes newly developed rhombohedral epitaxy of cubic semiconductors on trigonal substrates in order to solve the lattice mismatch problem of SiGe by using trigonal single crystals like sapphire (Al2O3) as substrate to give a unique growth-orientation to the SiGe layer, which is automatically controlled at the interface upon sapphire (0001). This technology is different from previous silicon on insulator (SOI) or SGOI (SiGe on insulator) technologies that use amorphous SiO2 as the growth plane. A cubic semiconductor crystal is a special case of a rhombohedron with the inter-planar angle, alpha = 90 deg. With a mathematical transformation, all rhombohedrons can be described by trigonal crystal lattice structures. Therefore, all cubic lattice constants and crystal planes (hkl) s can be transformed into those of trigonal crystal parameters. These unique alignments enable a new opportunity of perfect lattice matching conditions, which can eliminate misfit dislocations. Previously, these atomic alignments were thought to be impossible or very difficult. With the invention of a new x-ray diffraction measurement method here, growth of cubic semiconductors on trigonal crystals became possible. This epitaxy and lattice-matching condition can be applied not only to SiGe (111)/sapphire (0001) substrate relations, but also to other crystal structures and other materials, including similar crystal structures which have pointgroup rotational symmetries by 120 because the cubic (111) direction has 120 rotational symmetry. The use of slightly miscut (less than plus or minus 10 deg.) sapphire (0001) substrate can be used to improve epitaxial relationships better by providing attractive atomic steps in the epitaxial process.

Defect chemistry and characterization of Hg sub 1x Cd sub x Te

NASA Technical Reports Server (NTRS)

Vydyanath, H. R.

1982-01-01

Single crystal samples of undoped and doped Hg sub 1-x Cd sub x Te were annealed at varying temperatures and partial pressures of Hg. Hall effect and mobility measurements were carried out on these samples after quenching to room temperature. Based on the variation of the carrier concentration and the carrier mobility as a function of the partial pressure of Hg temperature, and dopant concentration, defect models were established for the doped and the undoped crystals. These models indicate that the native acceptor defects in both Hg0.8Cd0.2Te and Hg0.6Cd0.4Te doubly ionized and the native donor defects are negligible in concentration, implying that p to n conversion in these alloys occurs due only to residual donors. Incorporation mechanism of copper, indium, iodine, and phosphorus were investigated. A large concentration of indium is found to be paired with the native acceptor defects. Results on crystals doped with phosphorus indicate that phosphorus behaves amphoterically, acting as a donor on Hg lattice sites and as an acceptor intersitially on Te lattice sites. A majority of the phosphorus is found to be present as neutral species formed from the pairing reaction between phosphorus on Hg lattice sites and phosphorus in interstitial sites. Equilibrium constants for the intrinsic excitation reaction, as well as for the incorporation of the different dopants and the native acceptor defects were established.

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.

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

Zhang, Yanwen; Jin, Ke; Xue, Haizhou

We report that historically, alloy development with better radiation performance has been focused on traditional alloys with one or two principal element(s) and minor alloying elements, where enhanced radiation resistance depends on microstructural or nanoscale features to mitigate displacement damage. In sharp contrast to traditional alloys, recent advances of single-phase concentrated solid solution alloys (SP-CSAs) have opened up new frontiers in materials research. In these alloys, a random arrangement of multiple elemental species on a crystalline lattice results in disordered local chemical environments and unique site-to-site lattice distortions. Based on closely integrated computational and experimental studies using a novel setmore » of SP-CSAs in a face-centered cubic structure, we have explicitly demonstrated that increasing chemical disorder can lead to a substantial reduction in electron mean free paths, as well as electrical and thermal conductivity, which results in slower heat dissipation in SP-CSAs. The chemical disorder also has a significant impact on defect evolution under ion irradiation. Considerable improvement in radiation resistance is observed with increasing chemical disorder at electronic and atomic levels. Finally, the insights into defect dynamics may provide a basis for understanding elemental effects on evolution of radiation damage in irradiated materials and may inspire new design principles of radiation-tolerant structural alloys for advanced energy systems.« less

Effect of sintering temperature of Ce3+-doped Lu3Al5O12 phosphors on light emission and properties of crystal structure for white-light-emitting diodes

NASA Astrophysics Data System (ADS)

Koizumi, Hiroshi; Watabe, Junya; Sugiyama, Shin; Hirabayashi, Hideaki; Homma, Tetsuya

2018-06-01

The effect of the sintering temperature of Ce3+-doped Lu3Al5O12 (Ce-LuAG) phosphors on the emission and properties of the crystal structure was studied. A cathodoluminescence peak at 317 nm, which was assigned to lattice defects, was exhibited in addition to emission peaks at 508 and 540 nm for the Ce-LuAG phosphors. The intensities of the 317 nm emission peak for the phosphors with mean particle diameters of 5.0 and 10.0 µm formed at a low sintering temperature of 1430 °C were higher than those for the phosphors with mean particle diameters of 18.0 and 20.5 µm formed at a high sintering temperature of 1550 °C. In contrast, the electroluminescence spectra for fabricated white-light-emitting diodes (LEDs) using the phosphors revealed that the intensity of the peak at 540 nm was strong for the mean particle diameters of 18.0 and 20.5 µm. The intensity of the 540 nm peak, which is attributed to the 4f→5d transition of the Ce3+ activator, showed a dependence on the sintering temperature. The relationship between the optical properties and the lattice defects is discussed.

Lattice disorder produced in GaN by He-ion implantation

NASA Astrophysics Data System (ADS)

Han, Yi; Peng, Jinxin; Li, Bingsheng; Wang, Zhiguang; Wei, Kongfang; Shen, Tielong; Sun, Jianrong; Zhang, Limin; Yao, Cunfeng; Gao, Ning; Gao, Xing; Pang, Lilong; Zhu, Yabin; Chang, Hailong; Cui, Minghuan; Luo, Peng; Sheng, Yanbin; Zhang, Hongpeng; Zhang, Li; Fang, Xuesong; Zhao, Sixiang; Jin, Jin; Huang, Yuxuan; Liu, Chao; Tai, Pengfei; Wang, Dong; He, Wenhao

2017-09-01

The lattice disorders induced by He-ion implantation in GaN epitaxial films to fluences of 2 × 1016, 5 × 1016 and 1 × 1017 cm-2 at room temperature (RT) have been investigated by a combination of Raman spectroscopy, high-resolution X-ray diffraction (HRXRD), nano-indentation, and transmission electron microscopy (TEM). The experimental results present that Raman intensity decreases with increasing fluence. Raman frequency "red shift" occurs after He-ion implantation. Strain increases with increasing fluence. The hardness of the highly damaged layer increases monotonically with increasing fluence. Microstructural results demonstrate that the width of the damage band and the number density of observed dislocation loops increases with increasing fluence. High-resolution TEM images exhibit that He-ion implantation lead to the formation of planar defects and most of the lattice defects are of interstitial-type basal loops. The relationships of Raman intensity, lattice strain, swelling and hardness with He-implantation-induced lattice disorders are discussed.

Irradiation effects and micro-structural changes in large grain uranium dioxide fuel investigated by micro-beam X-ray diffraction

NASA Astrophysics Data System (ADS)

Mieszczynski, C.; Kuri, G.; Degueldre, C.; Martin, M.; Bertsch, J.; Borca, C. N.; Grolimund, D.; Delafoy, Ch.; Simoni, E.

2014-01-01

Microstructural changes in a set of commercial grade UO2 fuel samples have been investigated using synchrotron based micro-focused X-ray fluorescence (μ-XRF) and X-ray diffraction (μ-XRD) techniques. The results are associated with conventional UO2 materials and relatively larger grain chromia-doped UO2 fuels, irradiated in a commercial light water reactor plant (average burn-up: 40 MW d kg-1). The lattice parameters of UO2 in fresh and irradiated specimens have been measured and compared with theoretical predictions. In the pristine state, the doped fuel has a somewhat smaller lattice parameter than the standard UO2 as a result of chromia doping. Increase in micro-strain and lattice parameter in irradiated materials is highlighted. All irradiated samples behave in a similar manner with UO2 lattice expansion occurring upon irradiation, where any Cr induced effect seems insignificant and accumulated lattice defects prevail. Elastic strain energy densities in the irradiated fuels are also evaluated based on the UO2 crystal lattice strain and non-uniform strain. The μ-XRD patterns further allow the evaluation of the crystalline domain size and sub-grain formation at different locations of the irradiated UO2 pellets.

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.

Designing defect-based qubit candidates in wide-gap binary semiconductors for solid-state quantum technologies

NASA Astrophysics Data System (ADS)

Seo, Hosung; Ma, He; Govoni, Marco; Galli, Giulia

2017-12-01

The development of novel quantum bits is key to extending the scope of solid-state quantum-information science and technology. Using first-principles calculations, we propose that large metal ion-vacancy pairs are promising qubit candidates in two binary crystals: 4 H -SiC and w -AlN. In particular, we found that the formation of neutral Hf- and Zr-vacancy pairs is energetically favorable in both solids; these defects have spin-triplet ground states, with electronic structures similar to those of the diamond nitrogen-vacancy center and the SiC divacancy. Interestingly, they exhibit different spin-strain coupling characteristics, and the nature of heavy metal ions may allow for easy defect implantation in desired lattice locations and ensure stability against defect diffusion. To support future experimental identification of the proposed defects, we report predictions of their optical zero-phonon line, zero-field splitting, and hyperfine parameters. The defect design concept identified here may be generalized to other binary semiconductors to facilitate the exploration of new solid-state qubits.

Probing localized strain in solution-derived YB a2C u3O7 -δ nanocomposite thin films

NASA Astrophysics Data System (ADS)

Guzman, Roger; Gazquez, Jaume; Mundet, Bernat; Coll, Mariona; Obradors, Xavier; Puig, Teresa

2017-07-01

Enhanced pinning due to nanoscale strain is unique to the high-Tc cuprates, where pairing may be modified with lattice distortion. Therefore a comprehensive understanding of the defect landscape is required for a broad range of applications. However, determining the type and distribution of defects and their associated strain constitutes a critical task, and for this aim, real-space techniques for atomic resolution characterization are necessary. Here, we use scanning transmission electron microscopy (STEM) to study the atomic structure of individual defects of solution-derived YB a2C u3O7 (YBCO) nanocomposites, where the inclusion of incoherent secondary phase nanoparticles within the YBCO matrix dramatically increases the density of Y1B a2C u4O8 (Y124) intergrowths, the commonest defect in YBCO thin films. The formation of the Y124 is found to trigger a concatenation of strain-derived interactions with other defects and the concomitant nucleation of intrinsic defects, which weave a web of randomly distributed nanostrained regions that profoundly transform the vortex-pinning landscape of the YBCO nanocomposite thin films.

A highly-sensitive label-free biosensor based on two dimensional photonic crystals with negative refraction

NASA Astrophysics Data System (ADS)

Malmir, Narges; Fasihi, Kiazand

2017-11-01

In this work, we present a novel high-sensitive optical label-free biosensor based on a two-dimensional photonic crystal (2D PC). The suggested structure is composed of a negative refraction structure in a hexagonal lattice PC, along with a positive refraction structure which is arranged in a square lattice PC. The frequency shift of the transmission peak is measured respect to the changes of refractive indices of the studied materials (the blood plasma, water, dry air and normal air). The studied materials are filled into a W1 line-defect waveguide which is located in the PC structure with positive refraction (the microfluidic nanochannel). Our numerical simulations, which are based on finite-difference time-domain (FDTD) method, show that in the proposed structure, a sensitivity about 1100 nm/RIU and a transmission efficiency more than 75% can be achieved. With this design, to the best of our knowledge, the obtained sensitivity and the transmission efficiency are one of the highest values in the reported PC label-free biosensors.

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

Skupov, A. V., E-mail: skav10@mail.ru

TRISQD software is developed for the computer simulation of processes in which radiation defects are formed under the corpuscular irradiation of semiconductor heterostructures with lenticular nanoinclusions of various shapes. The computer program is used to study defect-formation processes in p-i-n diodes with the i region having a built-in 20-period lattice of self-assembled Ge(Si) nanoislands formed under irradiation with high-energy neutrons. It is found that the fraction of Ge(Si) nanoislands in which point radiation defects are formed under the impact of atomic-displacement cascades is ≤3% of their total number in the lattice. More than 94% of the defects are localized inmore » the bulk of the p, n, and i regions of the diode and in silicon layers that separate sheets of Ge(Si) nanoislands.« less

Thermal conductivity of tungsten: Effects of plasma-related structural defects from molecular-dynamics simulations

NASA Astrophysics Data System (ADS)

Hu, Lin; Wirth, Brian D.; Maroudas, Dimitrios

2017-08-01

We report results on the lattice thermal conductivities of tungsten single crystals containing nanoscale-sized pores or voids and helium (He) nanobubbles as a function of void/bubble size and gas pressure in the He bubbles based on molecular-dynamics simulations. For reference, we calculated lattice thermal conductivities of perfect tungsten single crystals along different crystallographic directions at room temperature and found them to be about 10% of the overall thermal conductivity of tungsten with a weak dependence on the heat flux direction. The presence of nanoscale voids in the crystal causes a significant reduction in its lattice thermal conductivity, which decreases with increasing void size. Filling the voids with He to form He nanobubbles and increasing the bubble pressure leads to further significant reduction of the tungsten lattice thermal conductivity, down to ˜20% of that of the perfect crystal. The anisotropy in heat conduction remains weak for tungsten single crystals containing nanoscale-sized voids and He nanobubbles throughout the pressure range examined. Analysis of the pressure and atomic displacement fields in the crystalline region that surrounds the He nanobubbles reveals that the significant reduction of tungsten lattice thermal conductivity in this region is due to phonon scattering from the nanobubbles, as well as lattice deformation around the nanobubbles and formation of lattice imperfections at higher bubble pressure.

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).

Effective bichromatic potential for ultra-high Q-factor photonic crystal slab cavities

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

Alpeggiani, Filippo, E-mail: filippo.alpeggiani01@ateneopv.it; Andreani, Lucio Claudio; Gerace, Dario

2015-12-28

We introduce a confinement mechanism in photonic crystal slab cavities, which relies on the superposition of two incommensurate one-dimensional lattices in a line-defect waveguide. It is shown that the resulting photonic profile realizes an effective quasi-periodic bichromatic potential for the electromagnetic field confinement yielding extremely high quality (Q) factor nanocavities, while simultaneously keeping the mode volume close to the diffraction limit. We apply these concepts to pillar- and hole-based photonic crystal slab cavities, respectively, and a Q-factor improvement by over an order of magnitude is shown over existing designs, especially in pillar-based structures. Thanks to the generality and easy adaptationmore » of such confinement mechanism to a broad class of cavity designs and photonic lattices, this work opens interesting routes for applications where enhanced light–matter interaction in photonic crystal structures is required.« less

Lattice dynamics and the nature of structural transitions in organolead halide perovskites

DOE PAGES

Comin, Riccardo; Crawford, Michael K.; Said, Ayman H.; ...

2016-09-09

Organolead halide perovskites are a family of hybrid organic-inorganic compounds whose remark- able optoelectronic properties have been under intensive scrutiny in recent years. Here we use inelastic X-ray scattering to study low-energy lattice excitations in single crystals of methylammonium lead iodide and bromide perovskites. Our ndings conrm the displacive nature of the cubic-to- tetragonal phase transition, which is further shown, using neutron and x-ray diraction, to be close to a tricritical point. The experimental sound speed, around 100-200 m/s, suggests that electron- phonon scattering is likely a limiting factor for further improvements in carrier mobility. Lastly, we detect quasistatic symmetry-breakingmore » nanodomains persisting well into the high-temperature cubic phase, possibly stabilized by local defects. These ndings reveal key structural properties of these materials, but also bear important implications for carrier dynamics across an extended temperature range relevant for photovoltaic applications.« less

Lattice dynamics and the nature of structural transitions in organolead halide perovskites

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

Comin, Riccardo; Crawford, Michael K.; Said, Ayman H.

Organolead halide perovskites are a family of hybrid organic-inorganic compounds whose remark- able optoelectronic properties have been under intensive scrutiny in recent years. Here we use inelastic X-ray scattering to study low-energy lattice excitations in single crystals of methylammonium lead iodide and bromide perovskites. Our ndings conrm the displacive nature of the cubic-to- tetragonal phase transition, which is further shown, using neutron and x-ray diraction, to be close to a tricritical point. The experimental sound speed, around 100-200 m/s, suggests that electron- phonon scattering is likely a limiting factor for further improvements in carrier mobility. Lastly, we detect quasistatic symmetry-breakingmore » nanodomains persisting well into the high-temperature cubic phase, possibly stabilized by local defects. These ndings reveal key structural properties of these materials, but also bear important implications for carrier dynamics across an extended temperature range relevant for photovoltaic applications.« less

Growth of heterostructures on InAs for high mobility device applications

NASA Astrophysics Data System (ADS)

Contreras-Guerrero, R.; Wang, S.; Edirisooriya, M.; Priyantha, W.; Rojas-Ramirez, J. S.; Bhuwalka, K.; Doornbos, G.; Holland, M.; Oxland, R.; Vellianitis, G.; Van Dal, M.; Duriez, B.; Passlack, M.; Diaz, C. H.; Droopad, R.

2013-09-01

The growth of heterostructures lattice matched to InAs(100) substrates for high mobility electronic devices has been investigated. The oxide removal process and homoepitaxial nucleation depends on the deposition parameters to avoid the formation of surface defects that can propagate through the structure during growth which can result in degraded device performance. The growth parameters for InAs homoepitaxy were found to be within an extremely narrow range when using As4 with a slight increase using As2. High structural quality lattice matched AlAsxSb1-x buffer layer was grown on InAs(100) substrates using a digital growth technique with the AlAs mole fraction adjusted by varying the incident As flux. Using the AlAsxSb1-x buffer layer, the transport properties of thin InAs channel layers were determined on conducting native substrates.

Electrochemical-mechanical coupling in composite planar structures that integrate flow channels and ion-conducting membranes

DOE PAGES

Euser, Bryan Jeffry; Zhu, Huayang; Berger, John; ...

2017-01-01

Ceramic oxygen-transport membranes, such as the doped perovskite La 0.6Sr 0.4Co 0.8Fe 0.2O 3-δ(LSCF6482) considered in the present paper, are effective in applications such as air separation. The present paper considers a planar configuration that is composed of a thin (order tens of microns) ion-transport membrane, a relatively thick (order millimeter) porous-ceramic support structure, and millimeter-scale oxygen-collection flow channels. The lattice-scale strain associated with charged defects (oxygen vacancies and small polarons) within ion-transport membranes causes macroscopic stress that could distort or damage the assembly. The modeling approach is based on an extended twodimensional Nernst–Planck–Poisson (NPP) formulation that is developed andmore » applied to evaluate the effects of chemically induced stress within a planar oxygen-separation assembly. The computational model predicts two-dimensional distributions of steady-state defect concentrations, electrostatic potentials, and stress. Parameter studies consider the effects of support-membrane dimensions, materials mechanical properties, and operating conditions. Although the stress is found to have a negligible influence on the defect transport, the defect transport is found to significantly affect the stress distributions. Such results can play important roles in the design and development of planar ion-transport membranes and their support structures.« less

Photonic slab heterostructures based on opals

NASA Astrophysics Data System (ADS)

Palacios-Lidon, Elisa; Galisteo-Lopez, Juan F.; Juarez, Beatriz H.; Lopez, Cefe

2004-09-01

In this paper the fabrication of photonic slab heterostructures based on artificial opals is presented. The innovated method combines high-quality thin-films growing of opals and silica infiltration by Chemical Vapor Deposition through a multi-step process. By varying structure parameters, such as lattice constant, sample thickness or refractive index, different heterostructures have been obtained. The optical study of these systems, carried out by reflectance and transmittance measurements, shows that the prepared samples are of high quality further confirmed by Scanning Electron Microscopy micrographs. The proposed novel method for sample preparation allows a high control of the involved structure parameters, giving the possibility of tunning their photonic behavior. Special attention in the optical response of these materials has been addressed to the study of planar defects embedded in opals, due to their importance in different photonic fields and future technological applications. Reflectance and transmission measurements show a sharp resonance due to localized states associated with the presence of planar defects. A detailed study of the defect mode position and its dependance on defect thickness and on the surrounding photonic crystal is presented as well as evidence showing the scalability of the problem. Finally, it is also concluded that the proposed method is cheap and versatile allowing the preparation of opal-based complex structures.

Lattice structures and electronic properties of CIGS/CdS interface: First-principles calculations

NASA Astrophysics Data System (ADS)

Tang, Fu-Ling; Liu, Ran; Xue, Hong-Tao; Lu, Wen-Jiang; Feng, Yu-Dong; Rui, Zhi-Yuan; Huang, Min

2014-07-01

Using first-principles calculations within density functional theory, we study the atomic structures and electronic properties of the perfect and defective (2VCu+InCu) CuInGaSe2/CdS interfaces theoretically, especially the interface states. We find that the local lattice structure of (2VCu+InCu) interface is somewhat disorganized. By analyzing the local density of states projected on several atomic layers of the two interfaces models, we find that for the (2VCu+InCu) interface the interface states near the Fermi level in CuInGaSe2 and CdS band gap regions are mainly composed of interfacial Se-4p, Cu-3d and S-3p orbitals, while for the perfect interface there are no clear interface states in the CuInGaSe2 region but only some interface states which are mainly composed of S-3p orbitals in the valance band of CdS region.

Studies of O18 impurity trapping at interstitial dislocation loops in ion implanted Fe (1 1 0) by ion channeling and ab initio calculations

NASA Astrophysics Data System (ADS)

Mathayan, Vairavel; Kothalamuthu, Saravanan; Gnanasekaran, Jaiganesh; Balakrishnan, Sundaravel; Panigrahi, Binaykumar

2018-01-01

The O18 and self ions are implanted at same depth in Fe (1 1 0) crystal and annealed to study the oxygen trapping under excess self interstitial defects. Rutherford backscattering spectrometry, nuclear reaction analysis and channeling measurements have been performed to determine the lattice site position of O18. The presence of dislocation loops is confirmed by energy-dependent dechanneling parameter measurements. From the tilt angular scans of Fe and O18 signals along 〈1 0 0〉, 〈1 1 0〉 axes, O18 is found to be displaced 0.2 Å from tetrahedral towards octahedral interstitial site in O18. Similar lattice site location of oxygen with the displacement of 0.37 Å is predicted by density functional theory calculations for the interaction of oxygen with 〈1 0 0〉 interstitial dislocation loop structure. Our results provide strong evidence on oxygen trapping at interstitial dislocation loops in the presence of excess interstitial defects in iron.

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

Nayak, Vikas; Verma, U. P.

Quantum mechanical based first principle calculations have been employed to obtain the unit cell lattice parameters of mercury thiogallate (HgGa{sub 2}S{sub 4}) in defect stannite structure for the first time. For this, we treated HgGa{sub 2}S{sub 4} in two different types of site symmetries in the same space group. In both the cases obtained unit cell parameters are same, which shows the accuracy of present approach. The electronic band structures show the semiconducting behavior in both the cases. The density of states plot are also studied and discussed.

Effect of a Nitrogen Impurity on the Fundamental Raman Band of Diamond Single Crystals

NASA Astrophysics Data System (ADS)

Gusakov, G. A.; Samtsov, M. P.; Voropay, E. S.

2018-05-01

The effect of nitrogen defects in natural and synthetic diamond single crystals on the position and half-width of the fundamental Raman band was investigated. Samples containing the main types of nitrogen lattice defects at impurity contents of 1-1500 ppm were studied. The parameters of the Stokes and anti-Stokes components in Raman spectra of crystals situated in a cell with distilled water to minimize the influence of heating by the exciting laser radiation were analyzed to determine the effect of a nitrogen impurity in the diamond crystal lattice. It was shown that an increase of impurity atoms in the crystals in the studied concentration range resulted in broadening of the Raman band from 1.61 to 2.85 cm-1 and shifting of the maximum to lower frequency from 1332.65 to 1332.3 cm-1. The observed effect was directly proportional to the impurity concentration and depended on the form of the impurity incorporated into the diamond lattice. It was found that the changes in the position and half-width of the fundamental Raman band for diamond were consistent with the magnitude of crystal lattice distortions due to the presence of impurity defects and obeyed the Gruneisen law.

Epitaxial Growth of beta-Silicon Carbide (SiC) on a Compliant Substrate via Chemical Vapor Deposition (CVD)

NASA Technical Reports Server (NTRS)

Mitchell, Sharanda L.

1996-01-01

Many lattice defects have been attributed to the lattice mismatch and the difference in the thermal coefficient of expansion between SiC and silicon (Si). Stacking faults, twins and antiphase boundaries are some of the lattice defects found in these SiC films. These defects may be a partial cause of the disappointing performance reported for the prototype devices fabricated from beta-SiC films. The objective of this research is to relieve some of the thermal stress due to lattice mismatch when SiC is epitaxially grown on Si. The compliant substrate is a silicon membrane 2-4 microns thick. The CVD process includes the buffer layer which is grown at 1360 C followed by a very thin epitaxial growth of SiC. Then the temperature is raised to 1500 C for the subsequent growth of SiC. Since silicon melts at 1415 C, the SiC will be grown on molten Silicon which is absorbed by a porous graphite susceptor eliminating the SiC/Si interface. We suspect that this buffer layer will yield less stressed material to help in the epitaxial growth of SiC.

Computer modelling of BaY2F8: defect structure, rare earth doping and optical behaviour

NASA Astrophysics Data System (ADS)

Amaral, J. B.; Couto Dos Santos, M. A.; Valerio, M. E. G.; Jackson, R. A.

2005-10-01

BaY2F8, when doped with rare earth elements, is a material of interest in the development of solid-state laser systems, especially for use in the infrared region. This paper presents the application of a computational technique, which combines atomistic modelling and crystal field calculations, in a study of rare earth doping of the material. Atomistic modelling is used to calculate the intrinsic defect structure and the symmetry and detailed geometry of the dopant ion-host lattice system, and this information is then used to calculate the crystal field parameters, which are an important indicator in assessing the optical behaviour of the dopant-crystal system. Energy levels are then calculated for the Dy3+-substituted material, and comparisons with the results of recent experimental work are made.

Understanding and Curing Structural Defects in Colloidal GaAs Nanocrystals

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

Srivastava, Vishwas; Liu, Wenyong; Janke, Eric M.

2017-02-22

Nearly three decades since the first report on the synthesis of colloidal GaAs nanocrystals (NCs), the preparation and properties of this material remain highly controversial. Traditional synthetic routes either fail to produce the GaAs phase or result in materials that do not show expected optical properties such as excitonic transitions. In this work, we demonstrate a variety of synthetic routes toward crystalline GaAs NCs. By using a combination of Raman, EXAFS and transient absorption spectroscopies, we conclude that unusual optical properties of 2 colloidal GaAs NCs can be related to the presence of vacancies and lattice disorder. We introduce novelmore » molten salt based annealing approach to alleviate these structural defects and show the emergence of size-dependent excitonic transitions in colloidal GaAs quantum dots.« less

Coincident site lattice-matched growth of semiconductors on substrates using compliant buffer layers

DOEpatents

Norman, Andrew

2016-08-23

A method of producing semiconductor materials and devices that incorporate the semiconductor materials are provided. In particular, a method is provided of producing a semiconductor material, such as a III-V semiconductor, on a silicon substrate using a compliant buffer layer, and devices such as photovoltaic cells that incorporate the semiconductor materials. The compliant buffer material and semiconductor materials may be deposited using coincident site lattice-matching epitaxy, resulting in a close degree of lattice matching between the substrate material and deposited material for a wide variety of material compositions. The coincident site lattice matching epitaxial process, as well as the use of a ductile buffer material, reduce the internal stresses and associated crystal defects within the deposited semiconductor materials fabricated using the disclosed method. As a result, the semiconductor devices provided herein possess enhanced performance characteristics due to a relatively low density of crystal defects.

PVA/NaCl/MgO nanocomposites-microstructural analysis by whole pattern fitting method

NASA Astrophysics Data System (ADS)

Prashanth, K. S.; Mahesh, S. S.; Prakash, M. B. Nanda; Somashekar, R.; Nagabhushana, B. M.

2018-04-01

The nanofillers in the macromolecular matrix have displayed noteworthy changes in the structure and reactivity of the polymer nanocomposites. Novel functional materials usually consist of defects and are largely disordered. The intriguing properties of these materials are often attributed to defects. X-ray line profiles from powder diffraction reveal the quantitative information about size distribution and shape of diffracting domains which governs the contribution from small conventional X-ray diffraction (XRD) techniques to enumerate the microstructural information. In this study the MgO nanoparticles were prepared by solution combustion method and PVA/NaCl/MgO nanocomposite films were synthesized by the solvent cast method. Microstructural parameters viz crystal defects like stacking faults and twin faults, compositional inhomogeneity, crystallite size and lattice strain (g in %), were extracted using whole pattern fitting method.

Displacement Cascade Damage Production in Metals

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

Stoller, Roger E; Malerba, Lorenzo; Nordlund, Kai

Radiation-induced changes in microstructure and mechanical properties in structural materials are the result of a complex set of physical processes initiated by the collision between an energetic particle (neutron or ion) and an atom in the lattice. This primary damage event is called an atomic displacement cascade. The simplest description of a displacement cascade is to view it as a series of many billiard-ball-like elastic collisions among the atoms in the material. This chapter describes the formation and evolution of this primary radiation damage mechanism to provide an overview of how stable defects are formed by displacement cascades, as wellmore » as the nature and morphology of the defects themselves. The impact of the relevant variables such as cascade energy and irradiation temperature is discussed, and defect formation in different materials is compared.« less

Effects of partial La filling and Sb vacancy defects on CoS b 3 skutterudites

DOE PAGES

Hu, Chongze; Zeng, Xiaoyu; Liu, Yufei; ...

2017-04-25

Over the past decade, the open frame ("cagey") structure of CoSb 3 skutterudite has invited intensive filling studies with various rare-earth elements for delivering state-of-the-art mid-temperature thermoelectric performance. In order to rationalize previously reported experimental results and provide new insight into the underexplored roles of La fillers and Sb vacancies, ab initio density functional theory studies, along with semi-classical Boltzmann transport theory calculations, are performed for pristine CoSb 3 of different lattice settings and La-filled CoSb 3 with and without Sb s mono- and di-vacancy defects. We examine the effects of van der Waals (vdW) interactions, spin-orbit coupling (SOC), spinmore » polarization, partial La-filling, and Sb vacancy defects on the structural, electronic, and thermoelectric properties. The vdW interactions profoundly affect the lattice constant, which in turn affects the band gap. The SOC shows minor effects on the electronic and thermoelectric properties. The peculiar quasi-Dirac band in the pristine CoSb 3 largely survives La filling but not Sb vacancies, which instead introduce dispersive bands in the band gap region. Importantly, the band structure, density of states, and Fermi surface of La-filled CoSb 3 are significantly spin polarized, giving rise to spin-dependent thermoelectric properties. Seebeck coefficients directly calculated as a function of chemical potential are interpreted in connection with the electronic structures. Temperature-dependent Seebeck coefficients derived for the experimentally studied materials agree well with available experimental data. Seebeck coefficients obtained as a function of charge carrier concentration corroborate a thermoelectrically favorable role at high filling fractions played by the electron/hole pockets on the Fermi surface associated with the degenerate valleys/hills in the conduction/valence bands, respectively. Our results serve to advance the understanding of CoSb 3 skutterudite, a class of materials with important fundamental and application implications for thermoelectrics and spintronics.« less

Effects of partial La filling and Sb vacancy defects on CoS b 3 skutterudites

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

Hu, Chongze; Zeng, Xiaoyu; Liu, Yufei

Over the past decade, the open frame ("cagey") structure of CoSb 3 skutterudite has invited intensive filling studies with various rare-earth elements for delivering state-of-the-art mid-temperature thermoelectric performance. In order to rationalize previously reported experimental results and provide new insight into the underexplored roles of La fillers and Sb vacancies, ab initio density functional theory studies, along with semi-classical Boltzmann transport theory calculations, are performed for pristine CoSb 3 of different lattice settings and La-filled CoSb 3 with and without Sb s mono- and di-vacancy defects. We examine the effects of van der Waals (vdW) interactions, spin-orbit coupling (SOC), spinmore » polarization, partial La-filling, and Sb vacancy defects on the structural, electronic, and thermoelectric properties. The vdW interactions profoundly affect the lattice constant, which in turn affects the band gap. The SOC shows minor effects on the electronic and thermoelectric properties. The peculiar quasi-Dirac band in the pristine CoSb 3 largely survives La filling but not Sb vacancies, which instead introduce dispersive bands in the band gap region. Importantly, the band structure, density of states, and Fermi surface of La-filled CoSb 3 are significantly spin polarized, giving rise to spin-dependent thermoelectric properties. Seebeck coefficients directly calculated as a function of chemical potential are interpreted in connection with the electronic structures. Temperature-dependent Seebeck coefficients derived for the experimentally studied materials agree well with available experimental data. Seebeck coefficients obtained as a function of charge carrier concentration corroborate a thermoelectrically favorable role at high filling fractions played by the electron/hole pockets on the Fermi surface associated with the degenerate valleys/hills in the conduction/valence bands, respectively. Our results serve to advance the understanding of CoSb 3 skutterudite, a class of materials with important fundamental and application implications for thermoelectrics and spintronics.« less

Versatile buffer layer architectures based on Ge1-xSnx alloys

NASA Astrophysics Data System (ADS)

Roucka, R.; Tolle, J.; Cook, C.; Chizmeshya, A. V. G.; Kouvetakis, J.; D'Costa, V.; Menendez, J.; Chen, Zhihao D.; Zollner, S.

2005-05-01

We describe methodologies for integration of compound semiconductors with Si via buffer layers and templates based on the GeSn system. These layers exhibit atomically flat surface morphologies, low defect densities, tunable thermal expansion coefficients, and unique ductile properties, which enable them to readily absorb differential stresses produced by mismatched overlayers. They also provide a continuous selection of lattice parameters higher than that of Ge, which allows lattice matching with technologically useful III-V compounds. Using this approach we have demonstrated growth of GaAs, GeSiSn, and pure Ge layers at low temperatures on Si(100). These materials display extremely high-quality structural, morphological, and optical properties opening the possibility of versatile integration schemes directly on silicon.

Semantic modeling of the structural and process entities during plastic deformation of crystals and rocks

NASA Astrophysics Data System (ADS)

Babaie, Hassan; Davarpanah, Armita

2016-04-01

We are semantically modeling the structural and dynamic process components of the plastic deformation of minerals and rocks in the Plastic Deformation Ontology (PDO). Applying the Ontology of Physics in Biology, the PDO classifies the spatial entities that participate in the diverse processes of plastic deformation into the Physical_Plastic_Deformation_Entity and Nonphysical_Plastic_Deformation_Entity classes. The Material_Physical_Plastic_Deformation_Entity class includes things such as microstructures, lattice defects, atoms, liquid, and grain boundaries, and the Immaterial_Physical_Plastic_Deformation_Entity class includes vacancies in crystals and voids along mineral grain boundaries. The objects under the many subclasses of these classes (e.g., crystal, lattice defect, layering) have spatial parts that are related to each other through taxonomic (e.g., Line_Defect isA Lattice_Defect), structural (mereological, e.g., Twin_Plane partOf Twin), spatial-topological (e.g., Vacancy adjacentTo Atom, Fluid locatedAlong Grain_Boundary), and domain specific (e.g., displaces, Fluid crystallizes Dissolved_Ion, Void existsAlong Grain_Boundary) relationships. The dynamic aspect of the plastic deformation is modeled under the dynamical Process_Entity class that subsumes classes such as Recrystallization and Pressure_Solution that define the flow of energy amongst the physical entities. The values of the dynamical state properties of the physical entities (e.g., Chemical_Potential, Temperature, Particle_Velocity) change while they take part in the deformational processes such as Diffusion and Dislocation_Glide. The process entities have temporal parts (phases) that are related to each other through temporal relations such as precedes, isSubprocessOf, and overlaps. The properties of the physical entities, defined under the Physical_Property class, change as they participate in the plastic deformational processes. The properties are categorized into dynamical, constitutive, spatial, temporal, statistical, and thermodynamical. The dynamical properties, categorized under the Dynamical_Rate_Property and Dynamical_State_Property classes, subsume different classes of properties (e.g., Fluid_Flow_Rate, Temperature, Chemical_Potential, Displacement, Electrical_Charge) based on the physical domain (e.g., fluid, heat, chemical, solid, electrical). The properties are related to the objects under the Physical_Entity class through diverse object type (e.g., physicalPropertyOf) and data type (e.g., Fluid_Pressure unit 'MPa') properties. The changes of the dynamical properties of the physical entities, described by the empirical laws (equations) modeled by experimental structural geologists, are modeled through the Physical_Property_Dependency class that subsumes the more specialized constitutive, kinetic, and thermodynamic expressions of the relationships among the dynamic properties. Annotation based on the PDO will make it possible to integrate and reuse experimental plastic deformation data, knowledge, and simulation models, and conduct semantic-based search of the source data originating from different rock testing laboratories.

International conference on defects in insulating crystals

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

Not Available

1977-01-01

Short summaries of conference papers are presented. Some of the conference topics included transport properties, defect levels, superionic conductors, radiation effects, John-Teller effect, electron-lattice interactions, and relaxed excited states. (SDF)

The Hydric Effect in Inorganic Nanomaterials for Nanoelectronics and Energy Applications.

PubMed

Sun, Xu; Guo, Yuqiao; Wu, Changzheng; Xie, Yi

2015-07-08

Protons, as one of the world's smallest ions, are able to trigger the charge effect without obvious lattice expansion inside inorganic materials, offering a unique and important test-bed for controlling their diverse functionalities. Arising from the high chemical reactivity of hydrogen (easily losing an electron) with various main group anions (easily accepting a proton), the hydric effect provides a convenient and environmentally benign route to bring about fascinating new physicochemical properties, as well as to create new inorganic structures based on the "old lattice" without dramatically destroying the pristine structure, covering most inorganic materials. Moreover, hydrogen atoms tend to bond with anions or to produce intrinsic defects, both of which are expected to inject extra electrons into lattice framework, promising advances in control of bandgap, spin behavior, and carrier concentration, which determine functionality for wide applications. In this review article, recently developed effective hydric strategies are highlighted, which include the conventional hydric reaction under high temperature or room temperature, proton irradiation or hydrogen plasma treatment, and gate-electrolyte-driven adsorption or doping. The diverse physicochemical properties brought by the hydric effect via modulation of the intrinsic electronic structure are also summarized, finding wide applications in nanoelectronics, energy applications, and catalysis. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Effect of the introduction of oxide ion vacancies into cubic fluorite-type rare earth oxides on the NO decomposition catalysis

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

Masui, Toshiyuki; Nagai, Ryosuke; Imanaka, Nobuhito, E-mail: imanaka@chem.eng.osaka-u.ac.jp

2014-12-15

Cubic fluorite-type solid solutions based on Pr{sub 6}O{sub 11} and CeO{sub 2} were synthesized and oxide anion vacancies were intentionally introduced into the cubic fluorite-type lattice through the charge compensating mechanism by Mg{sup 2+} and/or Ca{sup 2+} doping into their lattices. The oxide anion vacancies bring about positive effect on NO decomposition catalysis. The reason for the increase in the catalytic activity was attributed to defect fluorite-type structures close to the C-type cubic one, because C-type cubic rare earth oxides, in which one-quarter of the oxygen atoms in the fluorite-type structure are removed, show high NO decomposition activity. In particular,more » the positive effect of the formation of oxide anion vacancies was significant for Pr{sub 6}O{sub 11} and its solid solutions, because the molar volume of Pr{sub 6}O{sub 11} is larger than that of CeO{sub 2}, and Pr{sub 6}O{sub 11} contains Pr{sup 3+} as well as Pr{sup 4+} and thereby a small amount of oxide anion vacancies exist inherently in the lattice. - Graphical abstract: Oxide anion vacancies intentionally introduced into the cubic fluorite-type lattice bring about positive effect on NO decomposition catalysis. - Highlights: • Cubic fluorite-type solid solutions were synthesized. • Oxide anion vacancies were intentionally introduced into the cubic fluorite-type lattice. • The oxide anion vacancies bring about positive effect on NO decomposition catalysis. • The activity was enhanced by making the structure close to the C-type cubic one.« less

A new lithium-rich anti-spinel in Li–O–Br system

DOE PAGES

Zhang, J.; Zhu, J.; Wang, L.; ...

2015-05-11

In spinel-type materials currently known, the divalent anions are arranged in a closed-pack lattice and cations of various valences occupy some or all of the tetrahedral and octahedral sites. We report here the first discovery of an ‘‘electronically inverted’’ antispinel. Furthermore, the new material, crystallized in a defect spinel structure, was obtained from the dehydration of Li 5Br(OH) 4 under moderate pressure and temperature conditions.

Enhanced thermoelectric property of oxygen deficient nickel doped SnO2 for high temperature application

NASA Astrophysics Data System (ADS)

Paulson, Anju; Sabeer, N. A. Muhammad; Pradyumnan, P. P.

2018-04-01

Motivated by the detailed investigation on the thermoelectric performance of oxide materials our work concentrated on the influence of acceptor dopants and defect density in the lattice plane for the enhancement of thermoelectric power. The series of Sn1‑x Nix O2 (0.01 ≤ x ≤ 0.05) compositions were prepared by solid state reaction mechanism and found that 3 atomic percentage Ni doped SnO2 can be considered as a good candidate due to its promising electrical and transport properties. Defect lattices were introduced in the sample and the deviation from oxygen stochiometry was ensured using photoluminescence measurement. High power factor was obtained for the 3 atomic percentage nickel doped SnO2 due to the effective number of charge carrier concentration and the depletion of oxygen rich layers. Defect centered and acceptor doped SnO2 lattice opens a new door for energy harvesting at higher temperatures.

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.

SrFe1‑xMoxO2+δ : parasitic ferromagnetism in an infinite-layer iron oxide with defect structures induced by interlayer oxygen

NASA Astrophysics Data System (ADS)

Guo, Jianhui; Shi, Lei; Zhao, Jiyin; Wang, Yang; Yuan, Xueyou; Li, Yang; Wu, Liang

2018-04-01

The recent discovered compound SrFeO2 is an infinite-layer-structure iron oxide with unusual square-planar coordination of Fe2+ ions. In this study, SrFe1‑xMoxO2+δ (x < 0.12) is obtained by crystal transformation from SrFe1‑xMoxO3‑δ perovskite via low-temperature (≤380 °C) topotactic reduction. The parasitic ferromagnetism of the compound and its relationship to the defect structures are investigated. It is found that substitution of high-valent Mo6+ for Fe2+ results in excess oxygen anions O2‑ inserted at the interlayer sites for charge compensation, which further causes large atomic displacements along the c-axis. Due to the robust but flexible Fe-O-Fe framework, the samples are well crystallized within the ab-plane, but are significantly poorer crystallized along the c-axis. Defect structures including local lattice distortions and edge dislocations responsible for the lowered crystallinity are observed by high resolution transmission electron microscopy. Both the magnetic measurements and electron spin resonance spectra provide the evidence of a parasitic ferromagnetism (FM). The week FM interaction originated from the imperfect antiferromagnetic (AFM) ordering could be ascribed to the introduction of uncompensated magnetic moments due to substitution of Mo6+ (S = 0) for Fe2+ (S = 2) and the canted/frustrated spins resulted from defect structures.

A Unified Theory of Non-Ideal Gas Lattice Boltzmann Models

NASA Technical Reports Server (NTRS)

Luo, Li-Shi

1998-01-01

A non-ideal gas lattice Boltzmann model is directly derived, in an a priori fashion, from the Enskog equation for dense gases. The model is rigorously obtained by a systematic procedure to discretize the Enskog equation (in the presence of an external force) in both phase space and time. The lattice Boltzmann model derived here is thermodynamically consistent and is free of the defects which exist in previous lattice Boltzmann models for non-ideal gases. The existing lattice Boltzmann models for non-ideal gases are analyzed and compared with the model derived here.

Monte Carlo simulations of nematic and chiral nematic shells

NASA Astrophysics Data System (ADS)

Wand, Charlie R.; Bates, Martin A.

2015-01-01

We present a systematic Monte Carlo simulation study of thin nematic and cholesteric shells with planar anchoring using an off-lattice model. The results obtained using the simple model correspond with previously published results for lattice-based systems, with the number, type, and position of defects observed dependent on the shell thickness with four half-strength defects in a tetrahedral arrangement found in very thin shells and a pair of defects in a bipolar (boojum) configuration observed in thicker shells. A third intermediate defect configuration is occasionally observed for intermediate thickness shells, which is stabilized in noncentrosymmetric shells of nonuniform thickness. Chiral nematic (cholesteric) shells are investigated by including a chiral term in the potential. Decreasing the pitch of the chiral nematic leads to a twisted bipolar (chiral boojum) configuration with the director twist increasing from the inner to the outer surface.

Solid frustrated-Lewis-pair catalysts constructed by regulations on surface defects of porous nanorods of CeO2

PubMed Central

Zhang, Sai; Huang, Zheng-Qing; Ma, Yuanyuan; Gao, Wei; Li, Jing; Cao, Fangxian; Li, Lin; Chang, Chun-Ran; Qu, Yongquan

2017-01-01

Identification on catalytic sites of heterogeneous catalysts at atomic level is important to understand catalytic mechanism. Surface engineering on defects of metal oxides can construct new active sites and regulate catalytic activity and selectivity. Here we outline the strategy by controlling surface defects of nanoceria to create the solid frustrated Lewis pair (FLP) metal oxide for efficient hydrogenation of alkenes and alkynes. Porous nanorods of ceria (PN-CeO2) with a high concentration of surface defects construct new Lewis acidic sites by two adjacent surface Ce3+. The neighbouring surface lattice oxygen as Lewis base and constructed Lewis acid create solid FLP site due to the rigid lattice of ceria, which can easily dissociate H–H bond with low activation energy of 0.17 eV. PMID:28516952

Evolution of Photoluminescence, Raman, and Structure of CH3NH3PbI3 Perovskite Microwires Under Humidity Exposure

NASA Astrophysics Data System (ADS)

Segovia, Rubén; Qu, Geyang; Peng, Miao; Sun, Xiudong; Shi, Hongyan; Gao, Bo

2018-03-01

Self-assembled organic-inorganic CH3NH3PbI3 perovskite microwires (MWs) upon humidity exposure along several weeks were investigated by photoluminescence (PL) spectroscopy, Raman spectroscopy, and X-ray diffraction (XRD). We show that, in addition to the common perovskite decomposition into PbI2 and the formation of a hydrated phase, humidity induced a gradual PL redshift at the initial weeks that is stabilized for longer exposure ( 21 nm over the degradation process) and an intensity enhancement. Original perovskite Raman band and XRD reflections slightly shifted upon humidity, indicating defects formation and structure distortion of the MWs crystal lattice. By correlating the PL, Raman, and XRD results, it is believed that the redshift of the MWs PL emission was originated from the structural disorder caused by the incorporation of H2O molecules in the crystal lattice and radiative recombination through moisture-induced subgap trap states. Our study provides insights into the optical and structural response of organic-inorganic perovskite materials upon humidity exposure.

Structure and radiation effect of Er-stuffed pyrochlore Er2(Ti2-xErx)O7-x/2 (x = 0-0.667)

NASA Astrophysics Data System (ADS)

Yang, D. Y.; Xu, C. P.; Fu, E. G.; Wen, J.; Liu, C. G.; Zhang, K. Q.; Wang, Y. Q.; Li, Y. H.

2015-08-01

Er-stuffed pyrochlore series Er2(Ti2-xErx)O7-x/2 (x = 0, 0.162, 0.286, 0.424 and 0.667) were synthesized using conventional ceramic processing procedures. The structure of Er2(Ti2-xErx)O7-x/2 is effectively tailored by the Er stuffing level (x). In order to study the radiation effect of Er-stuffed pyrochlores, irradiation experiments were performed with 400 keV Ne2+ ions to fluences ranging from 5 × 1014 to 3.0 × 1015 ions/cm2 at cryogenic condition. Irradiation induced microstructural evolution was examined using a grazing incidence X-ray diffraction technique. It is found that the irradiated layer of Er2(Ti2-xErx)O7-x/2 undergoes significant lattice disordering and swelling at fluences of ⩽1.5 × 1015 ions/cm2 and amorphization at fluences of ⩾1.5 × 1015 ions/cm2. The radiation effect depends strongly on the chemical compositions of the samples. Both the lattice swelling percentage and the amorphous fraction decrease with increasing x. The experimental results are discussed in the context of cation antisite defect. The defect formation energy which varies as a function of x is responsible for the difference in the structural behaviors of Er2(Ti2-xErx)O7-x/2 under 400 keV Ne2+ ion irradiation.

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.

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.

Relaxation mechanisms, structure and properties of semi-coherent interfaces

DOE PAGES

Shao, Shuai; Wang, Jian

2015-10-15

In this work, using the Cu–Ni (111) semi-coherent interface as a model system, we combine atomistic simulations and defect theory to reveal the relaxation mechanisms, structure, and properties of semi-coherent interfaces. By calculating the generalized stacking fault energy (GSFE) profile of the interface, two stable structures and a high-energy structure are located. During the relaxation, the regions that possess the stable structures expand and develop into coherent regions; the regions with high-energy structure shrink into the intersection of misfit dislocations (nodes). This process reduces the interface excess potential energy but increases the core energy of the misfit dislocations and nodes.more » The core width is dependent on the GSFE of the interface. The high-energy structure relaxes by relative rotation and dilatation between the crystals. The relative rotation is responsible for the spiral pattern at nodes. The relative dilatation is responsible for the creation of free volume at nodes, which facilitates the nodes’ structural transformation. Several node structures have been observed and analyzed. In conclusion, the various structures have significant impact on the plastic deformation in terms of lattice dislocation nucleation, as well as the point defect formation energies.« less

Optimization of lattice surgery is NP-hard

NASA Astrophysics Data System (ADS)

Herr, Daniel; Nori, Franco; Devitt, Simon J.

2017-09-01

The traditional method for computation in either the surface code or in the Raussendorf model is the creation of holes or "defects" within the encoded lattice of qubits that are manipulated via topological braiding to enact logic gates. However, this is not the only way to achieve universal, fault-tolerant computation. In this work, we focus on the lattice surgery representation, which realizes transversal logic operations without destroying the intrinsic 2D nearest-neighbor properties of the braid-based surface code and achieves universality without defects and braid-based logic. For both techniques there are open questions regarding the compilation and resource optimization of quantum circuits. Optimization in braid-based logic is proving to be difficult and the classical complexity associated with this problem has yet to be determined. In the context of lattice-surgery-based logic, we can introduce an optimality condition, which corresponds to a circuit with the lowest resource requirements in terms of physical qubits and computational time, and prove that the complexity of optimizing a quantum circuit in the lattice surgery model is NP-hard.

Origin of stress in radio frequency magnetron sputtered zinc oxide thin films

NASA Astrophysics Data System (ADS)

Menon, Rashmi; Gupta, Vinay; Tan, H. H.; Sreenivas, K.; Jagadish, C.

2011-03-01

Highly c-axis oriented ZnO thin films have been deposited on silicon substrates by planar rf magnetron sputtering under varying pressure (10-50 mTorr) and oxygen percentage (50-100%) in the reactive gas (Ar + O2) mixture. The as-grown films were found to be stressed over a wide range from -1 × 1011 to -2 × 108 dyne/cm2 that in turn depends strongly on the processing conditions, and the film becomes stress free at a unique combination of sputtering pressure and reactive gas composition. Raman spectroscopy and photoluminescence (PL) analyses identified the origin of stress as lattice distortion due to defects introduced in the ZnO thin film. FTIR study reveals that Zn-O bond becomes stronger with the increase in oxygen fraction in the reactive gas mixture. The lattice distortion or stress depends on the type of defects introduced during deposition. PL spectra show the formation of a shoulder in band emission with an increase in the processing pressure and are related to the presence of stress. The ratio of band emission to defect emission decreases with the increase in oxygen percentage from 50 to 100%. The studies show a correlation of stress with the structural, vibrational, and photoluminescence properties of the ZnO thin film. The systematic study of the stress will help in the fabrication of efficient devices based on ZnO film.

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.

Defect-suppressed atomic crystals in an optical lattice.

PubMed

Rabl, P; Daley, A J; Fedichev, P O; Cirac, J I; Zoller, P

2003-09-12

We present a coherent filtering scheme which dramatically reduces the site occupation number defects for atoms in an optical lattice by transferring a chosen number of atoms to a different internal state via adiabatic passage. With the addition of superlattices it is possible to engineer states with a specific number of atoms per site (atomic crystals), which are required for quantum computation and the realization of models from condensed matter physics, including doping and spatial patterns. The same techniques can be used to measure two-body spatial correlation functions.

Topological interface physics in spinor Bose-Einstein condensates

NASA Astrophysics Data System (ADS)

Borgh, Magnus; Ruostekoski, Janne

2013-05-01

We present an experimentally viable scheme whereby the physics of coherent interfaces between topologically distinct regions can be studied in an atomic quantum gas. The interface engineering is achieved using the internal spin structures of atoms together with local control over interaction strengths. We consider a coherent interface between polar and ferromagnetic regions of a spin-1 Bose-Einstein condensate and show that defects representing different topologies can connect continuously across the boundary. We show that energy minimization leads to nontrivial interface-crossing defect structures, demonstrating how the method can be used to study stability properties of field-theoretical solitons. We demonstrate, e.g., the formation of a half-quantum vortex arch, an Alice arch, on the interface, exhibiting the topological charge of a point defect. We also demonstrate an energetically stable connection of a coreless vortex to two half-quantum vortices. Our method can be extended to study interface physics in spin-2 and spin-3 BECs with richer phenomenology, or in strongly correlated optical-lattice systems. We acknowledge financial support from the Leverhulme Trust.

Translation effects on vertical Bridgman growth and optical, mechanical and surface analysis of 2-phenylphenol single crystal

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

Sadhasivam, S., E-mail: sadha.phy1@gmail.com; Perumal, Rajesh Narayana

2-phenylphenol optical crystals were grown in cone ampoules using vertical Bridgman technique. Single crystal of 2-phenylphenol with 150 mm length has been grown. The inclination on the conical part of the ampoule reduces the growth defects in the 2-phenylphenol single crystal. The lattice parameters and structure studied using single crystal X-ray diffraction method. 2-phenylphenol single crystal belongs to orthorhombic space group Fdd2. The micro translation rate affects crystal growth of 2-phenylphenol crystal was studied. The translation rate dependent defects present in the crystal were investigated by transmittance, indentation and etching characterizations. The dislocation induced indentation crack lengths variations were studied. Etchmore » pits and striations observed for the selective etchants furnish significant information on growth aspects and degree of defect present in the crystal.« less

Structural stability and electronic properties of an octagonal allotrope of two dimensional boron nitride.

PubMed

Takahashi, Lauren; Takahashi, Keisuke

2017-03-27

An octagonal allotrope of two dimensional boron nitride is explored through first principles calculations. Calculations show that two dimensional octagonal boron nitride can be formed with a binding energy comparable to two dimensional hexagonal boron nitride. In addition, two dimensional octagonal boron nitride is found to have a band gap smaller than two dimensional hexagonal boron nitride, suggesting the possibility of semiconductive attributes. Two dimensional octagonal boron nitride also has the ability to layer through physisorption. Defects present within two dimensional octagonal boron nitride also lead toward the introduction of a magnetic moment through the absence of boron atoms. The presence of defects is also found to render both hexagonal and octagonal boron nitrides reactive against hydrogen, where greater reactivity is seen in the presence of nitrogen. Thus, two dimensional octagonal boron nitride is confirmed with potential to tailor properties and reactivity through lattice shape and purposeful introduction of defects.

Quality of Heusler single crystals examined by depth-dependent positron annihilation techniques

NASA Astrophysics Data System (ADS)

Hugenschmidt, C.; Bauer, A.; Böni, P.; Ceeh, H.; Eijt, S. W. H.; Gigl, T.; Pfleiderer, C.; Piochacz, C.; Neubauer, A.; Reiner, M.; Schut, H.; Weber, J.

2015-06-01

Heusler compounds exhibit a wide range of different electronic ground states and are hence expected to be applicable as functional materials in novel electronic and spintronic devices. Since the growth of large and defect-free Heusler crystals is still challenging, single crystals of Fe2TiSn and Cu2MnAl were grown by the optical floating zone technique. Two positron annihilation techniques—angular correlation of annihilation radiation and Doppler broadening spectroscopy (DBS)—were applied in order to study both the electronic structure and lattice defects. Recently, we succeeded to observe clearly the anisotropy of the Fermi surface of Cu2MnAl, whereas the spectra of Fe2TiSn were disturbed by foreign phases. In order to estimate the defect concentration in different samples of Heusler compounds, the positron diffusion length was determined by DBS using a monoenergetic positron beam.

Healable supramolecular polymers as organic metals.

PubMed

Armao, Joseph J; Maaloum, Mounir; Ellis, Thomas; Fuks, Gad; Rawiso, Michel; Moulin, Emilie; Giuseppone, Nicolas

2014-08-13

Organic materials exhibiting metallic behavior are promising for numerous applications ranging from printed nanocircuits to large area electronics. However, the optimization of electronic conduction in organic metals such as charge-transfer salts or doped conjugated polymers requires high crystallinity, which is detrimental to their processability. To overcome this problem, the combination of the electronic properties of metal-like materials with the mechanical properties of soft self-assembled systems is attractive but necessitates the absence of structural defects in a regular lattice. Here we describe a one-dimensional supramolecular polymer in which photoinduced through-space charge-transfer complexes lead to highly coherent domains with delocalized electronic states displaying metallic behavior. We also reveal that diffusion of supramolecular polarons in the nanowires repairs structural defects thereby improving their conduction. The ability to access metallic properties from mendable self-assemblies extends the current understanding of both fields and opens a wide range of processing techniques for applications in organic electronics.

Investigation of the tunnel magnetoresistance in junctions with a strontium stannate barrier

NASA Astrophysics Data System (ADS)

Althammer, Matthias; Mishra, Rohan; Borisevich, Albina J.; Singh, Amit Vikam; Keshavarz, Sahar; Yurtisigi, Mehmet Kenan; Leclair, Patrick; Gupta, Arunava

We experimentally investigate the structural, magnetic and electrical transport properties of La0.67Sr0.33MnO3 based magnetic tunnel junctions with a SrSnO3 barrier. Our results show that despite the high density of defects in the strontium stannate barrier the observed tunnel magnetoresistance is comparable to tunnel junctions with a better lattice matched SrTiO3 barrier, reaching values of up to 350 % at T = 5 K . Further analysis of the current-voltage characteristics of the junction and the bias voltage dependence of the observed tunnel magnetoresistance show a decrease of the TMR with increasing bias voltage. Our results suggest that by reducing the structural defects in the strontium stannate barrier, even larger TMR ratios might be possible in the future. We gratefully acknowledge financial support via NSF-ECCS Grant No. 1509875.

Defect structure in electrodeposited nanocrystalline Ni layers with different Mo concentrations

NASA Astrophysics Data System (ADS)

Kapoor, Garima; Péter, László; Fekete, Éva; Gubicza, Jenő

2018-05-01

The effect of molybdenum (Mo) alloying on the lattice defect structure in electrodeposited nanocrystalline nickel (Ni) films was studied. The electrodeposited layers were prepared on copper substrate at room temperature, with a constant current density and pH value. The chemical composition of these layers was determined by EDS. In addition, X-ray diffraction line profile analysis was carried out to study the microstructural parameters such as the crystallite size, the dislocation density and the stacking fault probability. It was found that the higher Mo content yielded more than one order of magnitude larger dislocation density while the crystallite size was only slightly smaller. In addition, the twin boundary formation activity during deposition increased with increasing Mo concentration. The results obtained on electrodeposited layers were compared with previous research carried out on bulk nanocrystalline Ni-Mo materials with similar compositions but processed by severe plastic deformation.

Point defects in Cu 2ZnSnSe 4(CZTSe): Resonant X-ray diffraction study of the low-temperature order/disorder transition

DOE PAGES

Schelhas, L. T.; Stone, K. H.; Harvey, S. P.; ...

2017-07-25

We report that the interest in Cu 2ZnSn(S,Se) 4 (CZTS) for photovoltaic applications is motivated by similarities to Cu(In,Ga)Se 2 while being comprised of non-toxic and earth abundant elements. However, CZTS suffers from a V oc deficit, where the V oc is much lower than expected based on the band gap, which may be the result of a high concentration of point-defects in the CZTS lattice. Recently, reports have observed a low-temperature order/disorder transition by Raman and optical spectroscopies in CZTS films and is reported to describe the ordering of Cu and Zn atoms in the CZTS crystal structure. Tomore » directly determine the level of Cu/Zn ordering, we have used resonant-XRD, a site, and element specific probe of long range order. We used CZTSe films annealed just below and quenched from just above the transition temperature; based on previous work, the Cu and Zn should be ordered and highly disordered, respectively. Our data show that there is some Cu/Zn ordering near the low temperature transition but significantly less than high chemical order expected from Raman. Finally, to understand both our resonant-XRD results and the Raman results, we present a structural model that involves antiphase domain boundaries and accommodates the excess Zn within the CZTS lattice.« less

FinalTechRep_DE_EE0007363_15

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

Ahrenkiel, Phil

The primary objective of the project was to develop Ga0.82In0.18As (GaInAs) solar cells grown on epilayers of elemental Al. At this composition, GaInAs has a nearly optimal bandgap (1.16 eV) for a single-junction photovoltaic device. However, GaInAs lacks a convenient, lattice-matched substrate, restricting most investigations to metamorphic structures. The metal Al is, in fact, precisely lattice-matched to GaInAs in the orientation GaInAs (001)[100]||Al(001)[110]. At present, however, epi-ready Al substrates are not readily available commercially and are subject to oxidation. However, epitaxial Al buffer layers could enable control of defect generation, thermal and light management, and rapid epitaxial lift-off for ultrathinmore » devices.« less

The Stressing Effect of Electromigration from the Maxwell Stress and a Preliminary Mean-Time-to-Failure Analysis

NASA Astrophysics Data System (ADS)

Zhou, Peng

2013-06-01

As temperature increases, it is suggested that atoms on lattice sites serve as dynamic defects and cause a much more homogeneous distribution of the Maxwell stress throughout the crystal lattice compared with that caused by static defects. Though this stressing effect mostly leads to Joule heating, it also results in distortion of the crystal lattice, which leads to a decrease in the activation energy for atomic diffusion and causes enhancements in the phase growth rates at both interfaces of diffusion couples. Due to this stressing effect, the decrease in the activation energy is proportional to a square term of the current density J. A mean-time-to-failure analysis is performed for failure caused by excessive growth of intermediate phases, and a mean-time-to-failure (MTTF) equation is found. This equation appears similar to Black's equation but with an extra exponential term arising from the stressing effect of the crystal lattice.

Bending and splitting of spoof surface acoustic waves through structured rigid surface

NASA Astrophysics Data System (ADS)

Xie, Sujun; Ouyang, Shiliang; He, Zhaojian; Wang, Xiaoyun; Deng, Ke; Zhao, Heping

2018-03-01

In this paper, we demonstrated that a 90°-bended imaging of spoof surface acoustic waves with subwavelength resolution of 0.316λ can be realized by a 45° prism-shaped surface phononic crystal (SPC), which is composed of borehole arrays with square lattice in a rigid plate. Furthermore, by combining two identical prism-shaped phononic crystal to form an interface (to form a line-defect), the excited spoof surface acoustic waves can be split into bended and transmitted parts. The power ratio between the bended and transmitted surface waves can be tuned arbitrarily by adjusting the defect size. This acoustic system is believed to have potential applications in various multifunctional acoustic solutions integrated by different acoustical devices.

Electrical Conductivity, Thermal Stability, and Lattice Defect Evolution During Cyclic Channel Die Compression of OFHC Copper

NASA Astrophysics Data System (ADS)

Satheesh Kumar, S. S.; Raghu, T.

2015-02-01

Oxygen-free high-conductivity (OFHC) copper samples are severe plastically deformed by cyclic channel die compression (CCDC) technique at room temperature up to an effective plastic strain of 7.2. Effect of straining on variation in electrical conductivity, evolution of deformation stored energy, and recrystallization onset temperatures are studied. Deformation-induced lattice defects are quantified using three different methodologies including x-ray diffraction profile analysis employing Williamson-Hall technique, stored energy based method, and electrical resistivity-based techniques. Compared to other severe plastic deformation techniques, electrical conductivity degrades marginally from 100.6% to 96.6% IACS after three cycles of CCDC. Decrease in recrystallization onset and peak temperatures is noticed, whereas stored energy increases and saturates at around 0.95-1.1J/g after three cycles of CCDC. Although drop in recrystallization activation energy is observed with the increasing strain, superior thermal stability is revealed, which is attributed to CCDC process mechanics. Low activation energy observed in CCDC-processed OFHC copper is corroborated to synergistic influence of grain boundary characteristics and lattice defects distribution. Estimated defects concentration indicated continuous increase in dislocation density and vacancy with strain. Deformation-induced vacancy concentration is found to be significantly higher than equilibrium vacancy concentration ascribed to hydrostatic stress states experienced during CCDC.

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

NASA Astrophysics Data System (ADS)

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

2018-05-01

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

Phase stability tuning in the NbxZr1-xN thin-film system for large stacking fault density and enhanced mechanical strength

NASA Astrophysics Data System (ADS)

Joelsson, T.; Hultman, L.; Hugosson, H. W.; Molina-Aldareguia, J. M.

2005-03-01

The phase stability of hexagonal WC-structure and cubic NaCl-structure 4d transition metal nitrides was calculated using first-principles density functional theory. It is predicted that there is a multiphase or polytypic region for the 4d transition metal nitrides with a valence electron concentration around 9.5 to 9.7 per formula unit. For verification, epitaxial NbxZr1-xN (0⩽x⩽1) was grown by reactive magnetron sputter deposition on MgO(001) substrates and analyzed with transmission electron microscopy (TEM) and x-ray diffraction. The defects observed in the films were threading dislocations due to nucleation and growth on the lattice-mismatched substrate and planar defects (stacking faults) parallel to the substrate surface. The highest defect density was found at the x =0.5 composition. The nanoindentation hardness of the films varied between 21GPa for the binary nitrides, and 26GPa for Nb0.5Zr0.5N. Unlike the cubic binary nitrides, no slip on the preferred ⟨11¯0⟩{110} slip system was observed. The increase in hardness is attributed to the increase in defect density at x =0.5, as the defects act as obstacles for dislocation glide during deformation. The findings present routes for the design of wear-resistant nitride coatings by phase stability tuning.

Thermoelectric Performance and Defect Chemistry in n-Type Zintl KGaSb 4

DOE PAGES

Ortiz, Brenden R.; Gorai, Prashun; Stevanovic, Vladan; ...

2017-05-08

The rise of high-throughput calculations has accelerated the discovery of promising classes of thermoelectric materials. In prior work, we identified the n-type Zintl pnictides as one such material class. To date, however, a lack of detailed defect calculations and chemical intuition has led the community to investigate p-type Zintls almost exclusively. Here, we investigate the synthesis, thermoelectric properties, and defect structure of the complex Zintl KGaSb 4. We find that KGaSb 4 is successfully doped n-type with Ba and has the potential for p-type doping with Zn. Our calculations reveal the fundamental defect structure in KGaSb 4 that enables n-typemore » and p-type doping. We find that Ba doped KGaSb4 exhibits high electronic mobility (~50 cm 2V -1s -1) and near minimum lattice thermal conductivity (<0.5 Wm -1K -1) at 400 °C. Samples doped with 1.5% Ba achieve zT > 0.9 at 400 °C, promising for a previously unstudied material. Here, we also briefly investigate the series of alloys between KGaSb 4 and KAlSb 4, finding that a full solid solution exists. Altogether our work reinforces motivation for the exploration of n-type Zintl materials, especially in tandem with high-throughput defect calculations to inform selection of effective dopants and systems amenable to n-type transport.« less

Spatially-resolved studies on the role of defects and boundaries in electronic behavior of 2D materials

NASA Astrophysics Data System (ADS)

Hus, Saban M.; Li, An-Ping

2017-08-01

Two-dimensional (2D) materials are intrinsically heterogeneous. Both localized defects, such as vacancies and dopants, and mesoscopic boundaries, such as surfaces and interfaces, give rise to compositional or structural heterogeneities. The presence of defects and boundaries can break lattice symmetry, modify the energy landscape, and create quantum confinement, leading to fascinating electronic properties different from the ;ideal; 2D sheets. This review summarizes recent progress in understanding the roles of defects and boundaries in electronic, magnetic, thermoelectric, and transport properties of 2D layered materials. The focus is on the understanding of correlation of atomic-scale structural information with electronic functions by interrogating heterogeneities individually. The materials concerned are graphene, transition metal dichalcogenides (TMDs), hexagonal boron nitride (hBN), and topological insulators (TIs). The experimental investigations benefit from new methodologies and techniques in scanning tunneling microscopy (STM), including spin-polarized STM, scanning tunneling potentiometry (STP), scanning tunneling thermopower microscopy, and multi-probe STM. The experimental effort is complemented by the computational and theoretical approaches, capable of discriminating between closely competing states and achieving the length scales necessary to bridge across features such as local defects and complex heterostructures. The goal is to provide a general view of current understanding and challenges in studying the heterogeneities in 2D materials and to evaluate the potential of controlling and exploiting these heterogeneities for novel functionalities and electron devices.

Thermoelectric Performance and Defect Chemistry in n-Type Zintl KGaSb 4

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

Ortiz, Brenden R.; Gorai, Prashun; Stevanovic, Vladan

The rise of high-throughput calculations has accelerated the discovery of promising classes of thermoelectric materials. In prior work, we identified the n-type Zintl pnictides as one such material class. To date, however, a lack of detailed defect calculations and chemical intuition has led the community to investigate p-type Zintls almost exclusively. Here, we investigate the synthesis, thermoelectric properties, and defect structure of the complex Zintl KGaSb 4. We find that KGaSb 4 is successfully doped n-type with Ba and has the potential for p-type doping with Zn. Our calculations reveal the fundamental defect structure in KGaSb 4 that enables n-typemore » and p-type doping. We find that Ba doped KGaSb4 exhibits high electronic mobility (~50 cm 2V -1s -1) and near minimum lattice thermal conductivity (<0.5 Wm -1K -1) at 400 °C. Samples doped with 1.5% Ba achieve zT > 0.9 at 400 °C, promising for a previously unstudied material. Here, we also briefly investigate the series of alloys between KGaSb 4 and KAlSb 4, finding that a full solid solution exists. Altogether our work reinforces motivation for the exploration of n-type Zintl materials, especially in tandem with high-throughput defect calculations to inform selection of effective dopants and systems amenable to n-type transport.« less

Large-scale lattice-Boltzmann simulations over lambda networks

NASA Astrophysics Data System (ADS)

Saksena, R.; Coveney, P. V.; Pinning, R.; Booth, S.

Amphiphilic molecules are of immense industrial importance, mainly due to their tendency to align at interfaces in a solution of immiscible species, e.g., oil and water, thereby reducing surface tension. Depending on the concentration of amphiphiles in the solution, they may assemble into a variety of morphologies, such as lamellae, micelles, sponge and cubic bicontinuous structures exhibiting non-trivial rheological properties. The main objective of this work is to study the rheological properties of very large, defect-containing gyroidal systems (of up to 10243 lattice sites) using the lattice-Boltzmann method. Memory requirements for the simulation of such large lattices exceed that available to us on most supercomputers and so we use MPICH-G2/MPIg to investigate geographically distributed domain decomposition simulations across HPCx in the UK and TeraGrid in the US. Use of MPICH-G2/MPIg requires the port-forwarder to work with the grid middleware on HPCx. Data from the simulations is streamed to a high performance visualisation resource at UCL (London) for rendering and visualisation. Lighting the Blue Touchpaper for UK e-Science - Closing Conference of ESLEA Project March 26-28 2007 The George Hotel, Edinburgh, UK

Molecular-dynamics simulations of self-assembled monolayers (SAM) on parallel computers

NASA Astrophysics Data System (ADS)

Vemparala, Satyavani

The purpose of this dissertation is to investigate the properties of self-assembled monolayers, particularly alkanethiols and Poly (ethylene glycol) terminated alkanethiols. These simulations are based on realistic interatomic potentials and require scalable and portable multiresolution algorithms implemented on parallel computers. Large-scale molecular dynamics simulations of self-assembled alkanethiol monolayer systems have been carried out using an all-atom model involving a million atoms to investigate their structural properties as a function of temperature, lattice spacing and molecular chain-length. Results show that the alkanethiol chains tilt from the surface normal by a collective angle of 25° along next-nearest neighbor direction at 300K. At 350K the system transforms to a disordered phase characterized by small tilt angle, flexible tilt direction, and random distribution of backbone planes. With increasing lattice spacing, a, the tilt angle increases rapidly from a nearly zero value at a = 4.7A to as high as 34° at a = 5.3A at 300K. We also studied the effect of end groups on the tilt structure of SAM films. We characterized the system with respect to temperature, the alkane chain length, lattice spacing, and the length of the end group. We found that the gauche defects were predominant only in the tails, and the gauche defects increased with the temperature and number of EG units. Effect of electric field on the structure of poly (ethylene glycol) (PEG) terminated alkanethiol self assembled monolayer (SAM) on gold has been studied using parallel molecular dynamics method. An applied electric field triggers a conformational transition from all-trans to a mostly gauche conformation. The polarity of the electric field has a significant effect on the surface structure of PEG leading to a profound effect on the hydrophilicity of the surface. The electric field applied anti-parallel to the surface normal causes a reversible transition to an ordered state in which the oxygen atoms are exposed. On the other hand, an electric field applied in a direction parallel to the surface normal introduces considerable disorder in the system and the oxygen atoms are buried inside.

Superior performance of Ni–W–Ce mixed-metal oxide catalysts for ethanol steam reforming: Synergistic effects of W- and Ni-dopants

DOE PAGES

Liu, Zongyuan; Xu, Wenqian; Yao, Siyu; ...

2014-11-26

In this study, the ethanol steam reforming (ESR) reaction was examined over a series of Ni-W-Ce oxide catalysts. The structures of the catalysts were characterized using in-situ techniques including X-ray diffraction, Pair Distribution Function, X-ray absorption fine structure and transmission electron microscopy; while possible surface intermediates for the ESR reaction were investigated by Diffuse Reflectance Infrared Fourier Transform Spectroscopy. In these materials, all the W and part of the Ni were incorporated into the CeO₂ lattice, with the remaining Ni forming highly dispersed nano NiO (< 2 nm) outside the Ni-W-Ce oxide structure. The nano NiO was reduced to Nimore » under ESR conditions. The Ni-W-Ce systeme exhibited a much larger lattice strain than those seen for Ni-Ce and W-Ce. Synergistic effects between Ni and W inside ceria produced a substantial amount of defects and O vacancies that led to high catalytic activity, selectivity and stability (i.e. resistance to coke formation) during ethanol steam reforming.« less

Capping spheres with scarry crystals: Organizing principles of multi-dislocation, ground-state patterns

NASA Astrophysics Data System (ADS)

Azadi, Amir; Grason, Gregory M.

2014-03-01

Predicting the ground state ordering of curved crystals remains an unsolved, century-old challenge, beginning with the classic Thomson problem to more recent studies of particle-coated droplets. We study the structural features and underlying principles of multi-dislocation ground states of a crystalline cap adhered to a spherical substrate. In the continuum limit, vanishing lattice spacing, a --> 0 , dislocations proliferate and we show that ground states approach a characteristic sequence of patterns of n-fold radial grain boundary ``scars,'' extending from the boundary and terminating in the bulk. A combination of numerical and asymptotic analysis reveals that energetic hierarchy gives rise to a structural hierarchy, whereby the number of dislocation and scars diverge as a --> 0 while the scar length and number of dislocations per scar become remarkably independent of lattice spacing. We show the that structural hierarchy remains intact when n-fold symmetry becomes unstable to polydispersed forked-scar morphologies. We expect this analysis to resolve previously open questions about the optimal symmetries of dislocation patterns in Thomson-like problems, both with and without excess 5-fold defects.

Polymerization and Structure of Bio-Based Plastics: A Computer Simulation

NASA Astrophysics Data System (ADS)

Khot, Shrikant N.; Wool, Richard P.

2001-03-01

We recently examined several hundred chemical pathways to convert chemically functionalized plant oil triglycerides, monoglycerides and reactive diluents into high performance plastics with a broad range of properties (US Patent No. 6,121,398). The resulting polymers had linear, branched, light- and highly-crosslinked chain architectures and could be used as pressure sensitive adhesives, elastomers and high performance rigid thermoset composite resins. To optimize the molecular design and minimize the number of chemical trials in this system with excess degrees of freedom, we developed a computer simulation of the free radical polymerization process. The triglyceride structure, degree of chemical substitution, mole fractions, fatty acid distribution function, and reaction kinetic parameters were used as initial inputs on a 3d lattice simulation. The evolution of the network fractal structure was computed and used to measure crosslink density, dangling ends, degree of reaction and defects in the lattice. The molecular connectivity was used to determine strength via a vector percolation model of fracture. The simulation permitted the optimal design of new bio-based materials with respect to monomer selection, cure reaction conditions and desired properties. Supported by the National Science Foundation

Effect of Fe incorporation on the optical behavior of ZnO thin films prepared by sol-gel derived spin coating techniques

NASA Astrophysics Data System (ADS)

Rakkesh, R. Ajay; Malathi, R.; Balakumar, S.

2013-02-01

In this work, Fe doped Zinc Oxide (ZnO) thin films were fabricated on the glass substrate by sol-gel derived spin coating technique. X-ray Diffraction studies revealed that the obtained pure and Fe doped ZnO thin films were in the wurtzite and spinel phase respectively. The three well defined Raman lines at 432, 543 and 1091 cm-1 also confirmed the lattice structure of the ZnO thin film has wurtzite symmetry. While doping Fe atoms in the ZnO, there was a significant change in the phase from wurtzite to spinel structure; owing to Fe (III) ions being incorporated into the lattice through substitution of Zn (II) ions. Room temperature PL spectra showed that the role of defect mediated red emissions at 612 nm was due to radial recombination of a photogenerated hole with an electron that belongs to the Fe atoms, which were discussed in detail.

Octoxy capped Si nanoparticles synthesized by homogeneous reduction of SiCl4 with crown ether alkalide.

PubMed

Sletnes, M; Maria, J; Grande, T; Lindgren, M; Einarsrud, M-A

2014-02-07

Blue-green luminescent octoxy capped Si nanoparticles were synthesized via homogeneous reduction of SiCl4 with the crown ether alkalide K(+)(15-crown-5)2K(-) in tetrahydrofuran. The Si nanoparticles were characterized with respect to size, crystal structure, morphology, surface termination, optical properties and stability. Si diamond structure nanoparticles with narrow size distributions, and average diameters ranging from 3 to 7 nm were obtained. A finite-size effect on the lattice dimensions was observed, in the form of an expansion of the [220] lattice planes of smaller Si nanoparticles. The concentration of SiCl4 was found to be the most important parameter governing the particle size and size distribution. The octoxy capped particles were stable under an ambient atmosphere for at least one month, but exposure to water made them prone to oxidation. An average radiative recombination lifetime of 8.8 ns was measured for the blue-green luminescence. The luminescence appears to originate from surface defects, rather than from quantum confinement.

Interlaced crystals having a perfect Bravais lattice and complex chemical order revealed by real-space crystallography

DOE PAGES

Shen, Xiao; Hernandez-Pagan, Emil; Zhou, Wu; ...

2014-11-14

The search for optimal thermoelectric materials aims for structures in which the crystalline order is disrupted to lower the thermal conductivity without degradation of the electron conductivity. Here we report the synthesis and characterization of ternary nanoparticles (two cations and one anion) that exhibit a new form of crystal-line order: an uninterrupted, perfect, global Bravais lattice, in which the two cations exhibit a wide array of distinct ordering patterns within the cation sublattice, form-ing interlaced domains and phases. Partitioning into domains and phases is not unique; the corresponding boundaries have no structural defects or strain and entail no energy cost.more » We call this form of crystalline order “interlaced crystals” and present the example of hexagonal-CuInS 2. Interlacing is possible in multi-cation tetrahedral-ly-bonded compound with an average of two electrons per bond. Interlacing has min-imal effect on electronic properties, but should strongly reduce phonon transport, making interlaced crystals attractive for thermoelectric applications.« less

Raman spectroscopy of ZnMnO thin films grown by pulsed laser deposition

NASA Astrophysics Data System (ADS)

Orozco, S.; Riascos, H.; Duque, S.

2016-02-01

ZnMnO thin films were grown by Pulsed Laser Deposition (PLD) technique onto Silicon (100) substrates at different growth conditions. Thin films were deposited varying Mn concentration, substrate temperature and oxygen pressure. ZnMnO samples were analysed by using Raman Spectroscopy that shows a red shift for all vibration modes. Raman spectra revealed that nanostructure of thin films was the same of ZnO bulk, wurzite hexagonal structure. The structural disorder was manifested in the line width and shape variations of E2(high) and E2(low) modes located in 99 and 434cm-1 respectively, which may be due to the incorporation of Mn ions inside the ZnO crystal lattice. Around 570cm-1 was found a peak associated to E1(LO) vibration mode of ZnO. 272cm-1 suggest intrinsic host lattice defects. Additional mode centred at about 520cm-1 can be overlap of Si and Mn modes.

Magnetism of a relaxed single atom vacancy in graphene

NASA Astrophysics Data System (ADS)

Wu, Yunyi; Hu, Yonghong; Xue, Li; Sun, Tieyu; Wang, Yu

2018-04-01

It has been suggested in literature that defects in graphene (e.g. absorbed atoms and vacancies) may induce magnetizations due to unpaired electrons. The nature of magnetism, i.e. ferromagnetic or anti-ferromagnetic, is dependent on a number of structural factors including locations of magnetic moments and lattice symmetry. In the present work we investigated the influence of a relaxed single atom vacancy in garphnene on magnetization which were obtained under different pinning boundary conditions, aiming to achieve a better understanding of the magnetic behaviors of graphene. Through first principles calculations, we found that major spin polarizations occur on atoms that deviate slightly from their original lattice positions, and pinning boundaries could also affect the relaxed positions of atoms and determine which atom(s) would become the main source(s) of total spin polarizations and magnetic moments. When the pinning boundary condition is free, a special non-magnetic and semi-conductive structure may be obtained, suggesting that magnetization should more readily occur under pinning boundary conditions.

Quantum random walks on congested lattices and the effect of dephasing.

PubMed

Motes, Keith R; Gilchrist, Alexei; Rohde, Peter P

2016-01-27

We consider quantum random walks on congested lattices and contrast them to classical random walks. Congestion is modelled on lattices that contain static defects which reverse the walker's direction. We implement a dephasing process after each step which allows us to smoothly interpolate between classical and quantum random walks as well as study the effect of dephasing on the quantum walk. Our key results show that a quantum walker escapes a finite boundary dramatically faster than a classical walker and that this advantage remains in the presence of heavily congested lattices.

Radiation modification of Ni nanotubes by electrons

NASA Astrophysics Data System (ADS)

Kozlovskiy, A.; Kaikanov, M.; Tikhonov, A.; Kenzhina, I.; Ponomarev, D.; Zdorovets, M.

2017-10-01

Electron irradiation of metal nanostructures is an effective tool for stimulating a controlled modification of the structural and conductive material properties. Use of the electron irradiation with energies less than 500 keV allows conducting controlled annealing of nanotube defects, which leads to the improvement of the conductive properties due to decreasing resistance. In this case, the use of radiation doses above 150 kGy induces the samples destruction, caused by the thermal heating of nanotubes, leading to the crystal lattice destruction and the sample amorphization.

Reflective limiters based on self-induced violation of C T symmetry

NASA Astrophysics Data System (ADS)

Makri, Eleana; Thomas, Roney; Kottos, Tsampikos

2018-04-01

Non-Hermitian bipartite photonic lattices with charge-conjugation (C T ) symmetry can support resonant defect modes which are resilient to bipartite losses and structural imperfections. When, however, a (self-)induced violation of the C T symmetry occurs via tiny permittivity variations, the resonant mode is exposed to the bipartite losses and it is destroyed. Consequently, the transmission peak is suppressed while the reflectance becomes (almost) unity. We propose the use of such photonic systems as power switches, limiters, and sensors.

Microstructural study of the polymorphic transformation in pentacene thin films.

PubMed

Murakami, Yosuke; Tomiya, Shigetaka; Koshitani, Naoki; Kudo, Yoshihiro; Satori, Kotaro; Itabashi, Masao; Kobayashi, Norihito; Nomoto, Kazumasa

2009-10-02

We have observed, by high-resolution cross-sectional transmission electron microscopy, the first direct evidence of polymorphic transformation in pentacene thin films deposited on silicon oxide substrates. Polymorphic transformation from the thin-film phase to the bulk phase occurred preferentially near polycrystalline grain boundaries, which exhibit concave surfaces. This process is thought to be driven by compressive stress caused by the grain boundaries. In addition to this stress, lattice mismatch between the two phases also results in structural defect formation.

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

Size dependence of 13C nuclear spin-lattice relaxation in micro- and nanodiamonds

NASA Astrophysics Data System (ADS)

Panich, A. M.; Sergeev, N. A.; Shames, A. I.; Osipov, V. Yu; Boudou, J.-P.; Goren, S. D.

2015-02-01

Size dependence of physical properties of nanodiamond particles is of crucial importance for various applications in which defect density and location as well as relaxation processes play a significant role. In this work, the impact of defects induced by milling of micron-sized synthetic diamonds was studied by magnetic resonance techniques as a function of the particle size. EPR and 13C NMR studies of highly purified commercial synthetic micro- and nanodiamonds were done for various fractions separated by sizes. Noticeable acceleration of 13C nuclear spin-lattice relaxation with decreasing particle size was found. We showed that this effect is caused by the contribution to relaxation coming from the surface paramagnetic centers induced by sample milling. The developed theory of the spin-lattice relaxation for such a case shows good compliance with the experiment.

Fundamental Theory of Crystal Decomposition

DTIC Science & Technology

1991-05-01

rather than combine them as is often the case in a computation based on the density functional method.4 In the Case of a cluster embedded in a...classical lattice, special care needs to be taken to ensure that mathematical consistency is achieved between the cluster and the embedding lattice. This has...localizing potential or KKLP. Simulation of a large crystallite or an infinite lattice containing a point defect represented by a cluster and a

Studies of Point Defects and Defect Interactions in Metals Using Perturbed Gamma Gamma Angular Correlations

NASA Astrophysics Data System (ADS)

Shropshire, Steven Leslie

Point defects in plastically deformed Au, Pt, and Ni were studied with atomic-scale sensitivity using the perturbed gamma-gamma angular correlations (PAC) technique by monitoring formation and transformation of complexes of vacancy defects with very dilute ^{111}In/ ^{111}Cd solute probes. Three topics were investigated: (1) Production of vacancy defects during plastic deformation of Au was investigated to differentiate models of defect production. Concentrations of mono-, di-, and tri-vacancy species were measured in Au, and the ratio of mono- to di-vacancies was found to be independent of the amount of deformation. Results indicate that point defects are produced in correlated lattice locations, such as in "strings", as a consequence of dislocation interactions and not at random locations. (2) Hydrogen interactions with vacancy-solute complexes were studied in Pt. From thermal detrapping experiments, binding of hydrogen in complexes with mono-, di- and tri-vacancies was determined using a model for hydrogen diffusing in a medium with traps, with enthalpies all measured in the narrow range 0.23-0.28 eV, proving that the binding is insensitive to the precise structure of small vacancy clusters. Nuclear relaxation of the probe in a trivacancy complex in Pt was studied as a function of temperature, from which an activation energy of 0.34 eV was measured. This value is inconsistent with relaxation caused by diffusion or trapping of hydrogen, but explainable by dynamical hopping of the PAC probe atom in a cage of vacancies. (3) By observing transformations between vacancy-solute complexes induced by annihilation reactions, it was demonstrated that interstitials are produced during plastic deformation. The evolution of concentrations of the different vacancy complexes under an interstitial flux was measured and analyzed using a kinetic-rate model, from which interstitial capture cross-sections for the different vacancy complexes and the relative quantities of interstitial species in the flux were determined. Deformation of Au was found to produce only mono- and di-interstitial fluxes in a 1:2 ratio. Cross-sections increased rapidly with the number of vacancies, which is attributed to the amount of relaxation of lattice strains around solute-vacancy complexes.

A new oxidation based technique for artifact free TEM specimen preparation of nuclear graphite

NASA Astrophysics Data System (ADS)

Johns, Steve; Shin, Wontak; Kane, Joshua J.; Windes, William E.; Ubic, Rick; Karthik, Chinnathambi

2018-07-01

Graphite is a key component in designs of current and future nuclear reactors whose in-service lifetimes are dependent upon the mechanical performance of the graphite. Irradiation damage from fast neutrons creates lattice defects which have a dynamic effect on the microstructure and mechanical properties of graphite. Transmission electron microscopy (TEM) can offer real-time monitoring of the dynamic atomic-level response of graphite subjected to irradiation; however, conventional TEM specimen-preparation techniques, such as argon ion milling itself, damage the graphite specimen and introduce lattice defects. It is impossible to distinguish these defects from the ones created by electron or neutron irradiation. To ensure that TEM specimens are artifact-free, a new oxidation-based technique has been developed. Bulk nuclear grades of graphite (IG-110 and NBG-18) and highly oriented pyrolytic graphite (HOPG) were initially mechanically thinned to ∼60 μm. Discs 3 mm in diameter were then oxidized at temperatures between 575 °C and 625 °C in oxidizing gasses using a new jet-polisher-like set-up in order to achieve optimal oxidation conditions to create self-supporting electron-transparent TEM specimens. The quality of these oxidized specimens were established using optical and electron microscopy. Samples oxidized at 575 °C exhibited large areas of electron transparency and the corresponding lattice imaging showed no apparent damage to the graphite lattice.

A new oxidation based technique for artifact free TEM specimen preparation of nuclear graphite

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

Johns, Steve; Shin, Wontak; Kane, Joshua J.

Graphite is a key component in designs of current and future nuclear reactors whose in-service lifetimes are dependent upon the mechanical performance of the graphite. Irradiation damage from fast neutrons creates lattice defects which have a dynamic effect on the microstructure and mechanical properties of graphite. Transmission electron microscopy (TEM) can offer real-time monitoring of the dynamic atomic-level response of graphite subjected to irradiation; however, conventional TEM specimen-preparation techniques, such as argon ion milling itself, damage the graphite specimen and introduce lattice defects. It is impossible to distinguish these defects from the ones created by electron or neutron irradiation. Thus,tomore » ensure that TEM specimens are artifact-free, a new oxidation-based technique has been developed. Bulk nuclear grades of graphite (IG-110 and NBG-18) and highly oriented pyrolytic graphite (HOPG) were initially mechanically thinned to ~60μm. Discs 3mm in diameter were then oxidized at temperatures between 575°C and 625°C in oxidizing gasses using a new jet-polisher-like set-up in order to achieve optimal oxidation conditions to create self-supporting electron-transparent TEM specimens. The quality of these oxidized specimens were established using optical and electron microscopy. Samples oxidized at 575°C exhibited large areas of electron transparency and the corresponding lattice imaging showed no apparent damage to the graphite lattice.« less

A new oxidation based technique for artifact free TEM specimen preparation of nuclear graphite

DOE PAGES

Johns, Steve; Shin, Wontak; Kane, Joshua J.; ...

2018-04-03

Graphite is a key component in designs of current and future nuclear reactors whose in-service lifetimes are dependent upon the mechanical performance of the graphite. Irradiation damage from fast neutrons creates lattice defects which have a dynamic effect on the microstructure and mechanical properties of graphite. Transmission electron microscopy (TEM) can offer real-time monitoring of the dynamic atomic-level response of graphite subjected to irradiation; however, conventional TEM specimen-preparation techniques, such as argon ion milling itself, damage the graphite specimen and introduce lattice defects. It is impossible to distinguish these defects from the ones created by electron or neutron irradiation. Thus,tomore » ensure that TEM specimens are artifact-free, a new oxidation-based technique has been developed. Bulk nuclear grades of graphite (IG-110 and NBG-18) and highly oriented pyrolytic graphite (HOPG) were initially mechanically thinned to ~60μm. Discs 3mm in diameter were then oxidized at temperatures between 575°C and 625°C in oxidizing gasses using a new jet-polisher-like set-up in order to achieve optimal oxidation conditions to create self-supporting electron-transparent TEM specimens. The quality of these oxidized specimens were established using optical and electron microscopy. Samples oxidized at 575°C exhibited large areas of electron transparency and the corresponding lattice imaging showed no apparent damage to the graphite lattice.« less

Quantum correlation of path-entangled two-photon states in waveguide arrays with defects

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

Dou, Yiling; Xu, Lei; Han, Bin

We study the quantum correlation of path-entangled states of two photons in coupled one-dimensional waveguide arrays with lattice defects. Both off-diagonal and diagonal defects are considered, which show different effects on the quantum correlation of path-entangled two-photon states. Two-photon bunching or anti-bunching effects can be observed and controlled. The two photons are found to have a tendency to bunch at the side lobes with a repulsive off-diagonal defect, and the path-entanglement of the input two-photon state can be preserved during the propagation. We also found that defect modes may play an important role on the two-photon correlation of path-entangled statesmore » in the waveguide arrays. Due to the quantum interference effect, intriguing evolution dynamics of the two-photon correlation matrix elements with oscillation frequencies being either twice of or the same as that of a classical light wave, depending on the position of the correlation matrix element, is observed. Our results show that it is possible to manipulate the two-photon correlation properties of path-entangled states in waveguide arrays with lattice defects.« less

Influence of anisotropy on percolation and jamming of linear k-mers on square lattice with defects

NASA Astrophysics Data System (ADS)

Tarasevich, Yu Yu; Laptev, V. V.; Burmistrov, A. S.; Shinyaeva, T. S.

2015-09-01

By means of the Monte Carlo simulation, we study the layers produced by the random sequential adsorption of the linear rigid objects (k-mers also known as rigid or stiff rods, sticks, needles) onto the square lattice with defects in the presence of an external field. The value of k varies from 2 to 32. The point defects randomly and uniformly placed on the substrate hinder adsorption of the elongated objects. The external field affects isotropic deposition of the particles, consequently the deposited layers are anisotropic. We study the influence of the defect concentration, the length of the objects, and the external field on the percolation threshold and the jamming concentration. Our main findings are (i) the critical defect concentration at which the percolation never occurs even at jammed state decreases for short k-mers (k < 16) and increases for long k-mers (k > 16) as anisotropy increases, (ii) the corresponding critical k-mer concentration decreases with anisotropy growth, (iii) the jamming concentration decreases drastically with growth of k-mer length for any anisotropy, (iv) for short k-mers, the percolation threshold is almost insensitive to the defect concentration for any anisotropy.

Morphology evolution in strain-compensated multiple quantum well structures

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

Ledentsov, N. N., E-mail: nikolay.ledentsov@v-i-systems.com; Shchukin, V. A.; Rouvimov, S.

2014-01-20

Morphology evolution in (In,Ga)As-Ga(As,P) strain-compensated multilayer structures is studied. The effects of nanoscale interface corrugation and phase separation are evident after the third period of the multilayer structure and become more pronounced with each new stack until the sixth period. Then, the interface stabilizes pointing to the formation of strain-balanced equilibrium interface structure. The epitaxial structure remains defect-free up to the maximum number (twenty) of periods studied. In a structure with a high lattice mismatch between the neighboring layers, In{sub 0.40}Ga{sub 0.60}As/GaAs{sub 0.85}P{sub 0.15}, clusters of dislocations are revealed already in the third period. The observed phenomena are critical formore » proper engineering of optoelectronic devices.« less

Optical activity and defect/dopant evolution in ZnO implanted with Er

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

Azarov, Alexander; Galeckas, Augustinas; Kuznetsov, Andrej

2015-09-28

The effects of annealing on the optical properties and defect/dopant evolution in wurtzite (0001) ZnO single crystals implanted with Er ions are studied using a combination of Rutherford backscattering/channeling spectrometry and photoluminescence measurements. The results suggest a lattice recovery behavior dependent on ion dose and involving formation/evolution of an anomalous multipeak defect distribution, thermal stability of optically active Er complexes, and Er outdiffusion. An intermediate defect band occurring between the surface and ion-induced defects in the bulk is stable up to 900 °C and has a photoluminescence signature around 420 nm well corresponding to Zn interstitials. The optical activity of the Ermore » atoms reaches a maximum after annealing at 700 °C but is not directly associated to the ideal Zn site configuration, since the Er substitutional fraction is maximal already in the as-implanted state. In its turn, annealing at temperatures above 700 °C leads to dissociation of the optically active Er complexes with subsequent outdiffusion of Er accompanied by the efficient lattice recovery.« less

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.

The perfection and defect structure of organic hourglass inclusion K 2SO 4 crystals

NASA Astrophysics Data System (ADS)

Vetter, William M.; Totsuka, Hirono; Dudley, Michael; Kahr, Bart

2002-06-01

Hourglass inclusion crystals of K 2SO 4 were grown from aqueous solutions containing the dye acid fuchsin, and studied by synchrotron white-beam X-ray topography and reciprocal space mapping. Both self-nucleated and larger, seeded dye-included crystals were prepared, as well as comparable undoped crystals. While the dye modified the crystals' habit strongly, X-ray topographs showed it had no influence on their dislocation configurations, which were typical for solution-grown crystals. No kinematical contrast arising from the presence of the dye was observed that indicated dye-induced strain in the crystal lattice. Growth sector boundaries were visible in the dyed crystals but not in undoped crystals, implying there was a slightly higher lattice mismatch across growth sector boundaries in the dye-included crystals. Reciprocal space maps of small areas on an hourglass inclusion crystal within either a dye-included growth sector or an undoped growth sector showed single peaks with the same perfect crystal rocking curve width and no dilatation or tilt of the host lattice resulting from the dye's presence. These results showed hourglass inclusion crystals can be grown in which the presence of the dye disturbs the crystalline structure of the host salt minimally, and that hourglass inclusions have the nature of a solid solution.

Effect of substrate orientation on CdS homoepitaxy by molecular dynamics

DOE PAGES

Almeida, S.; Chavez, J. J.; Zhou, X. W.; ...

2016-02-10

CdS homoepitaxy growth was performed by molecular dynamics using different substrate orientations and structures in order to analyze the CdS crystallinity. As anticipated from thermodynamics of homoepitaxy, highly crystalline films with only point defects were obtained on substrates with rectangular surface geometries, including View the MathML source[112¯] zinc blende (ZB), [101¯0] wurtzite (WZ), [112¯0] WZ, [110][110] ZB, [010][010] ZB, and View the MathML source[1101110] ZB. In contrast, films grown on substrates with hexagonal surface geometries, corresponding to the [0001][0001] WZ and [111][111] ZB growth directions, showed structures with a large number of defects including; anti-sites, vacancies, stacking faults, twinning, andmore » polytypism. WZ and ZB transitions and grain boundaries are identified using a lattice identification algorithm and represented graphically in a structural map. A dislocation analysis was performed to detect, identify, and quantify linear defects within the atomistic data. Systematic simulations using different temperatures, deposition rates, and substrate polarities were perform to analyze the trends of dislocation densities on [0001][0001] WZ direction and showed persistent polytypism. As a result, the polytypism observed in the films grown on the substrates with hexagonal surface geometry is attributed to the similar formation energies of the WZ and ZB phases.« less

Investigation of the influence of irradiation with Fe+7 ions on structural properties of AlN ceramics

NASA Astrophysics Data System (ADS)

Kozlovskiy, A.; Dukenbayev, K.; Ivanov, I.; Kozin, S.; Aleksandrenko, V.; Kurakhmedov, A.; Sambaev, E.; Kenzhina, I.; Tosi, D.; Loginov, V.; Zdorovets, M.

2018-06-01

The paper presents the results of investigation of defect formation in AlN ceramics under Fe+7 ion irradiation with a fluence from 1 × 1011 to 1 × 1014 ion cm‑2. The change in the main crystallographic characteristics, the decrease in the magnitude of Griffiths criterion, and the increase in the average voltage as a result of irradiation are caused by the appearance of additional defects in the structure and their further evolution leading to a change in the degree of crystallinity. For samples irradiated with Fe+7 ions to a dose of 1 × 1011 ion cm‑2, the formation of pyramidal hillocks is observed on the surface, whose average height is 17–20 nm. An increase in the irradiation dose leads to an increase in chillocks size and their density. At the same time, at large irradiation doses, the formation of conglomerates of chyllocks and grooves on the samples surface is observed. The change in surface morphology, the formation of chyllocks on the ceramic surface, and the dependence of the change in crystallographic characteristics during irradiation make it possible to unambiguously associate the formation of radiation defects in the structure of the ceramic with energy losses in elastic and inelastic interactions of iron ions with lattice atoms.

Hydrogen Passivation of Interstitial Zn Defects in Heteroepitaxial InP Cell Structures and Influence on Device Characteristics

NASA Technical Reports Server (NTRS)

Ringel, S. A.; Chatterjee, B.

2004-01-01

Hydrogen passivation of heteroepitaxial InP solar cells is of recent interest for deactivation of dislocations and other defects caused by the cell/substrate lattice mismatch that currently limit the photovoltaic performance of these devices. In this paper we present strong evidence that, in addition to direct hydrogen-dislocation interactions, hydrogen forms complexes with the high concentration of interstitial Zn defects present within the p(+) Zn-doped emitter of MOCVD-grown heteroepitaxial InP devices, resulting in a dramatic increase of the forward bias turn-on voltage by as much as 280 mV, from 680 mV to 960 mV. This shift is reproducible and thermally reversible and no such effect is observed for either n(+)p structures or homoepitaxial p(+)n structures grown under identical conditions. A combination of photoluminescence (PL), electrochemical C-V dopant profiling, SIMS and I-V measurements were performed on a set of samples having undergone a matrix of hydrogenation and post-hydrogenation annealing conditions to investigate the source of this voltage enhancement and confirm the expected role of interstitial Zn and hydrogen. A precise correlation between all measurements is demonstrated which indicates that Zn interstitials within the p(+) emitter and their interaction with hydrogen are indeed responsible for this device behavior.

Triple and Quadruple Junctions Thermophotovoltaic Devices Lattice Matched to InP

NASA Technical Reports Server (NTRS)

Bhusal, L.; Freundlich, A.

2007-01-01

Thermophotovoltaic (TPV) conversion of IR radiation emanating from a radioisotope heat source is under consideration for deep space exploration. Ideally, for radiator temperatures of interest, the TPV cell must convert efficiently photons in the 0.4-0.7 eV spectral range. Best experimental data for single junction cells are obtained for lattice-mismatched 0.55 eV InGaAs based devices. It was suggested, that a tandem InGaAs based TPV cell made by monolithically combining two or more lattice mismatched InGaAs subcells on InP would result in a sizeable efficiency improvement. However, from a practical standpoint the implementation of more than two subcells with lattice mismatch systems will require extremely thick graded layers (defect filtering systems) to accommodate the lattice mismatch between the sub-cells and could detrimentally affect the recycling of the unused IR energy to the emitter. A buffer structure, consisting of various InPAs layers, is incorporated to accommodate the lattice mismatch between the high and low bandgap subcells. There are evidences that the presence of the buffer structure may generate defects, which could extend down to the underlying InGaAs layer. The unusual large band gap lowering observed in GaAs(1-x)N(x) with low nitrogen fraction [1] has sparked a new interest in the development of dilute nitrogen containing III-V semiconductors for long-wavelength optoelectronic devices (e.g. IR lasers, detector, solar cells) [2-7]. Lattice matched Ga1-yInyNxAs1-x on InP has recently been investigated for the potential use in the mid-infrared device applications [8], and it could be a strong candidate for the applications in TPV devices. This novel quaternary alloy allows the tuning of the band gap from 1.42 eV to below 1 eV on GaAs and band gap as low as 0.6eV when strained to InP, but it has its own limitations. To achieve such a low band gap using the quaternary Ga1-yInyNxAs1-x, either it needs to be strained on InP, which creates further complications due to the creation of defects and short life of the device or to introduce high content of indium, which again is found problematic due to the difficulties in diluting nitrogen in the presence of high indium [9]. An availability of material of proper band gap and lattice matching on InP are important issues for the development of TPV devices to perform better. To address those issues, recently we have shown that by adjusting the thickness of individual sublayers and the nitrogen composition, strain balanced GaAs(1-x)N(x)/InAs(1-y)N(y) superlattice can be designed to be both lattice matched to InP and have an effective bandgap in the desirable 0.4- 0.7eV range [10,11]. Theoretically the already reduced band gap of GaAs(1-x)N(x), due to the nitrogen effects, can be further reduced by subjecting it to a biaxial tensile strain, for example, by fabricating pseudomorphically strained layers on commonly available InP substrates. While such an approach in principle could allow access to smaller band gap (longer wavelength), only a few atomic monolayers of the material can be grown due to the large lattice mismatch between GaAs(1-x)N(x) and InP (approx.3.8-4.8 % for x<0.05, 300K). This limitation can be avoided using the principle of strain balancing [12], by introducing the alternating layers of InAs(1-y)N(y) with opposite strain (approx.2.4-3.1% for x<0.05, 300K) in combination with GaAs(1-x)N(x). Therefore, even an infinite pseudomorphically strained superlattice thickness can be realized from a sequence of GaAs(1-x)N(x) and InAs(1-y)N(y) layers if the thickness of each layer is kept below the threshold for its lattice relaxation

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.

Controlling the energy of defects and interfaces in the amplitude expansion of the phase-field crystal model

NASA Astrophysics Data System (ADS)

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

2017-08-01

One of the major difficulties in employing phase-field crystal (PFC) modeling and the associated amplitude (APFC) formulation is the ability to tune model parameters to match experimental quantities. In this work, we address the problem of tuning the defect core and interface energies in the APFC formulation. We show that the addition of a single term to the free-energy functional can be used to increase the solid-liquid interface and defect energies in a well-controlled fashion, without any major change to other features. The influence of the newly added term is explored in two-dimensional triangular and honeycomb structures as well as bcc and fcc lattices in three dimensions. In addition, a finite-element method (FEM) is developed for the model that incorporates a mesh refinement scheme. The combination of the FEM and mesh refinement to simulate amplitude expansion with a new energy term provides a method of controlling microscopic features such as defect and interface energies while simultaneously delivering a coarse-grained examination of the system.

In situ high temperature microwave microscope for nondestructive detection of surface and sub-surface defects.

PubMed

Wang, Peiyu; Li, Zhencheng; Pei, Yongmao

2018-04-16

An in situ high temperature microwave microscope was built for detecting surface and sub-subsurface structures and defects. This system was heated with a self-designed quartz lamp radiation module, which is capable of heating to 800°C. A line scanning of a metal grating showed a super resolution of 0.5 mm (λ/600) at 1 GHz. In situ scanning detections of surface hole defects on an aluminium plate and a glass fiber reinforced plastic (GFRP) plate were conducted at different high temperatures. A post processing algorithm was proposed to remove the background noises induced by high temperatures and the 3.0 mm-spaced hole defects were clearly resolved. Besides, hexagonal honeycomb lattices were in situ detected and clearly resolved under a 1.0 mm-thick face panel at 20°C and 50°C, respectively. The core wall positions and bonding width were accurately detected and evaluated. In summary, this in situ microwave microscope is feasible and effective in sub-surface detection and super resolution imaging at different high temperatures.

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

Quasiparticle Scattering in the Rashba Semiconductor BiTeBr: The Roles of Spin and Defect Lattice Site.

PubMed

Butler, Christopher John; Yang, Po-Ya; Sankar, Raman; Lien, Yen-Neng; Lu, Chun-I; Chang, Luo-Yueh; Chen, Chia-Hao; Wei, Ching-Ming; Chou, Fang-Cheng; Lin, Minn-Tsong

2016-09-28

Observations of quasiparticle interference have been used in recent years to examine exotic carrier behavior at the surfaces of emergent materials, connecting carrier dispersion and scattering dynamics to real-space features with atomic resolution. We observe quasiparticle interference in the strongly Rashba split 2DEG-like surface band found at the tellurium termination of BiTeBr and examine two mechanisms governing quasiparticle scattering: We confirm the suppression of spin-flip scattering by comparing measured quasiparticle interference with a spin-dependent elastic scattering model applied to the calculated spectral function. We also use atomically resolved STM maps to identify point defect lattice sites and spectro-microscopy imaging to discern their varying scattering strengths, which we understand in terms of the calculated orbital characteristics of the surface band. Defects on the Bi sublattice cause the strongest scattering of the predominantly Bi 6p derived surface band, with other defects causing nearly no scattering near the conduction band minimum.

Sculpting Nanoscale Functional Channels in Complex Oxides Using Energetic Ions and Electrons

DOE PAGES

Sachan, Ritesh; Zarkadoula, Eva; Ou, Xin; ...

2018-04-26

The formation of metastable phases has attracted significant attention because of their unique properties and potential functionalities. In the present study, we demonstrate the phase conversion of energetic-ion-induced amorphous nanochannels/tracks into a metastable defect fluorite in A 2B 2O 7 structured complex oxides by electron irradiation. Through in situ electron irradiation experiments in a scanning transmission electron microscope, we observe electron-induced epitaxial crystallization of the amorphous nanochannels in Yb 2Ti 2O 7 into the defect fluorite. This energetic-electron-induced phase transformation is attributed to the coupled effect of ionization-induced electronic excitations and local heating, along with subthreshold elastic energy transfers. Wemore » also show the role of ionic radii of A-site cations (A = Yb, Gd, and Sm) and B-site cations (Ti and Zr) in facilitating the electron-beam-induced crystallization of the amorphous phase to the defect-fluorite structure. The formation of the defect-fluorite structure is eased by the decrease in the difference between ionic radii of A- and B-site cations in the lattice. Molecular dynamics simulations of thermal annealing of the amorphous phase nanochannels in A 2B 2O 7 draw parallels to the electron-irradiation-induced crystallization and confirm the role of ionic radii in lowering the barrier for crystallization. Furthermore, these results suggest that employing guided electron irradiation with atomic precision is a useful technique for selected area phase formation in nanoscale printed devices.« less

Sculpting Nanoscale Functional Channels in Complex Oxides Using Energetic Ions and Electrons

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

Sachan, Ritesh; Zarkadoula, Eva; Ou, Xin

The formation of metastable phases has attracted significant attention because of their unique properties and potential functionalities. In the present study, we demonstrate the phase conversion of energetic-ion-induced amorphous nanochannels/tracks into a metastable defect fluorite in A 2B 2O 7 structured complex oxides by electron irradiation. Through in situ electron irradiation experiments in a scanning transmission electron microscope, we observe electron-induced epitaxial crystallization of the amorphous nanochannels in Yb 2Ti 2O 7 into the defect fluorite. This energetic-electron-induced phase transformation is attributed to the coupled effect of ionization-induced electronic excitations and local heating, along with subthreshold elastic energy transfers. Wemore » also show the role of ionic radii of A-site cations (A = Yb, Gd, and Sm) and B-site cations (Ti and Zr) in facilitating the electron-beam-induced crystallization of the amorphous phase to the defect-fluorite structure. The formation of the defect-fluorite structure is eased by the decrease in the difference between ionic radii of A- and B-site cations in the lattice. Molecular dynamics simulations of thermal annealing of the amorphous phase nanochannels in A 2B 2O 7 draw parallels to the electron-irradiation-induced crystallization and confirm the role of ionic radii in lowering the barrier for crystallization. Furthermore, these results suggest that employing guided electron irradiation with atomic precision is a useful technique for selected area phase formation in nanoscale printed devices.« less

Dependency links can hinder the evolution of cooperation in the prisoner's dilemma game on lattices and networks.

PubMed

Wang, Xuwen; Nie, Sen; Wang, Binghong

2015-01-01

Networks with dependency links are more vulnerable when facing the attacks. Recent research also has demonstrated that the interdependent groups support the spreading of cooperation. We study the prisoner's dilemma games on spatial networks with dependency links, in which a fraction of individual pairs is selected to depend on each other. The dependency individuals can gain an extra payoff whose value is between the payoff of mutual cooperation and the value of temptation to defect. Thus, this mechanism reflects that the dependency relation is stronger than the relation of ordinary mutual cooperation, but it is not large enough to cause the defection of the dependency pair. We show that the dependence of individuals hinders, promotes and never affects the cooperation on regular ring networks, square lattice, random and scale-free networks, respectively. The results for the square lattice and regular ring networks are demonstrated by the pair approximation.

Temperature dependence of helium-implantation-induced lattice swelling in polycrystalline tungsten: X-ray micro-diffraction and Eigenstrain modelling

DOE PAGES

de Broglie, I.; Beck, C. E.; Liu, W.; ...

2015-05-30

Using synchrotron X-ray micro-diffraction and Eigenstrain analysis the distribution of lattice swelling near grain boundaries in helium-implanted polycrystalline tungsten is quantified. Samples heat-treated at up to 1473 K after implantation show less uniform lattice swelling that varies significantly from grain to grain compared to as-implanted samples. An increase in lattice swelling is found in the vicinity of some grain boundaries, even at depths beyond the implanted layer. As a result, these findings are discussed in terms of the evolution of helium-ion-implantation-induced defects.

Temperature dependence of helium-implantation-induced lattice swelling in polycrystalline tungsten: X-ray micro-diffraction and Eigenstrain modelling

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

de Broglie, I.; Beck, C. E.; Liu, W.

Using synchrotron X-ray micro-diffraction and Eigenstrain analysis the distribution of lattice swelling near grain boundaries in helium-implanted polycrystalline tungsten is quantified. Samples heat-treated at up to 1473 K after implantation show less uniform lattice swelling that varies significantly from grain to grain compared to as-implanted samples. An increase in lattice swelling is found in the vicinity of some grain boundaries, even at depths beyond the implanted layer. As a result, these findings are discussed in terms of the evolution of helium-ion-implantation-induced defects.

Quantum random walks on congested lattices and the effect of dephasing

PubMed Central

Motes, Keith R.; Gilchrist, Alexei; Rohde, Peter P.

2016-01-01

We consider quantum random walks on congested lattices and contrast them to classical random walks. Congestion is modelled on lattices that contain static defects which reverse the walker’s direction. We implement a dephasing process after each step which allows us to smoothly interpolate between classical and quantum random walks as well as study the effect of dephasing on the quantum walk. Our key results show that a quantum walker escapes a finite boundary dramatically faster than a classical walker and that this advantage remains in the presence of heavily congested lattices. PMID:26812924

Multiscale crystal defect dynamics: A coarse-grained lattice defect model based on crystal microstructure

NASA Astrophysics Data System (ADS)

Lyu, Dandan; Li, Shaofan

2017-10-01

Crystal defects have microstructure, and this microstructure should be related to the microstructure of the original crystal. Hence each type of crystals may have similar defects due to the same failure mechanism originated from the same microstructure, if they are under the same loading conditions. In this work, we propose a multiscale crystal defect dynamics (MCDD) model that models defects by considering its intrinsic microstructure derived from the microstructure or material genome of the original perfect crystal. The main novelties of present work are: (1) the discrete exterior calculus and algebraic topology theory are used to construct a scale-up (coarse-grained) dual lattice model for crystal defects, which may represent all possible defect modes inside a crystal; (2) a higher order Cauchy-Born rule (up to the fourth order) is adopted to construct atomistic-informed constitutive relations for various defect process zones, and (3) an hierarchical strain gradient theory based finite element formulation is developed to support an hierarchical multiscale cohesive (process) zone model for various defects in a unified formulation. The efficiency of MCDD computational algorithm allows us to simulate dynamic defect evolution at large scale while taking into account atomistic interaction. The MCDD model has been validated by comparing of the results of MCDD simulations with that of molecular dynamics (MD) in the cases of nanoindentation and uniaxial tension. Numerical simulations have shown that MCDD model can predict dislocation nucleation induced instability and inelastic deformation, and thus it may provide an alternative solution to study crystal plasticity.

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.

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.

A novel approach to obtain highly intense self-activated photoluminescence emissions in hydroxyapatite nanoparticles

NASA Astrophysics Data System (ADS)

Machado, Thales R.; Sczancoski, Júlio C.; Beltrán-Mir, Héctor; Nogueira, Içamira C.; Li, Máximo S.; Andrés, Juan; Cordoncillo, Eloisa; Longo, Elson

2017-05-01

Defect-related photoluminescence (PL) in materials have attracted interest for applications including near ultraviolet (NUV) excitable light-emitting diodes and in biomedical field. In this paper, hydroxyapatite [Ca10(PO4)6(OH)2] nanorods with intense PL bands (bluish- and yellowish-white emissions) were obtained when excited under NUV radiation at room temperature. These nanoparticles were synthesized via chemical precipitation at 90 °C followed by distinct heat treatments temperatures (200-800 °C). Intense and broad emission profiles were achieved at 350 °C (380-750 nm) and 400 °C (380-800 nm). UV-Vis spectroscopy revealed band gap energies (5.58-5.78 eV) higher than the excitation energies ( 3.54 and 2.98 eV at 350 and 415 nm, respectively), confirming the contribution of defect energy levels within the forbidden zone for PL emissions. The structural features were characterized by X-ray diffraction, Rietveld refinement, thermogravimetric analysis, and Fourier transform infrared spectroscopy. By means of these techniques, the relation between structural order-disorder induced by defects, chemical reactions at both lattice and surface of the materials as well as the PL, without activator centers, was discussed in details.

Point defects in the 1 T' and 2 H phases of single-layer MoS2: A comparative first-principles study

NASA Astrophysics Data System (ADS)

Pizzochero, Michele; Yazyev, Oleg V.

2017-12-01

The metastable 1 T' phase of layered transition metal dichalcogenides has recently attracted considerable interest due to electronic properties, possible topological phases, and catalytic activity. We report a comprehensive theoretical investigation of intrinsic point defects in the 1 T' crystalline phase of single-layer molybdenum disulfide (1 T'-MoS2 ) and provide comparison to the well-studied semiconducting 2 H phase. Based on density functional theory calculations, we explore a large number of configurations of vacancy, adatom, and antisite defects and analyze their atomic structure, thermodynamic stability, and electronic and magnetic properties. The emerging picture suggests that, under thermodynamic equilibrium, 1 T'-MoS2 is more prone to hosting lattice imperfections than the 2 H phase. More specifically, our findings reveal that the S atoms that are closer to the Mo atomic plane are the most reactive sites. Similarly to the 2 H phase, S vacancies and adatoms in 1 T'-MoS2 are very likely to occur while Mo adatoms and antisites induce local magnetic moments. Contrary to the 2 H phase, Mo vacancies in 1 T'-MoS2 are expected to be an abundant defect due to the structural relaxation that plays a major role in lowering the defect formation energy. Overall, our study predicts that the realization of high-quality flakes of 1 T'-MoS2 should be carried out under very careful laboratory conditions but at the same time the facile defects introduction can be exploited to tailor physical and chemical properties of this polymorph.

The Crystal Structure of Micro- and Nanopowders of ZnS Studied by EPR of Mn2+ and XRD.

PubMed

Nosenko, Valentyna; Vorona, Igor; Grachev, Valentyn; Ishchenko, Stanislav; Baran, Nikolai; Becherikov, Yurii; Zhuk, Anton; Polishchuk, Yuliya; Kladko, Vasyl; Selishchev, Alexander

2016-12-01

The crystal structure of micro- and nanopowders of ZnS doped with different impurities was analyzed by the electron paramagnetic resonance (EPR) of Mn 2+ and XRD methods. The powders of ZnS:Cu, ZnS:Mn, ZnS:Co, and ZnS:Eu with the particle sizes of 5-7 μm, 50-200 nm, 7-10 μm, and 5-7 nm, respectively, were studied. Manganese was incorporated in the crystal lattice of all the samples as uncontrolled impurity or by doping. The Mn 2+ ions were used as EPR structural probes. It is found that the ZnS:Cu has the cubic structure, the ZnS:Mn has the hexagonal structure with a rhombic distortion, the ZnS:Co is the mixture of the cubic and hexagonal phases in the ratio of 1:10, and the ZnS:Eu has the cubic structure and a distorted cubic structure with stacking defects in the ratio 3:1. The EPR technique is shown to be a powerful tool in the determination of the crystal structure for mixed-polytype ZnS powders and powders with small nanoparticles. It allows observation of the stacking defects, which is revealed in the XRD spectra.

Defect mediated magnetic interaction and high Tc ferromagnetism in Co doped ZnO nanoparticles.

PubMed

Pal, Bappaditya; Giri, P K

2011-10-01

Structural, optical and magnetic studies have been carried out for the Co-doped ZnO nanoparticles (NPs). ZnO NPs are doped with 3% and 5% Co using ball milling and ferromagnetism (FM) is studied at room temperature and above. A high Curie temperature (Tc) has been observed from the Co doped ZnO NPs. X-ray diffraction and high resolution transmission electron microscopy analysis confirm the absence of metallic Co clusters or any other phase different from würtzite-type ZnO. UV-visible absorption and photoluminescence studies on the doped samples show change in band structure and oxygen vacancy defects, respectively. Micro-Raman studies of doped samples shows defect related additional strong bands at 547 and 574 cm(-1) confirming the presence of oxygen vacancy defects in ZnO lattice. The field dependence of magnetization (M-H curve) measured at room temperature exhibits the clear M-H loop with saturation magnetization and coercive field of the order of 4-6 emu/g and 260 G, respectively. Temperature dependence of magnetization measurement shows sharp ferromagnetic to paramagnetic transition with a high Tc = 791 K for 3% Co doped ZnO NPs. Ferromagnetic ordering is interpreted in terms of overlapping of polarons mediated through oxygen vacancy defects based on the bound magnetic polaron (BMP) model. We show that the observed FM data fits well with the BMP model involving localised carriers and magnetic cations.

Structural characterization of niobium oxide thin films grown on SrTiO3 (111) and (La,Sr)(Al,Ta)O3 (111) substrates

NASA Astrophysics Data System (ADS)

Dhamdhere, Ajit R.; Hadamek, Tobias; Posadas, Agham B.; Demkov, Alexander A.; Smith, David J.

2016-12-01

Niobium oxide thin films have been grown by molecular beam epitaxy on SrTiO3 (STO) (111) and (La0.18Sr0.82)(Al0.59Ta0.41)O3 (LSAT) (111) substrates. Transmission electron microscopy (TEM) confirmed the formation of high quality films with coherent interfaces. Films grown with higher oxygen pressure on STO (111) resulted in a (110)-oriented NbO2 phase with a distorted rutile structure, which can be described as body-centered tetragonal. The a lattice parameter of NbO2 was determined to be ˜13.8 Å in good agreement with neutron diffraction results published in the literature. Films grown on LSAT (111) at lower oxygen pressure produced the NbO phase with a defective rock salt cubic structure. The NbO lattice parameter was determined to be a ≈ 4.26 Å. The film phase/structure identification from TEM was in good agreement with in situ x-ray photoelectron spectroscopy measurements that confirmed the dioxide and monoxide phases, respectively. The atomic structure of the NbO2/STO and NbO/LSAT interfaces was determined based on comparisons between high-resolution electron micrographs and image simulations.

Large-scale atomistic simulations of helium-3 bubble growth in complex palladium alloys

DOE PAGES

Hale, Lucas M.; Zimmerman, Jonathan A.; Wong, Bryan M.

2016-05-18

Palladium is an attractive material for hydrogen and hydrogen-isotope storage applications due to its properties of large storage density and high diffusion of lattice hydrogen. When considering tritium storage, the material’s structural and mechanical integrity is threatened by both the embrittlement effect of hydrogen and the creation and evolution of additional crystal defects (e.g., dislocations, stacking faults) caused by the formation and growth of helium-3 bubbles. Using recently developed inter-atomic potentials for the palladium-silver-hydrogen system, we perform large-scale atomistic simulations to examine the defect-mediated mechanisms that govern helium bubble growth. Our simulations show the evolution of a distribution of materialmore » defects, and we compare the material behavior displayed with expectations from experiment and theory. In conclusion, we also present density functional theory calculations to characterize ideal tensile and shear strengths for these materials, which enable the understanding of how and why our developed potentials either meet or confound these expectations.« less

Characterization of GaSb/InAs type II infrared detectors at very long wavelengths: carrier scattering at defect clusters

NASA Astrophysics Data System (ADS)

Kitchin, M. R.; Jaros, M.

2003-06-01

We report a systematic study into carrier scattering by isovalent defects within GaSb/InAs superlattices. The heterostructure system which we investigate has attracted recent interest as the active region of a photodetector for very long wavelength infrared (VLWIR) (⩾12 μm) radiation. To achieve our objective, we employed models of the electronic band structure and scattering cross-section. We considered isolated, substitutional defects at each atom site throughout the unit cell in turn and found that the scattering magnitude generally follows the carrier envelope function, being greatest where the overlap of charge with the defect is highest. We scrutinized the contribution of lattice relaxation around defects to the overall scattering, by comparing calculations where this effect was, in turn, included and excluded. We identified some anomalous contributions of relaxation to both qualitative and quantitative features of the cross-section. Physical mechanisms to explain these effects must be arrived at in order to attain satisfactory characterization of these materials, highlighting the need for both microscopic models and further research. Additional modelling of islands of such defects indicated that the cross-section is proportional to the square of the number of constituent atoms, for both carrier types (holes and electrons) and each defect type. This article demonstrates important links between key growth issues and the dynamical properties of these novel semiconductor devices.

Phase separation and defect formation in stable, metastable, and unstable GaInAsSb alloys for infrared applications

NASA Astrophysics Data System (ADS)

Yildirim, Asli

GaInAsSb is a promising material for mid-infrared devices such as lasers and detectors because it is a direct band gap material with large radiative coefficient and a cut-off wavelength that can be varied across the mid-infrared (from 1.7 to 4.9 mum) while remaining lattice matched to GaSb. On the other hand, the potential of the alloy is hampered by predicted ranges of concentration where the constituents of the alloy become immiscible when the crystal is grown near thermodynamic equilibrium at typical growth temperatures. There have been efforts to extend the wavelength of GaInAsSb alloys through such techniques as digital alloy growth and non-equilibrium growth, but most of the compositional range has for a long time been inaccessible due to immiscibility challenges. Theoretical studies also supported the existence of thermodynamic immiscibility gaps for non-equilibrium growth conditions. Lower growth temperatures lead to shorther adatom diffusion length. While a shorter adatom diffusion length suppresses phase separation, too short an adatom length is associated with increased defect formation and eventually loss of crystallinity. On the other hand, hotter growth temperatures move epitaxial growth closer to thermodynamic equilib- rium conditions, and will eventually cause phase separation to occur. In this study thick 2 um; bulk GaInAsSb layers lattice-matched to GaSb substrates were grown across the entire (lattice-matched) compositional range at low growth temperatures (450° C), including the immiscibility region, when grown under non-equilibrium conditions with MBE. High quality epitaxial layers were grown for all compositions, as evidenced by smooth morphology (atomic force microscopy), high structural quality (X-ray diffraction), low alloy fluctuactions (electron dispersive spectroscopy in cross sectioned samples), and bright room temperature photoluminescence. Because initial theoretical efforts have suggessted that lattice strain can influence layer stability, we have studied effects of strain on alloy stability. Unstable and metastable alloys were grown hot enough for the onset of phase separation, then progressively strained and characterized. We show that strain is effective in suppressing phase separation. Finally, we performed time-resolved carrier lifetime measurements for InAsSb alloy with low concentrations of Ga to investigate the role of Ga in influencing nonradiative carrier recombination. There have been studies on non-Ga containing antimonide structures (InAsSb, InAs/InAsSb) that show long carrier lifetimes, which suggest that Ga plays a role in reducing carrier lifetime, because Ga-containing structures such as InAs/GaSb superlattices have much shorter carrier lifetimes. Ga may reduce carrier lifetime through native defects that increase background carrier concentration, or that create mid-gap electronic states. Here, a series of GaInAsSb alloys were grown with low to zero Ga concentration. No difference in carrier lifetime was observed between Ga and Ga-free structures, and minority carrier lifetimes > 600 ns were observed. Additional work remains to be done to obtain background carrier densities in the samples with Hall measurements.

Photonic crystals: Theory and device applications

NASA Astrophysics Data System (ADS)

Fan, Shanhui

In this thesis, first-principle frequency-domain and time-domain methods are developed and applied to investigate various properties and device applications of photonic crystals. In Chapter 2, I discuss the two numerical methods used to investigate the properties of photonic crystals. The first solves Maxwell's equations in the frequency domain, while the second solves the equations in the time domain. The frequency-domain method yields the frequency, polarization, symmetry, and field distribution of every eigenmode of the system; the time-domain method allows one to determine the temporal behavior of the modes. In Chapter 3, a new class of three-dimensional photonic crystal structures is introduced that is amenable for fabrication at submicron-length scales. The structures give rise to a 3D photonic bandgap. They consist of a layered structure in which a series of cylindrical air holes are etched at normal incidence. The calculation demonstrates the existence of a gap as large as 14% of the mid-gap frequency using Si, SiO2, and air; and 23% using Si and air. In Chapter 4, the bandstructure and transmission properties of three-dimensional metallodielectric photonic crystals are presented. The metallodielectric crystals are modeled as perfect electrical conducting objects embedded in dielectric media. We investigate the face-centered-cubic (fcc) lattice, and the diamond lattice. Partial gaps are predicted in the fcc lattice, in excellent agreement with recent experiments. Complete gaps are found in a diamond lattice of isolated metal spheres. The gaps appear between the second and third bands, and their sizes can be larger than 60% when the radius of the spheres exceeds 21% of the cubic unit cell size. In Chapter 5, I investigate the properties of resonant modes which arise from the introduction of local defects in two-dimensional (2D) and 3D photonic crystals. The properties of these modes can be controlled by changing the nature and the size of the defects. The symmetry associated with these modes translates into an orbital angular momentum for each photon. In Chapter 6, a new type of high-Q microcavity is introduced that consists of a channel waveguide and a one-dimensional photonic crystal. A band gap for the guided modes is opened and a sharp resonant state is created by adding a defect in the periodic system. Strong field confinement of the defect can be achieved with a modal volume less than half of a cubic wavelength. The coupling efficiency to this mode from a channel waveguide exceeds 80%. In Chapter 7, a tunable single-mode waveguide microcavity is proposed that is well suited for frequency modulations and switching. The cavity mode has a volume of less than one cubic half-wavelength, and the resonant frequency is tuned by refractive-index modulation. Picosecond on-off switching times are achievable when two of these cavities are placed in series. In Chapter 8, I show that a thin slab of two-dimensional photonic crystal can alter drastically the radiation pattern of spontaneous emission. By eliminating all guided modes at the transition frequencies, spontaneous emission can be coupled entirely to free space modes. (Copies available exclusively from MIT Libraries, Rm. 14- 0551, Cambridge, MA 02139-4307. Ph. 617-253-5668; Fax 617-253-1690.) (Abstract shortened by UMI.)

Progress Report for the Joint Services Electronic Program for the Period April 1, 1989 through March 31, 1990 (Coordinated Science Laboratory, University of Illinois at Urbana-Champaign)

DTIC Science & Technology

1990-06-30

since the projected ion range is of the order of lattice constants. Thus, we have extended our thermal-dopant incorporation model and have developed...bombardment results in residual lattice damage, which degrades electrical and optical properties. Obviously, at sufficiently high acceleration energies...understand the details of collisional lattice dynamics and ion-induced defect for- mation and annihilation. In addition, the simulations are providing, for

Phonon Scattering in Thermoelectrics: Thermal Transport, Strong Anharmonicity, and Emergent Quasiparticles

NASA Astrophysics Data System (ADS)

Delaire, Olivier

Modern neutron and x-ray spectrometers can map phonon dispersions and scattering rates throughout reciprocal space, providing unique insights into microscopic scattering mechanisms, including anharmonicity, electron-phonon coupling, or scattering by defects and nanostructures. In addition, first-principles simulations enable the rationalization of extensive experimental datasets. In particular, ab-initio molecular dynamics simulations can capture striking effects of anharmonicity near lattice instabilities. A number of high-performance thermoelectric materials are found in the vicinity of lattice instabilities, including Pb chalcogenides PbX, SnSe, Cu2Se, among others. The large phonon anharmonicity found in such compounds suppresses the lattice thermal conductivity, enhancing their thermoelectric efficiency. In this presentation, I will present results from our investigations of phonons in these materials using neutron and x-ray scattering combined with first-principles simulations, focusing on anharmonic effects near lattice instabilities. I will show how strong anharmonicity can lead to emergent quasiparticles qualitatively different from harmonic phonons, which we probe in our measurements and simulations of the phonon self-energy. Commonalities between systems will be highlighted, including connections between strong anharmonicity and the electronic structure. Funding from US DOE, Office of Basic Energy Sciences, Materials Science and Engineering Division, Office of Science Early Career program (DE-SC0016166), and as part of the S3TEC EFRC (DE-SC0001299).

Excited configurations of hydrogen in the BaTiO3 -xHx perovskite lattice associated with hydrogen exchange and transport

NASA Astrophysics Data System (ADS)

Ito, T. U.; Koda, A.; Shimomura, K.; Higemoto, W.; Matsuzaki, T.; Kobayashi, Y.; Kageyama, H.

2017-01-01

Excited configurations of hydrogen in the oxyhydride BaTiO3 -xHx (x =0.1 -0.5 ), which are considered to be involved in its hydrogen transport and exchange processes, were investigated by positive muon spin relaxation spectroscopy using muonium (Mu) as a pseudoisotope of hydrogen. Muons implanted into the BaTiO3 -xHx perovskite lattice were mainly found in two qualitatively different metastable states. One was assigned to a highly mobile interstitial protonic state, which is commonly observed in perovskite oxides. The other was found to form an entangled two spin-1/2 system with the nuclear spin of an H- ion at the anion site. The structure of the (H,Mu) complex agrees well with that of a neutralized center containing two H- ions at a doubly charged oxygen vacancy, which was predicted to form in the SrTiO3 -δ perovskite lattice by a computational study [Y. Iwazaki et al., APL Mater. 2, 012103 (2014), 10.1063/1.4854355]. Above 100 K, interstitial Mu+ diffusion and retrapping to a deep defect were observed, which could be a rate-limiting step of macroscopic Mu/H transport in the BaTiO3 -xHx lattice.

Simulation of Electromigration Based on Resistor Networks

NASA Astrophysics Data System (ADS)

Patrinos, Anthony John

A two dimensional computer simulation of electromigration based on resistor networks was designed and implemented. The model utilizes a realistic grain structure generated by the Monte Carlo method and takes specific account of the local effects through which electromigration damage progresses. The dynamic evolution of the simulated thin film is governed by the local current and temperature distributions. The current distribution is calculated by superimposing a two dimensional electrical network on the lattice whose nodes correspond to the particles in the lattice and the branches to interparticle bonds. Current is assumed to flow from site to site via nearest neighbor bonds. The current distribution problem is solved by applying Kirchhoff's rules on the resulting electrical network. The calculation of the temperature distribution in the lattice proceeds by discretizing the partial differential equation for heat conduction, with appropriate material parameters chosen for the lattice and its defects. SEReNe (for Simulation of Electromigration using Resistor Networks) was tested by applying it to common situations arising in experiments with real films with satisfactory results. Specifically, the model successfully reproduces the expected grain size, line width and bamboo effects, the lognormal failure time distribution and the relationship between current density exponent and current density. It has also been modified to simulate temperature ramp experiments but with mixed, in this case, results.

Coulomb spin liquid in anion-disordered pyrochlore Tb 2Hf 2O 7

DOE PAGES

Sibille, Romain; Lhotel, Elsa; Hatnean, Monica Ciomaga; ...

2017-10-12

Here, the charge ordered structure of ions and vacancies characterizing rare-earth pyrochlore oxides serves as a model for the study of geometrically frustrated magnetism. The organization of magnetic ions into networks of corner-sharing tetrahedra gives rise to highly correlated magnetic phases with strong fluctuations, including spin liquids and spin ices. It is an open question how these ground states governed by local rules are affected by disorder. Here we demonstrate in the pyrochlore Tb 2Hf 2O 7, that the vicinity of the disordering transition towards a defective fluorite structure translates into a tunable density of anion Frenkel disorder while cationsmore » remain ordered. Quenched random crystal fields and disordered exchange interactions can therefore be introduced into otherwise perfect pyrochlore lattices of magnetic ions. We show that disorder can play a crucial role in preventing long-range magnetic order at low temperatures, and instead induces a strongly fluctuating Coulomb spin liquid with defect-induced frozen magnetic degrees of freedom.« less

Structural variations in indium tin tellurides and their thermoelectric properties

NASA Astrophysics Data System (ADS)

Neudert, Lukas; Schwarzmüller, Stefan; Schmitzer, Silvia; Schnick, Wolfgang; Oeckler, Oliver

2018-02-01

Indium-doped tin tellurides are promising and thoroughly investigated thermoelectric materials. Due to the low solubility of In2Te3 in SnTe and vice versa, samples with the nominal composition (SnTe)3-3x(In2Te3)x with 0.136 ≤ x ≤ 0.75 consist of a defect-rocksalt-type Sn-rich and a defect-sphalerite-type In-rich phase which are endotaxially intergrown and form nanoscale heterostructures. Such nanostructures are kinetically inert and become more pronounced with increasing overall In content. The vacancies often show short-range ordering. These phenomena are investigated by temperature-dependent X-ray diffraction and HRTEM as well as STEM with element mapping by X-ray spectroscopy. The combination of real-structure effects leads to very low lattice thermal conductivity from room temperature up to 500 °C. Thermoelectric figures of merit ZT of heterostructured materials with x = 0.136 reach ZT values up to 0.55 at 400 °C.

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

Chaikina, M. V., E-mail: chaikinam@solid.nsc.ru; Bulina, N. V., E-mail: bulina@solid.nsc.ru; Prosanov, I. Yu., E-mail: prosanov@mail.ru

The paper presents the results of mechanochemical synthesis of hydroxyapatite (HAP) with simultaneous substitutions of lanthanum (La{sup 3+}) for calcium ions and silicate ((SiO{sub 4}){sup 4−}-group) for the phosphate group with the substituent concentrations in the range 0.2–2.0 mol per HAP mol. The use of Si-substituted HAP as a coating material promotes accelerated osteosynthesis and osteointegration of implants into the bone tissue. The replacement of calcium ions by La{sup 3+} in the HAP structure plays an antimicrobial role preventing inflammatory processes. Annealing-induced variations in the lattice parameters of synthesized samples indicate the substituent incorporation into the HAP structure. It ismore » known that complex compounds with lanthanides are used for cancer chemotherapy. In particular, La plays a key role in the course of treatment of injured defects of bone tissue. In addition, La-substituted HAP can be used for filling bone defects and coating implants in postoperational areas affected by bone cancer.« less

Lanthanum-silicon-substituted hydroxyapatite: Mechanochemical synthesis and prospects for medical applications

NASA Astrophysics Data System (ADS)

Chaikina, M. V.; Komarova, E. G.; Sharkeev, Yu. P.; Bulina, N. V.; Prosanov, I. Yu.

2016-08-01

The paper presents the results of mechanochemical synthesis of hydroxyapatite (HAP) with simultaneous substitutions of lanthanum (La3+) for calcium ions and silicate ((SiO4)4--group) for the phosphate group with the substituent concentrations in the range 0.2-2.0 mol per HAP mol. The use of Si-substituted HAP as a coating material promotes accelerated osteosynthesis and osteointegration of implants into the bone tissue. The replacement of calcium ions by La3+ in the HAP structure plays an antimicrobial role preventing inflammatory processes. Annealing-induced variations in the lattice parameters of synthesized samples indicate the substituent incorporation into the HAP structure. It is known that complex compounds with lanthanides are used for cancer chemotherapy. In particular, La plays a key role in the course of treatment of injured defects of bone tissue. In addition, La-substituted HAP can be used for filling bone defects and coating implants in postoperational areas affected by bone cancer.

Simulating complex atomistic processes: On-the-fly kinetic Monte Carlo scheme with selective active volumes

NASA Astrophysics Data System (ADS)

Xu, Haixuan; Osetsky, Yury N.; Stoller, Roger E.

2011-10-01

An accelerated atomistic kinetic Monte Carlo (KMC) approach for evolving complex atomistic structures has been developed. The method incorporates on-the-fly calculations of transition states (TSs) with a scheme for defining active volumes (AVs) in an off-lattice (relaxed) system. In contrast to conventional KMC models that require all reactions to be predetermined, this approach is self-evolving and any physically relevant motion or reaction may occur. Application of this self-evolving atomistic kinetic Monte Carlo (SEAK-MC) approach is illustrated by predicting the evolution of a complex defect configuration obtained in a molecular dynamics (MD) simulation of a displacement cascade in Fe. Over much longer times, it was shown that interstitial clusters interacting with other defects may change their structure, e.g., from glissile to sessile configuration. The direct comparison with MD modeling confirms the atomistic fidelity of the approach, while the longer time simulation demonstrates the unique capability of the model.

Effect of Ar{sup +} ion irradiation on the microstructure of pyrolytic carbon

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

Feng, Shanglei; Zhang, Dongsheng; Yang, Xinmei

2015-03-21

Pyrolytic carbon (PyC) coatings prepared by chemical vapor deposition were irradiated by 300 keV Ar{sup +} ions. Then, atomic force microscopy, synchrotron-based grazing incidence X-ray diffraction, Raman spectroscopy, X-ray photoemission spectroscopy, and transmission electron microscopy were employed to study how Ar{sup +} irradiation affects the microstructure of PyC, including the microstructural damage mechanisms and physics driving these phenomena. The 300 keV Ar{sup +} ion irradiation deteriorated the structure along the c-axis, which increased the interlayer spacing between graphene layers. With increasing irradiation dose, the density of defect states on the surface of PyC coating increases, and the basal planes gradually loses theirmore » initial ordering resulting in breaks in the lattice and turbulence at the peak damage dose reaches 1.58 displacement per atom (dpa). Surprisingly, the PyC becomes more textured as it becomes richer in structural defects with increasing irradiation dose.« less

Studies of morphological instability and defect formation in heteroepitaxial Si(1-x)Ge(x) thin films via controlled annealing experiments

NASA Astrophysics Data System (ADS)

Ozkan, Cengiz Sinan

Strained layer semiconductor structures provide possibilities for novel electronic devices. When a semiconductor layer is deposited epitaxially onto a single crystal substrate with the same structure but a slightly different lattice parameter, the semiconductor layer grows commensurately with a misfit strain that can be accommodated elastically below a critical thickness. When the critical thickness is exceeded, the elastic strain energy builds up to a point where it becomes energetically favorable to form misfit dislocations. In addition, in the absence of a capping layer, Sisb{1-x}Gesb{x} films exhibit surface roughening via surface diffusion under the effect of a compressive stress which is caused by a lattice mismatch. Surface roughening takes place in the form of ridges aligned along {<}100{>} or {<}110{>} directions depending on the film thickness and the rate of strain relief. Recent work has shown that surface roughening makes a very significant contribution to strain relaxation in heteroepitaxial thin films. At sharp valley regions on the surface, amplified local stresses can cause further defect nucleation and propagation, such as stacking faults and 90sp° dislocations. In addition, capping layers with suitable thickness will surpress surface roughening and keep most of the strain in the film. We study surface roughening and defect formation by conducting controlled annealing experiments on initially flat and defect free films grown by LPCVD in a hydrogen ambient. We study films with both subcritical and supercritical thicknesses. In addition, we compare the relaxation behaviour of capped and uncapped films where surface roughening was inhibited in films with a capping layer. TEM and AFM studies were conducted to study the morphology and microstructure of these films. X-ray diffraction measurements were made to determine the amount of strain relaxation in these films. Further studies of surface roughening on heteroepitaxial films under a positive biaxial stress have shown that, morphological evolution occurs regardless of the sign of stress in the film. Finally, we have studied surface roughening processes in real time by conducting in-situ TEM experiments. We have observed that the kinetics of roughening depend strongly on the annealing ambient.

Effect of Defects on III-V MWIR nBn Detector Performance

DTIC Science & Technology

2014-08-01

SPONSORING/MONITORING AGENCY NAME(S) AND ADDRESS (ES) U.S. Army Research Office P.O. Box 12211 Research Triangle Park, NC 27709-2211 infrared detectors ...rather than diffusion based processes. Keywords: infrared detectors , MWIR, nBn, photodiode, defects, irradiation, lattice mismatch, dark current...currents will increase noise in the detector , it is important to understand the impact elevated defect concentrations will have on barrier architecture

Theoretical investigation into negative differential resistance characteristics of resonant tunneling diodes based on lattice-matched and polarization-matched AlInN/GaN heterostructures

NASA Astrophysics Data System (ADS)

Rong, Taotao; Yang, Lin-An; Yang, Lin; Hao, Yue

2018-01-01

In this work, we report an investigation of resonant tunneling diodes (RTDs) with lattice-matched and polarization-matched AlInN/GaN heterostructures using the numerical simulation. Compared with the lattice-matched AlInN/GaN RTDs, the RTDs based on polarization-matched AlInN/GaN hetero-structures exhibit symmetrical conduction band profiles due to eliminating the polarization charge discontinuity, which achieve the equivalence of double barrier transmission coefficients, thereby the relatively high driving current, the high symmetry of current density, and the high peak-to-valley current ratio (PVCR) under the condition of the positive and the negative sweeping voltages. Simulations show that the peak current density approaches 1.2 × 107 A/cm2 at the bias voltage of 0.72 V and the PVCR approaches 1.37 at both sweeping voltages. It also shows that under the condition of the same shallow energy level, when the trap density reaches 1 × 1019 cm-3, the polarization-matched RTDs still have acceptable negative differential resistance (NDR) characteristics, while the NDR characteristics of lattice-matched RTDs become irregular. After introducing the deeper energy level of 1 eV into the polarization-matched and lattice-matched RTDs, 60 scans are performed under the same trap density. Simulation results show that the degradation of the polarization-matched RTDs is 22%, while lattice-matched RTDs have a degradation of 55%. It can be found that the polarization-matched RTDs have a greater defect tolerance than the lattice-matched RTDs, which is beneficial to the available manufacture of actual terahertz RTD devices.

Controlled Defects of Fluorine-incorporated ZnO Nanorods for Photovoltaic Enhancement

PubMed Central

Lee, Hock Beng; Ginting, Riski Titian; Tan, Sin Tee; Tan, Chun Hui; Alshanableh, Abdelelah; Oleiwi, Hind Fadhil; Yap, Chi Chin; Jumali, Mohd Hafizuddin Hj.; Yahaya, Muhammad

2016-01-01

Anion passivation effect on metal-oxide nano-architecture offers a highly controllable platform for improving charge selectivity and extraction, with direct relevance to their implementation in hybrid solar cells. In current work, we demonstrated the incorporation of fluorine (F) as an anion dopant to address the defect-rich nature of ZnO nanorods (ZNR) and improve the feasibility of its role as electron acceptor. The detailed morphology evolution and defect engineering on ZNR were studied as a function of F-doping concentration (x). Specifically, the rod-shaped arrays of ZnO were transformed into taper-shaped arrays at high x. A hypsochromic shift was observed in optical energy band gap due to the Burstein-Moss effect. A substantial suppression on intrinsic defects in ZnO lattice directly epitomized the novel role of fluorine as an oxygen defect quencher. The results show that 10-FZNR/P3HT device exhibited two-fold higher power conversion efficiency than the pristine ZNR/P3HT device, primarily due to the reduced Schottky defects and charge transfer barrier. Essentially, the reported findings yielded insights on the functions of fluorine on (i) surface –OH passivation, (ii) oxygen vacancies (Vo) occupation and (iii) lattice oxygen substitution, thereby enhancing the photo-physical processes, carrier mobility and concentration of FZNR based device. PMID:27587295

Stabilization of Fermi level via electronic excitation in Sn doped CdO thin films

NASA Astrophysics Data System (ADS)

Das, Arkaprava; Singh, Fouran

2018-04-01

Pure and Sn doped CdO sol-gel derived thin films were deposited on corning glass substrate and further irradiated by swift heavy ion (SHI) (Ag and O) with fluence upto 3×1013 ions/cm2. The observed tensile stress from X-ray diffraction pattern at higher fluence for Ag ions can be corroborated to the imbrications of cylindrical tracks due to multiple impacts. The anomalous band gap enhancement after irradiation may be attributed to the consolidated effect of Burstein-Moss shift (BMS) and impurity induced virtual gap states (ViGs). At higher excitation density as Fermi stabilization level (EFS) tends to coincide with charge neutrality level (CNL), band gap enhancement saturates as further creation of additional defects inside the lattice becomes unsustainable. Raman spectroscopy divulges an intensity enhancement of 478 cm-1 LO phonon mode with Sn doping and irradiation induces further asymmetric peak broadening due to damage and disordering inside the lattice. However for 3% Sn doped thin film irradiated with Ag ions having 3×1013 fluence shows a drastic change in structural properties and reduction in band gap which might be attributed to the generation of localized energy levels between conduction and valance band due to high density of defects.

Influence of substrate type on transport properties of superconducting FeSe0.5Te0.5 thin films

NASA Astrophysics Data System (ADS)

Yuan, Feifei; Iida, Kazumasa; Langer, Marco; Hänisch, Jens; Ichinose, Ataru; Tsukada, Ichiro; Sala, Alberto; Putti, Marina; Hühne, Ruben; Schultz, Ludwig; Shi, Zhixiang

2015-06-01

FeSe0.5Te0.5 thin films were grown by pulsed laser deposition on CaF2, LaAlO3 and MgO substrates and structurally and electro-magnetically characterized in order to study the influence of the substrate on their transport properties. The in-plane lattice mismatch between FeSe0.5Te0.5 bulk and the substrate shows no influence on the lattice parameters of the films, whereas the type of substrate affects the crystalline quality of the films and, therefore, the superconducting properties. The film on MgO showed an extra peak in the angular dependence of critical current density Jc(θ) at θ = 180° (H||c), which arises from c-axis defects as confirmed by transmission electron microscopy. In contrast, no Jc(θ) peaks for H||c were observed in films on CaF2 and LaAlO3. Jc(θ) can be scaled successfully for both films without c-axis correlated defects by the anisotropic Ginzburg-Landau approach with appropriate anisotropy ratio γJ. The scaling parameter γJ is decreasing with decreasing temperature, which is different from what we observed in FeSe0.5Te0.5 films on Fe-buffered MgO substrates.

Influence of tool shape on lattice rearrangement under loading conditions reproducing friction stir welding

NASA Astrophysics Data System (ADS)

Konovalenko, Ivan S.; Konovalenko, Igor S.

2015-10-01

Metal behavior under loading conditions that reproduce friction stir welding was studied on the atomic scale. Calculations were conducted based on molecular dynamics simulation with potentials calculated within the embedded atom method. The loading of the interface between two crystallites, whose structure corresponded to aluminum alloy 2024, was simulated by the motion of a cone-shaped tool along the interface with constant angular and translational velocities. The motion of the rotating tool causes fracture of the workpiece crystal structure with subsequent mixing of surface atoms of the interfacing crystallites. It is shown that the resistance force acting on the moving tool from the workpiece and the process of structural defect formation in the workpiece depend on the tool shape.

On the nano-hillock formation induced by slow highly charged ions on insulator surfaces

NASA Astrophysics Data System (ADS)

Lemell, C.; El-Said, A. S.; Meissl, W.; Gebeshuber, I. C.; Trautmann, C.; Toulemonde, M.; Burgdörfer, J.; Aumayr, F.

2007-10-01

We discuss the creation of nano-sized protrusions on insulating surfaces using slow highly charged ions. This method holds the promise of forming regular structures on surfaces without inducing defects in deeper lying crystal layers. We find that only projectiles with a potential energy above a critical value are able to create hillocks. Below this threshold no surface modification is observed. This is similar to the track and hillock formation induced by swift (˜GeV) heavy ions. We present a model for the conversion of potential energy stored in the projectiles into target-lattice excitations (heat) and discuss the possibility to create ordered structures using the guiding effect observed in insulating conical structures.

Off-stoichiometric silver antimony telluride: An experimental study of transport properties with intrinsic and extrinsic doping

DOE PAGES

Nielsen, Michele D.; Jaworski, Christopher M.; Heremans, Joseph P.

2015-03-20

AgSbTe 2 is a thermoelectric semiconductor with an intrinsically low thermal conductivity and a valence band structure that is favorable to obtaining a high thermoelectric figure of merit zT. It also has a very small energy gap Eg ~ 7.6 ± 3 meV. As this gap is less than the thermal excitation energy at room temperature, near-intrinsic AgSbTe 2 is a two carrier system having both holes (concentration p) and electrons ( n). Good thermoelectric performance requires heavy p-type doping ( p > > n). This can be achieved with native defects or with extrinsic doping, e.g. with transition metalmore » element. The use of defect doping is complicated by the fact that many of the ternary Ag-Sb-Te and pseudo-binary Sb 2Te 3-Ag 2Te phase diagrams are contradictory. This paper determines the compositional region most favorable to creating a single phase material. Through a combination of intrinsic and extrinsic doping, values of zT > 1 are achieved, though not on single-phased material. In addition, we show that thermal conductivity is not affected by defects, further demonstrating that the low lattice thermal conductivity of I-V-VI 2 materials is due to an intrinsic mechanism, insensitive to changes in defect structure.« less

Growth and microtopographic study of CuInSe{sub 2} single crystals

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

Chauhan, Sanjaysinh M.; Chaki, Sunil, E-mail: sunilchaki@yahoo.co.in; Deshpande, M. P.

2016-05-23

The CuInSe{sub 2} single crystals were grown by chemical vapour transport (CVT) technique using iodine as transporting agent. The elemental composition of the as-grown CuInSe{sub 2} single crystals was determined by energy dispersive analysis of X-ray (EDAX). The unit cell crystal structure and lattice parameters were determined by X-ray diffraction (XRD) technique. The surface microtopographic study of the as-grown CuInSe{sub 2} single crystals surfaces were done to study the defects, growth mechanism, etc. of the CVT grown crystals.

KMCThinFilm: A C++ Framework for the Rapid Development of Lattice Kinetic Monte Carlo (kMC) Simulations of Thin Film Growth

DTIC Science & Technology

2015-09-01

direction, so if the simulation domain is set to be a certain size, then that presents a hard ceiling on the thickness of a film that may be grown in...FFA, Los J, Cuppen HM, Bennema P, Meekes H. MONTY:  Monte Carlo crystal growth on any crystal structure in any crystallographic orientation...mhoffman.github.io/kmos/. 23. Kiravittaya S, Schmidt OG. Quantum-dot crystal defects. Applied Physics Letters. 2008;93:173109. 24. Leetmaa M

In Vivo Evaluation of 3D-Printed Polycaprolactone Scaffold Implantation Combined with β-TCP Powder for Alveolar Bone Augmentation in a Beagle Defect Model

PubMed Central

Park, Su A.; Lee, Hyo-Jung; Kim, Keun-Suh; Lee, Jung-Tae; Kim, Sung-Yeol; Chang, Na-Hee

2018-01-01

Insufficient bone volume is one of the major challenges encountered by dentists after dental implant placement. This study aimed to evaluate the efficacy of a customized three-dimensional polycaprolactone (3D PCL) scaffold implant fabricated with a 3D bio-printing system to facilitate rapid alveolar bone regeneration. Saddle-type bone defects were surgically created on the healed site after extracting premolars from the mandibles of four beagle dogs. The defects were radiologically examined using computed tomography for designing a customized 3D PCL scaffold block to fit the defect site. After fabricating 3D PCL scaffolds using rapid prototyping, the scaffolds were implanted into the alveolar bone defects along with β-tricalcium phosphate powder. In vivo analysis showed that the PCL blocks maintained the physical space and bone conductivity around the defects. In addition, no inflammatory infiltrates were observed around the scaffolds. However, new bone formation occurred adjacent to the scaffolds, rather than directly in contact with them. More new bone was observed around PCL blocks with 400/1200 lattices than around blocks with 400/400 lattices, but the difference was not significant. These results indicated the potential of 3D-printed porous PCL scaffolds to promote alveolar bone regeneration for defect healing in dentistry. PMID:29401707

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.

Fractonic line excitations: An inroad from three-dimensional elasticity theory

NASA Astrophysics Data System (ADS)

Pai, Shriya; Pretko, Michael

2018-06-01

We demonstrate the existence of a fundamentally new type of excitation, fractonic lines, which are linelike excitations with the restricted mobility properties of fractons. These excitations, described using an amalgamation of higher-form gauge theories with symmetric tensor gauge theories, see direct physical realization as the topological lattice defects of ordinary three-dimensional quantum crystals. Starting with the more familiar elasticity theory, we show how theory maps onto a rank-4 tensor gauge theory, with phonons corresponding to gapless gauge modes and disclination defects corresponding to linelike charges. We derive flux conservation laws which lock these linelike excitations in place, analogous to the higher moment charge conservation laws of fracton theories. This way of encoding mobility restrictions of lattice defects could shed light on melting transitions in three dimensions. This new type of extended object may also be a useful tool in the search for improved quantum error-correcting codes in three dimensions.

Self-Assembly of Coherently Dynamic, Auxetic Two-Dimensional Protein Crystals

PubMed Central

Suzuki, Yuta; Cardone, Giovanni; Restrepo, David; Zavattieri, Pablo D.; Baker, Timothy S.; Tezcan, F. Akif

2016-01-01

Two-dimensional (2D) crystalline materials possess unique structural, mechanical, and electronic properties1,2, which have rendered them highly attractive in many applications3-5. Although there have been advances in preparing 2D materials that consist of one or few atomic/molecular layers6,7, bottom-up assembly of 2D crystalline materials remains a considerable challenge and an active area of development8-10. Even more challenging is the design of dynamic 2D lattices that can undergo large-scale motions without loss of crystallinity. Dynamicity in porous 3D crystalline solids has been exploited for stimuli-responsive functions and adaptive behavior11-13. As in the case of such 3D materials, integrating flexibility/adaptiveness into crystalline 2D lattices would greatly broaden the functional scope of 2D materials. Here we report the self-assembly of unsupported, 2D protein lattices with precise spatial arrangements and patterns through a readily accessible design strategy. Three single- or double-point mutants of the C4 symmetric protein RhuA were designed to assemble via different modes of intermolecular interactions (single disulfide, double disulfide and metal coordination) into crystalline 2D arrays. Owing to the flexibility of the single disulfide interactions, the lattices of one of the variants (C98RhuA) are essentially defect-free and undergo substantial but fully correlated changes in molecular arrangement, giving coherently dynamic 2D molecular lattices. Notably, C98RhuA lattices possess a Poisson's ratio of −1, the lowest thermodynamically possible value for an isotropic material. PMID:27135928

Gallium nitride heterostructures on 3D structured silicon.

PubMed

Fündling, Sönke; Sökmen, Unsal; Peiner, Erwin; Weimann, Thomas; Hinze, Peter; Jahn, Uwe; Trampert, Achim; Riechert, Henning; Bakin, Andrey; Wehmann, Hergo-Heinrich; Waag, Andreas

2008-10-08

We investigated GaN-based heterostructures grown on three-dimensionally patterned Si(111) substrates by metal organic vapour phase epitaxy, with the goal of fabricating well controlled high quality, defect reduced GaN-based nanoLEDs. The high aspect ratios of such pillars minimize the influence of the lattice mismatched substrate and improve the material quality. In contrast to other approaches, we employed deep etched silicon substrates to achieve a controlled pillar growth. For that a special low temperature inductively coupled plasma etching process has been developed. InGaN/GaN multi-quantum-well structures have been incorporated into the pillars. We found a pronounced dependence of the morphology of the GaN structures on the size and pitch of the pillars. Spatially resolved optical properties of the structures are analysed by cathodoluminescence.

Heterocrystal and bicrystal structures of ZnS nanowires synthesized by plasma enhanced chemical vapour deposition

NASA Astrophysics Data System (ADS)

Jie, J. S.; Zhang, W. J.; Jiang, Y.; Meng, X. M.; Zapien, J. A.; Shao, M. W.; Lee, S. T.

2006-06-01

ZnS nanowires with heterocrystal and bicrystal structures were successfully synthesized using the DC-plasma chemical vapour deposition (CVD) method. The heterocrystalline ZnS nanowires have the zinc blende (ZB) and wurtzite (WZ) zones aligned alternately in the transverse direction but without an obvious period. The bicrystal ZnS nanowires are composed of two ZB fractions separated by a clear grain boundary along the length. Significantly, the grain boundaries in both the heterocrystal and bicrystal structures are atomically sharp without any visible lattice distortion. The effects of plasma species, ion bombardment, and silicon impurities in the formation of these distinctive structures are discussed. A defect-induced red-shift and broadening of the band-gap emission are revealed in photoluminescence (PL) and cathodoluminescence (CL) measurements.

Study of the Structural Stability in Intermetallics Using Displacive Transformation Paths

NASA Astrophysics Data System (ADS)

Sob, M.; Wang, L. G.; Vitek, V.

1997-03-01

Relative structural stability of TiAl, FeAl, NiAl and NiTi is studied by investigating displacive phase transformation paths. These include the well known tetragonal (Bain's) and trigonal deformation paths which correspond to large homogeneous straining, and also more complex paths that include the shuffling of atomic planes. The results of full-potential APW total energy calculations show that all higher-energy cubic structures studied are locally unstable with respect to some deformation modes. There may or may not be symmetry-dictated energy extrema corresponding to cubic lattices depending on the atomic ordering. However, other energy extrema that are not imposed by symmetry requirements occur along the transformation paths. Configurations corresponding to energy minima may represent metastable structures that can play an important role in interfaces and other extended defects.

Effects of Mass Fluctuation on Thermal Transport Properties in Bulk Bi2Te3

NASA Astrophysics Data System (ADS)

Huang, Ben; Zhai, Pengcheng; Yang, Xuqiu; Li, Guodong

2017-05-01

In this paper, we applied large-scale molecular dynamics and lattice dynamics to study the influence of mass fluctuation on thermal transport properties in bulk Bi2Te3, namely thermal conductivity ( K), phonon density of state (PDOS), group velocity ( v g), and mean free path ( l). The results show that total atomic mass change can affect the relevant vibrational frequency on the micro level and heat transfer rate in the macro statistic, hence leading to the strength variation of the anharmonic phonon processes (Umklapp scattering) in the defect-free Bi2Te3 bulk. Moreover, it is interesting to find that the anharmonicity of Bi2Te3 can be also influenced by atomic differences of the structure such as the mass distribution in the primitive cell. Considering the asymmetry of the crystal structure and interatomic forces, it can be concluded by phonon frequency, lifetime, and velocity calculation that acoustic-optical phonon scattering shows the structure-sensitivity to the mass distribution and complicates the heat transfer mechanism, hence resulting in the low lattice thermal conductivity of Bi2Te3. This study is helpful for designing the material with tailored thermal conductivity via atomic substitution.

Optical and structural properties in type-II InAlAs/AlGaAs quantum dots observed by photoluminescence, X-ray diffraction and transmission electron microscopy

NASA Astrophysics Data System (ADS)

Ben Daly, A.; Craciun, D.; Laura Ursu, E.; Lemaître, A.; Maaref, M. A.; Iacomi, F.; Vasile, B. S.; Craciun, V.

2017-10-01

We present the effects of AlGaAs alloy composition on InAlAs quantum dots (QDs) optical and structural properties. Photoluminescence (PL) analysis of samples having a variety of aluminium composition values covering type-II transitions clearly in QDs showed the presence of two transitions X-Sh and X-Ph. High-resolution X-ray diffraction (HRXRD) investigations showed that the layers grew epitaxially on the GaAs substrate, with no relaxation regardless the Al content of AlGaAs layer. From the reciprocal space map (RSM) investigation around (004) and (115) diffraction peaks, it was shown that the InAlAs layer is fully strained, the in-plane lattice parameters (a and b, a = b) being identical to those of GaAs substrate, while the c lattice parameter was dependent on the In and Al concentrations, being larger than that of the substrate. High-resolution transmission electronic microscopy (HRTEM) investigations confirmed that films grew epitaxially on the GaAs substrate with no visible dislocations or other major defects within the InAlAs/GaAlAs QDs structure.

Extortion provides alternative routes to the evolution of cooperation in structured populations

NASA Astrophysics Data System (ADS)

Xu, Xiongrui; Rong, Zhihai; Wu, Zhi-Xi; Zhou, Tao; Tse, Chi Kong

2017-05-01

In this paper, we study the evolution of cooperation in structured populations (individuals are located on either a regular lattice or a scale-free network) in the context of repeated games by involving three types of strategies, namely, unconditional cooperation, unconditional defection, and extortion. The strategy updating of the players is ruled by the replicator-like dynamics. We find that extortion strategies can act as catalysts to promote the emergence of cooperation in structured populations via different mechanisms. Specifically, on regular lattice, extortioners behave as both a shield, which can enwrap cooperators inside and keep them away from defectors, and a spear, which can defeat those surrounding defectors with the help of the neighboring cooperators. Particularly, the enhancement of cooperation displays a resonance-like behavior, suggesting the existence of optimal extortion strength mostly favoring the evolution of cooperation, which is in good agreement with the predictions from the generalized mean-field approximation theory. On scale-free network, the hubs, who are likely occupied by extortioners or defectors at the very beginning, are then prone to be conquered by cooperators on small-degree nodes as time elapses, thus establishing a bottom-up mechanism for the emergence and maintenance of cooperation.

Spontaneous formation and dynamics of half-skyrmions in a chiral liquid-crystal film

NASA Astrophysics Data System (ADS)

Nych, Andriy; Fukuda, Jun-Ichi; Ognysta, Uliana; Žumer, Slobodan; Muševič, Igor

2017-12-01

Skyrmions are coreless vortex-like excitations emerging in diverse condensed-matter systems, and real-time observation of their dynamics is still challenging. Here we report the first direct optical observation of the spontaneous formation of half-skyrmions. In a thin film of a chiral liquid crystal, depending on experimental conditions including film thickness, they form a hexagonal lattice whose lattice constant is a few hundred nanometres, or appear as isolated entities with topological defects compensating their charge. These half-skyrmions exhibit intriguing dynamical behaviour driven by thermal fluctuations. Numerical calculations of real-space images successfully corroborate the experimental observations despite the challenge because of the characteristic scale of the structures close to the optical resolution limit. A thin film of a chiral liquid crystal thus offers an intriguing platform that facilitates a direct investigation of the dynamics of topological excitations such as half-skyrmions and their manipulation with optical techniques.

Proton irradiation study of GFR candidate ceramics

NASA Astrophysics Data System (ADS)

Gan, Jian; Yang, Yong; Dickson, Clayton; Allen, Todd

2009-06-01

This work investigated the microstructural response of SiC, ZrC and ZrN irradiated with 2.6 MeV protons at 800 °C to a fluence of 2.75 × 10 19 protons/cm 2, corresponding to 0.71-1.8 displacement per atom (dpa), depending on the material. The change of lattice constant evaluated using HOLZ patterns is not observed. In comparison to Kr ion irradiation at 800 °C to 10 dpa from the previous studies, the proton irradiated ZrC and ZrN at 1.8 dpa show less irradiation damage to the lattice structure. The proton irradiated ZrC exhibits faulted loops which are not observed in the Kr ion irradiated sample. ZrN shows the least microstructural change from proton irradiation. The microstructure of 6H-SiC irradiated to 0.71 dpa consists of black dot defects at high density.

Intrinsic Studies of Materials.

DTIC Science & Technology

RELAXATION TIME , CRYSTAL LATTICES), (*RARE EARTH ELEMENTS, *ELECTRON TRANSITIONS), (*CRYSTAL DEFECTS, INTERACTIONS), EXCITATION, DOPING, LANTHANUM COMPOUNDS, PHONONS, ATOMIC ENERGY LEVELS, HOLMIUM, CHLORIDES, PRASEODYMIUM

Evolutionary dynamics for persistent cooperation in structured populations

NASA Astrophysics Data System (ADS)

Li, Yan; Liu, Xinsheng; Claussen, Jens Christian; Guo, Wanlin

2015-06-01

The emergence and maintenance of cooperative behavior is a fascinating topic in evolutionary biology and social science. The public goods game (PGG) is a paradigm for exploring cooperative behavior. In PGG, the total resulting payoff is divided equally among all participants. This feature still leads to the dominance of defection without substantially magnifying the public good by a multiplying factor. Much effort has been made to explain the evolution of cooperative strategies, including a recent model in which only a portion of the total benefit is shared by all the players through introducing a new strategy named persistent cooperation. A persistent cooperator is a contributor who is willing to pay a second cost to retrieve the remaining portion of the payoff contributed by themselves. In a previous study, this model was analyzed in the framework of well-mixed populations. This paper focuses on discussing the persistent cooperation in lattice-structured populations. The evolutionary dynamics of the structured populations consisting of three types of competing players (pure cooperators, defectors, and persistent cooperators) are revealed by theoretical analysis and numerical simulations. In particular, the approximate expressions of fixation probabilities for strategies are derived on one-dimensional lattices. The phase diagrams of stationary states, and the evolution of frequencies and spatial patterns for strategies are illustrated on both one-dimensional and square lattices by simulations. Our results are consistent with the general observation that, at least in most situations, a structured population facilitates the evolution of cooperation. Specifically, here we find that the existence of persistent cooperators greatly suppresses the spreading of defectors under more relaxed conditions in structured populations compared to that obtained in well-mixed populations.

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

The static and dynamic behaviors of the topological defects in a nematic liquid crystal reveal its material characteristics

NASA Astrophysics Data System (ADS)

Zhang, Rui; Yanagimachi, Takuya; Kumar, Nitin; Gardel, Margaret; Nealey, Paul; de Pablo, Juan

Topological defects in nematic liquid crystals (LCs) play a key role in phase transitions, domain growth, and morphology evolution. Their ability to absorb impurities offers promise for design of self-assembled, hierarchical materials. Past work has primarily studied defects in thermotropic LCs. In this work, we focus on lyotropic chromonic LCs and biopolymer LCs, and investigate how the static and dynamic properties of topological defects depend on the LC's material characteristics. Specifically, we rely on a Landau-de Gennes free energy model that accounts for variable material constants and back-flow effects, and adopt a hybrid lattice Boltzmann simulation method. We first show that the fine structure of half-charge defects is a function of the ratio of splay and bend constants. This morphological information is in turn used to infer the elasticity of an in vitro, actin-based LC suspension. We then examine the annihilation process of a defect pair of opposite topological charge. We find that the ratio of the two defect velocities is an outcome of the interplay between the LC's elastic moduli, its viscosities, and the organization of the defects. Our calculations predict a strong post-annihilation transverse flow that is further confirmed by our experiments with non-equilibrium LCs. An analysis of the asymptotic behavior of the elastic moduli allows us to elucidate the material at phase transitions. Our modelling provides a general, unified framework within which a wide class of LC materials can be understood.

125Te NMR and Seebeck Effect in Bi 2Te 3 Synthesized from Stoichiometric and Te-Rich Melts

DOE PAGES

Levin, E. M.; Iowa State Univ., Ames, IA; Riedemann, T. M.; ...

2016-10-14

Bi 2Te 3 is a well-known thermoelectric material and, as a new form of quantum matter, a topological insulator. Variation of local chemical composition in Bi2Te3 results in formation of several types of atomic defects, including Bi and Te vacancies and Bi and Te antisite defects; these defects can strongly affect material functionality via generation of free electrons and/or holes. Nonuniform distribution of atomic defects produces electronic inhomogeneity, which can be detected by 125Te nuclear magnetic resonance (NMR). Here we report on 125Te NMR and Seebeck effect (heat to electrical energy conversion) for two single crystalline samples: (#1) grown frommore » stoichiometric composition by Bridgman technique and (#2) grown out of Te-rich, high temperature flux. The Seebeck coefficients of these samples show p- and n-type conductivity, respectively, arising from different atomic defects. 125Te NMR spectra and spin–lattice relaxation measurements demonstrate that both Bi 2Te 3 samples are electronically inhomogeneous at the atomic scale, which can be attributed to a different Te environment due to spatial variation of the Bi/Te ratio and formation of atomic defects. In conclusion, correlations between 125Te NMR spectra, spin–lattice relaxation times, the Seebeck coefficients, carrier concentrations, and atomic defects are discussed. Our data demonstrate that 125Te NMR is an effective probe to study antisite defects in Bi 2Te 3.« less

125Te NMR and Seebeck Effect in Bi 2Te 3 Synthesized from Stoichiometric and Te-Rich Melts

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

Levin, E. M.; Iowa State Univ., Ames, IA; Riedemann, T. M.

Bi 2Te 3 is a well-known thermoelectric material and, as a new form of quantum matter, a topological insulator. Variation of local chemical composition in Bi2Te3 results in formation of several types of atomic defects, including Bi and Te vacancies and Bi and Te antisite defects; these defects can strongly affect material functionality via generation of free electrons and/or holes. Nonuniform distribution of atomic defects produces electronic inhomogeneity, which can be detected by 125Te nuclear magnetic resonance (NMR). Here we report on 125Te NMR and Seebeck effect (heat to electrical energy conversion) for two single crystalline samples: (#1) grown frommore » stoichiometric composition by Bridgman technique and (#2) grown out of Te-rich, high temperature flux. The Seebeck coefficients of these samples show p- and n-type conductivity, respectively, arising from different atomic defects. 125Te NMR spectra and spin–lattice relaxation measurements demonstrate that both Bi 2Te 3 samples are electronically inhomogeneous at the atomic scale, which can be attributed to a different Te environment due to spatial variation of the Bi/Te ratio and formation of atomic defects. In conclusion, correlations between 125Te NMR spectra, spin–lattice relaxation times, the Seebeck coefficients, carrier concentrations, and atomic defects are discussed. Our data demonstrate that 125Te NMR is an effective probe to study antisite defects in Bi 2Te 3.« less

C8-structured carbon quantum dots: Synthesis, blue and green double luminescence, and origins of surface defects

NASA Astrophysics Data System (ADS)

Xifang, Chen; Wenxia, Zhang; Qianjin, Wang; Jiyang, Fan

Carbon quantum dots (CQDs) have attracted great attention in the past few years due to their low cytotoxicity, exploited various synthesis methods, unexampled abundance of raw materials on earth, and robust near-infrared to near-UV luminescence. Carbon nanoparticles have applications in biological labeling, delivery of drugs and biological molecules into cells, and light emitting diodes and lasing. CQDs generally exist as nanodiamonds or graphite quantum dots according to previous research reports. In this study, we report the first synthesis of the third-allotrope CQDs through carbonization of sucrose and study their luminescence properties. These CQDs have a body-centered cubic structure and each lattice point is composed of eight atoms which form a sub-cube (so called C8 crystal structure). High-resolution transmission electron microscopy and X-ray diffraction confirm the C8 structure of the synthesized carbon nanocrystallites with an average size of 2 nm. The C8 CQDs exhibit double-band luminescence with two peaks centered at around 432 and 520 nm. The study based on the photoluminescence, UV-Vis absorption, Fourier-transform infrared, and X-ray photoelectron spectroscopies reveals that the green emission originates from the C=O related surface defect.

2.7 MeV Ar11+ ion irradiation induced structural evolution in Lu2(Ti2-xLux)O7-x/2 pyrochlores

NASA Astrophysics Data System (ADS)

Yang, D. Y.; Liu, C. G.; Zhang, K. Q.; Xia, Y.; Chen, L. J.; Liu, H.; Li, Y. H.

2015-11-01

This paper aims to study the radiation effects of nonstoichiometric pyrochlore series Lu2(Ti2-xLux)O7-x/2 (x = 0-0.667). Polycrystalline Lu2(Ti2-xLux)O7-x/2 samples were irradiated with 2.7 MeV Ar11+ ions up to a fluence of 8 × 1014 ions/cm2. The irradiated samples were characterized using grazing incidence X-ray diffraction technique. The results reveal that Lu2(Ti2-xLux)O7-x/2 samples undergo significant amorphization and lattice swelling upon irradiation. Specifically, the amorphization process is predominantly driven by ballistic nuclear energy deposition of Ar11+ ions at this energy regime, which can be well described by a direct-impact/defect-stimulated model. Both the amorphization fraction and the relative variation of lattice parameter decrease with increasing x, showing a strong dependence on the chemical composition. The results are then discussed in the framework of the structural disorder and recovery ability from damage, applying an atomic layer model.

Structural transition of secondary phase oxide nanorods in epitaxial YBa2Cu3O7-δ films on vicinal substrates

NASA Astrophysics Data System (ADS)

Shi, Jack J.; Wu, Judy Z.

2012-12-01

A theoretical study of a structural transition of secondary phase oxide nanorods in epitaxial YBa2Cu3O7-δ films on vicinal SrTiO3 substrates is presented. Two possible types of film/substrate interface are considered, with one assuming complete coherence, while the other is defective as manifested by the presence of antiphase grain boundaries. Only in the former case does the increase of the vicinal angle of the substrate lead to a substantial change of the strain field in the film, resulting in a transition of the nanorod orientation from the normal to the in-plane direction of the film. The calculated threshold vicinal angle for the onset of the transition and lattice deformation of the YBa2Cu3O7-δ film due to the inclusion of the nanorods is in very good agreement with experimental observations. This result sheds lights on the understanding of the role of the film/substrate lattice mismatch in controlling self-assembly of dopant nanostructures in matrix films.

Hierarchical lattice models of hydrogen-bond networks in water

NASA Astrophysics Data System (ADS)

Dandekar, Rahul; Hassanali, Ali A.

2018-06-01

We develop a graph-based model of the hydrogen-bond network in water, with a view toward quantitatively modeling the molecular-level correlational structure of the network. The networks formed are studied by the constructing the model on two infinite-dimensional lattices. Our models are built bottom up, based on microscopic information coming from atomistic simulations, and we show that the predictions of the model are consistent with known results from ab initio simulations of liquid water. We show that simple entropic models can predict the correlations and clustering of local-coordination defects around tetrahedral waters observed in the atomistic simulations. We also find that orientational correlations between bonds are longer ranged than density correlations, determine the directional correlations within closed loops, and show that the patterns of water wires within these structures are also consistent with previous atomistic simulations. Our models show the existence of density and compressibility anomalies, as seen in the real liquid, and the phase diagram of these models is consistent with the singularity-free scenario previously proposed by Sastry and coworkers [Phys. Rev. E 53, 6144 (1996), 10.1103/PhysRevE.53.6144].

Correlation of lattice defects and thermal processing in the crystallization of titania nanotube arrays

NASA Astrophysics Data System (ADS)

Hosseinpour, Pegah M.; Yung, Daniel; Panaitescu, Eugen; Heiman, Don; Menon, Latika; Budil, David; Lewis, Laura H.

2014-12-01

Titania nanotubes have the potential to be employed in a wide range of energy-related applications such as solar energy-harvesting devices and hydrogen production. As the functionality of titania nanostructures is critically affected by their morphology and crystallinity, it is necessary to understand and control these factors in order to engineer useful materials for green applications. In this study, electrochemically-synthesized titania nanotube arrays were thermally processed in inert and reducing environments to isolate the role of post-synthesis processing conditions on the crystallization behavior, electronic structure and morphology development in titania nanotubes, correlated with the nanotube functionality. Structural and calorimetric studies revealed that as-synthesized amorphous nanotubes crystallize to form the anatase structure in a three-stage process that is facilitated by the creation of structural defects. It is concluded that processing in a reducing gas atmosphere versus in an inert environment provides a larger unit cell volume and a higher concentration of Ti3+ associated with oxygen vacancies, thereby reducing the activation energy of crystallization. Further, post-synthesis annealing in either reducing or inert atmospheres produces pronounced morphological changes, confirming that the nanotube arrays thermally transform into a porous morphology consisting of a fragmented tubular architecture surrounded by a network of connected nanoparticles. This study links explicit data concerning morphology, crystallization and defects, and shows that the annealing gas environment determines the details of the crystal structure, the electronic structure and the morphology of titania nanotubes. These factors, in turn, impact the charge transport and consequently the functionality of these nanotubes as photocatalysts.

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

Doping behavior of iodine in Hg/0.8/Cd/0.2/Te

NASA Technical Reports Server (NTRS)

Vydyanath, H. R.; Kroger, F. A.

1982-01-01

The defect state prevailing in iodine doped single-crystal samples of Hg0.8Cd0.2Te, annealed at 450-600 C in Hg vapor, has been deduced from Hall effect measurements on samples cooled to 77 K from the annealing temperature. Results are found to be similar to those previously obtained for iodine doped CdS, i.e. iodine acts as a single donor occupying Te lattice sites with a fraction paired with the native acceptor defects. The concentration of iodine on tellurium lattice sites increases with the partial pressure of Hg, whereas that of the pair species increases as the partial pressure of Hg decreases.

Enantiopure distorted ribbon-shaped nanographene combining two-photon absorption-based upconversion and circularly polarized luminescence.

PubMed

Cruz, Carlos M; Márquez, Irene R; Mariz, Inês F A; Blanco, Victor; Sánchez-Sánchez, Carlos; Sobrado, Jesús M; Martín-Gago, José A; Cuerva, Juan M; Maçôas, Ermelinda; Campaña, Araceli G

2018-04-28

Herein we describe a distorted ribbon-shaped nanographene exhibiting unprecedented combination of optical properties in graphene-related materials, namely upconversion based on two-photon absorption (TPA-UC) together with circularly polarized luminescence (CPL). The compound is a graphene molecule of ca. 2 nm length and 1 nm width with edge defects that promote the distortion of the otherwise planar lattice. The edge defects are an aromatic saddle-shaped ketone unit and a [5]carbohelicene moiety. This system is shown to combine two-photon absorption and circularly polarized luminescence and a remarkably long emission lifetime of 21.5 ns. The [5]helicene is responsible for the chiroptical activity while the push-pull geometry and the extended network of sp 2 carbons are factors favoring the nonlinear absorption. Electronic structure theoretical calculations support the interpretation of the results.

Adsorption and structure of water on kaolinite surfaces: possible insight into ice nucleation from grand canonical monte carlo calculations.

PubMed

Croteau, T; Bertram, A K; Patey, G N

2008-10-30

Grand canonical Monte Carlo calculations are used to determine water adsorption and structure on defect-free kaolinite surfaces as a function of relative humidity at 235 K. This information is then used to gain insight into ice nucleation on kaolinite surfaces. Results for both the SPC/E and TIP5P-E water models are compared and demonstrate that the Al-surface [(001) plane] and both protonated and unprotonated edges [(100) plane] strongly adsorb at atmospherically relevant relative humidities. Adsorption on the Al-surface exhibits properties of a first-order process with evidence of collective behavior, whereas adsorption on the edges is essentially continuous and appears dominated by strong water lattice interactions. For the protonated and unprotonated edges no structure that matches hexagonal ice is observed. For the Al-surface some of the water molecules formed hexagonal rings. However, the a o lattice parameter for these rings is significantly different from the corresponding constant for hexagonal ice ( Ih). A misfit strain of 14.0% is calculated between the hexagonal pattern of water adsorbed on the Al-surface and the basal plane of ice Ih. Hence, the ring structures that form on the Al-surface are not expected to be good building-blocks for ice nucleation due to the large misfit strain.

TiO 2 nanotube arrays for photocatalysis: Effects of crystallinity, local order, and electronic structure

DOE PAGES

Liu, Jing; Hosseinpour, Pegah M.; Luo, Si; ...

2014-11-19

To furnish insight into correlations of electronic and local structure and photoactivity, arrays of short and long TiO₂ nanotubes were synthesized by electrochemical anodization of Ti foil, followed by thermal treatment in O₂ (oxidizing), Ar (inert), and H₂ (reducing) environments. The physical and electronic structures of these nanotubes were probed with x-ray diffraction, scanning electron microscopy, and synchrotron-based x-ray absorption spectroscopy, and correlated with their photocatalytic properties. The photocatalytic activity of the nanotubes was evaluated by monitoring the degradation of methyl orange under UV-VIS light irradiation. Results show that upon annealing at 350 °C all as-anodized amorphous TiO₂ nanotube samplesmore » partially transform to the anatase structure, with variations in the degree of crystallinity and in the concentration of local defects near the nanotubes' surface (~5 nm) depending on the annealing conditions. Degradation of methyl orange was not detectable for the as-anodized TiO₂ nanotubes regardless of their length. The annealed long nanotubes demonstrated detectable catalytic activity, which was more significant with the H₂-annealed nanotubes than with the Ar- and O₂-annealed nanotube samples. This enhanced photocatalytic response of the H₂-annealed long nanotubes relative to the other samples is positively correlated with the presence of a larger concentration of lattice defects (such as Ti 3+ and anticipated oxygen vacancies) and a slightly lower degree of crystallinity near the nanotube surface. These physical and electronic structural attributes impact the efficacy of visible light absorption; moreover, the increased concentration of surface defects is postulated to promote the generation of hydroxyl radicals and thus accelerate the photodegradation of the methyl orange. The information obtained from this study provides unique insight into the role of the near-surface electronic and defect structure, crystal structure, and the local chemical environment on the photocatalytic activity and may be employed for tailoring the materials' properties for photocatalysis and other energy-related applications.« less

A study of irradiation-induced defects in silicon using low temperature photoluminescence

NASA Technical Reports Server (NTRS)

Streetman, B. G.

1971-01-01

Irradiation-induced defects in silicon, using low temperature photoluminescence as a probe of defect properties were investigated. The goal of this research was to gain new understanding of defects which degrade solar cell characteristics in a radiation environment. In this regard, an important aspect of this program was a study of radiation damage and annealing in lithium doped silicon, which is useful in reducing solar cell degradation. Luminescence was used to study defects because this property reveals electron transitions through a number of defect energy levels at any given annealing stage; the luminescence spectra give excellent resolution of many defect energy levels, and these measurements can be used to give defect symmetry in the lattice, impurity dependence, and annealing properties.

Characterizing the structure of topological insulator thin films

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

Richardella, Anthony; Kandala, Abhinav; Lee, Joon Sue

2015-08-01

We describe the characterization of structural defects that occur during molecular beam epitaxy of topological insulator thin films on commonly used substrates. Twinned domains are ubiquitous but can be reduced by growth on smooth InP (111)A substrates, depending on details of the oxide desorption. Even with a low density of twins, the lattice mismatch between (Bi, Sb){sub 2}Te{sub 3} and InP can cause tilts in the film with respect to the substrate. We also briefly discuss transport in simultaneously top and back electrically gated devices using SrTiO{sub 3} and the use of capping layers to protect topological insulator films frommore » oxidation and exposure.« less

Structure and magnetic properties of Co-Ni-Mn alloy coatings (part 2)

NASA Astrophysics Data System (ADS)

Schmidt, V. V.; Zhikhareva, I. G.; Smirnova, N. V.; Shchipanov, V. P.

2018-03-01

Using the method of high-frequency alternating current (HFAC), based on the preliminary model forecasting of the ratio of metal ions in the electrolyte and the phase composition of the coating, Co-Ni-Mn alloy precipitates with the specified magnetic properties are obtained. It is shown that precipitation with a hexagonal close-packed α-Co phase has the highest coercive force. The presence of a free phase in a small amount (2.1 - 2.6% of weight) of Mn increases the ferromagnetic properties of films due to the domain structures with a poorly defecting α-Mn crystal lattice. The adjustable amount of the amorphous Co(OH)2 phase provides the nanostructure dimensions of the crystals.

Morphology control, defect engineering and photoactivity tuning of ZnO crystals by graphene oxide--a unique 2D macromolecular surfactant.

PubMed

Pan, Xiaoyang; Yang, Min-Quan; Xu, Yi-Jun

2014-03-28

Zinc oxide (ZnO) nanostructured materials have received significant attention because of their unique physicochemical and electronic properties. In particular, the functional properties of ZnO are strongly dependent on its morphology and defect structure, particularly for a semiconductor ZnO-based photocatalyst. Here, we demonstrate a simple strategy for simultaneous morphology control, defect engineering and photoactivity tuning of semiconductor ZnO by utilizing the unique surfactant properties of graphene oxide (GO) in a liquid phase. By varying the amount of GO added during the synthesis process, the morphology of ZnO gradually evolves from a one dimensional prismatic rod to a hexagonal tube-like architecture while GO is converted into reduced GO (RGO). In addition, the introduction of GO can create oxygen vacancies in the lattice of ZnO crystals. As a result, the absorption edge of the wide band gap semiconductor ZnO is effectively extended to the visible light region, which thus endows the RGO-ZnO nanocomposites with visible light photoactivity; in contrast, the bare ZnO nanorod is only UV light photoactive. The synergistic integration of the unique morphology and the presence of oxygen vacancies imparts the RGO-ZnO nanocomposite with remarkably enhanced visible light photoactivity as compared to bare ZnO and its counterpart featuring different structural morphologies and the absence of oxygen vacancies. Our promising results highlight the versatility of the 2D GO as a solution-processable macromolecular surfactant to fabricate RGO-semiconductor nanocomposites with tunable morphology, defect structure and photocatalytic performance in a system-materials-engineering way.

Geometric and electronic structures of monolayer hexagonal boron nitride with multi-vacancy

NASA Astrophysics Data System (ADS)

Kim, Do-Hyun; Kim, Hag-Soo; Song, Min Woo; Lee, Seunghyun; Lee, Sang Yun

2017-05-01

Hexagonal boron nitride (h-BN) is an electrical insulator with a large band gap of 5 eV and a good thermal conductor of which melting point reaches about 3000 °C. Due to these properties, much attention was given to the thermal stability rather than the electrical properties of h-BN experimentally and theoretically. In this study, we report calculations that the electronic structure of monolayer h-BN can be influenced by the presence of a vacancy defect which leads to a geometric deformation in the hexagonal lattice structure. The vacancy was varied from mono- to tri-vacancy in a supercell, and different defective structures under the same vacancy density were considered in the case of an odd number of vacancies. Consequently, all cases of vacancy defects resulted in a geometric distortion in monolayer h-BN, and new energy states were created between valence and conduction band with the Fermi level shift. Notably, B atoms around vacancies attracted one another while repulsion happened between N atoms around vacancies, irrespective of vacancy density. The calculation of formation energy revealed that multi-vacancy including more B-vacancies has much lower formation energy than vacancies with more N-vacancies. This work suggests that multi-vacancy created in monolayer h-BN will have more B-vacancies and that the presence of multi-vacancy can make monolayer h-BN electrically conductive by the new energy states and the Fermi level shift.

Geometric and electronic structures of monolayer hexagonal boron nitride with multi-vacancy.

PubMed

Kim, Do-Hyun; Kim, Hag-Soo; Song, Min Woo; Lee, Seunghyun; Lee, Sang Yun

2017-01-01

Hexagonal boron nitride (h-BN) is an electrical insulator with a large band gap of 5 eV and a good thermal conductor of which melting point reaches about 3000 °C. Due to these properties, much attention was given to the thermal stability rather than the electrical properties of h-BN experimentally and theoretically. In this study, we report calculations that the electronic structure of monolayer h-BN can be influenced by the presence of a vacancy defect which leads to a geometric deformation in the hexagonal lattice structure. The vacancy was varied from mono- to tri-vacancy in a supercell, and different defective structures under the same vacancy density were considered in the case of an odd number of vacancies. Consequently, all cases of vacancy defects resulted in a geometric distortion in monolayer h-BN, and new energy states were created between valence and conduction band with the Fermi level shift. Notably, B atoms around vacancies attracted one another while repulsion happened between N atoms around vacancies, irrespective of vacancy density. The calculation of formation energy revealed that multi-vacancy including more B-vacancies has much lower formation energy than vacancies with more N-vacancies. This work suggests that multi-vacancy created in monolayer h-BN will have more B-vacancies and that the presence of multi-vacancy can make monolayer h-BN electrically conductive by the new energy states and the Fermi level shift.

Crystallographic evolution of MAX phases in proton irradiating environments

NASA Astrophysics Data System (ADS)

Ward, Joseph; Middleburgh, Simon; Topping, Matthew; Garner, Alistair; Stewart, David; Barsoum, Michel W.; Preuss, Michael; Frankel, Philipp

2018-04-01

This work represents the first use of proton irradiation to simulate in-core radiation damage in Ti3SiC2 and Ti3AlC2 MAX phases. Irradiation experiments were performed to 0.1 dpa at 350 °C, with a damage rate of 4.57 × 10-6 dpa s-1. The MAX phases displayed significant dimensional instabilities at the crystal level during irradiation leading to large anisotropic changes in lattice parameter, even at low damage levels. The instabilities were accompanied by a decomposition of the Ti-based MAX phases to their binary constituents, TiC. Experimentally observed changes in lattice parameter have been correlated with density functional theory modelling. The most energetically favourable and/or most difficult to recombine defects considered were an M-A antisite ({MA:AM}), and carbon Frenkel ({VC:Ci}). It is proposed that antisite defects, {MA:AM}, are the main contributor to the observed changes in lattice parameter. The proposed mechanism reported in this work potentially enables to design MAX phase compositions, which do not favour antisite defect accumulation. In addition, comparison between the experimental results and theoretical calculations shows that a greater amount of residual damage remains in Ti3AlC2 when compared to Ti3SiC2 after the same irradiation treatment.

Direct Observation of Inherent Atomic-Scale Defect Disorders responsible for High-Performance Ti1-x Hfx NiSn1-y Sby Half-Heusler Thermoelectric Alloys.

PubMed

Kim, Ki Sung; Kim, Young-Min; Mun, Hyeona; Kim, Jisoo; Park, Jucheol; Borisevich, Albina Y; Lee, Kyu Hyoung; Kim, Sung Wng

2017-09-01

Structural defects often dominate the electronic- and thermal-transport properties of thermoelectric (TE) materials and are thus a central ingredient for improving their performance. However, understanding the relationship between TE performance and the disordered atomic defects that are generally inherent in nanostructured alloys remains a challenge. Herein, the use of scanning transmission electron microscopy to visualize atomic defects directly is described and disordered atomic-scale defects are demonstrated to be responsible for the enhancement of TE performance in nanostructured Ti 1- x Hf x NiSn 1- y Sb y half-Heusler alloys. The disordered defects at all atomic sites induce a local composition fluctuation, effectively scattering phonons and improving the power factor. It is observed that the Ni interstitial and Ti,Hf/Sn antisite defects are collectively formed, leading to significant atomic disorder that causes the additional reduction of lattice thermal conductivity. The Ti 1- x Hf x NiSn 1- y Sb y alloys containing inherent atomic-scale defect disorders are produced in one hour by a newly developed process of temperature-regulated rapid solidification followed by sintering. The collective atomic-scale defect disorder improves the zT to 1.09 ± 0.12 at 800 K for the Ti 0.5 Hf 0.5 NiSn 0.98 Sb 0.02 alloy. These results provide a promising avenue for improving the TE performance of state-of-the-art materials. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Defect dynamics in Li substituted nanocrystalline ZnO: A spectroscopic analysis

NASA Astrophysics Data System (ADS)

Ghosh, S.; Nambissan, P. M. G.; Thapa, S.; Mandal, K.

2014-12-01

Very recently, vacancy-type defects have been found to play a major role in stabilizing d0 ferromagnetism in various low dimensional ZnO systems. In this context, the evolution of vacancy-type defects within the ZnO nanocrystals due to the doping of ZnO by alkali metal lithium (Li) is investigated using X-ray photoelectron (XPS), photoluminescence (PL) and positron annihilation spectroscopy (PAS). Li-doping is found to have significant effects in modifying the vacancy-type defects, especially the Zn vacancy (VZn) defects within the ZnO lattice. XPS measurement indicated that initially the Li1+ ions substitute at Zn2+ sites, but when Li concentration exceeds 7 at%, excess Li starts to move through the interstitial sites. The increase in positron lifetime components and the lineshape S-parameter obtained from coincident Doppler broadening spectra with Li-doping indicated an enhancement of VZn defect concentration within the doped ZnO lattice. The vacancy type defects, initially of the predominant configuration VZn+O+Zn got reduced to neutral ZnO divacancies due to the partial recombination by the doped Li1+ ions but, when the doping concentration exceeded 7 at% and Li1+ ions started migrating to the interstitials, positron diffusion is partly impeded and this results in reduced probability of annihilation. PL spectra have shown intense green and yellow-orange emission due to the stabilization of a large number of VZn defects and Li substitutional (LiZn) defects respectively. Hence Li can be a very useful dopant in stabilizing and modifying significant amount of Zn vacancy-defects which can play a useful role in determining the material behavior.

Effect of friction on oxidative graphite intercalation and high-quality graphene formation.

PubMed

Seiler, Steffen; Halbig, Christian E; Grote, Fabian; Rietsch, Philipp; Börrnert, Felix; Kaiser, Ute; Meyer, Bernd; Eigler, Siegfried

2018-02-26

Oxidative wet-chemical delamination of graphene from graphite is expected to become a scalable production method. However, the formation process of the intermediate stage-1 graphite sulfate by sulfuric acid intercalation and its subsequent oxidation are poorly understood and lattice defect formation must be avoided. Here, we demonstrate film formation of micrometer-sized graphene flakes with lattice defects down to 0.02% and visualize the carbon lattice by transmission electron microscopy at atomic resolution. Interestingly, we find that only well-ordered, highly crystalline graphite delaminates into oxo-functionalized graphene, whereas other graphite grades do not form a proper stage-1 intercalate and revert back to graphite upon hydrolysis. Ab initio molecular dynamics simulations show that ideal stacking and electronic oxidation of the graphite layers significantly reduce the friction of the moving sulfuric acid molecules, thereby facilitating intercalation. Furthermore, the evaluation of the stability of oxo-species in graphite sulfate supports an oxidation mechanism that obviates intercalation of the oxidant.

Dependency Links Can Hinder the Evolution of Cooperation in the Prisoner’s Dilemma Game on Lattices and Networks

PubMed Central

Wang, Xuwen; Nie, Sen; Wang, Binghong

2015-01-01

Networks with dependency links are more vulnerable when facing the attacks. Recent research also has demonstrated that the interdependent groups support the spreading of cooperation. We study the prisoner’s dilemma games on spatial networks with dependency links, in which a fraction of individual pairs is selected to depend on each other. The dependency individuals can gain an extra payoff whose value is between the payoff of mutual cooperation and the value of temptation to defect. Thus, this mechanism reflects that the dependency relation is stronger than the relation of ordinary mutual cooperation, but it is not large enough to cause the defection of the dependency pair. We show that the dependence of individuals hinders, promotes and never affects the cooperation on regular ring networks, square lattice, random and scale-free networks, respectively. The results for the square lattice and regular ring networks are demonstrated by the pair approximation. PMID:25798579

Directed Nanopatterning with Nonlinear Laser Lithography

NASA Astrophysics Data System (ADS)

Tokel, Onur; Yavuz, Ozgun; Ergecen, Emre; Pavlov, Ihor; Makey, Ghaith; Ilday, Fatih Omer

In spite of the successes of maskless optical nanopatterning methods, it remains extremely challenging to create any isotropic, periodic nanopattern. Further, available optical techniques lack the long-range coverage and high periodicity demanded by photonics and photovoltaics applications. Here, we provide a novel solution with Nonlinear Laser Lithography (NLL) approach. Notably, we demonstrate that self-organized nanopatterns can be produced in all possible Bravais lattice types. Further, we show that carefully chosen defects or structued noise can direct NLL symmetries. Exploitation of directed self-organizatio to select or guide to predetermined symmetries is a new capability. Predictive capabilities for such far-from-equilibrium, dissipative systems is very limited due to a lack of experimental systems with predictive models. Here we also present a completely predictive model, and experimentally confirm that the emergence of motifs can be regulated by engineering defects, while the polarization of the ultrafast laser prescribes lattice symmetry, which in turn reinforces translational invariance. Thus, NLL enables a novel, maskless nanofabrication approach, where laser-induced nanopatterns can be rapidly created in any lattice symmetry

Mechanism of polarization switching in wurtzite-structured zinc oxide thin films

NASA Astrophysics Data System (ADS)

Konishi, Ayako; Ogawa, Takafumi; Fisher, Craig A. J.; Kuwabara, Akihide; Shimizu, Takao; Yasui, Shintaro; Itoh, Mitsuru; Moriwake, Hiroki

2016-09-01

The properties of a potentially new class of ferroelectric materials based on wurtzite-structured ZnO thin films are examined using the first-principles calculations. Theoretical P-E hysteresis loops were calculated using the fixed-D method for both unstrained and (biaxially) strained single crystals. Ferroelectric polarization switching in ZnO (S.G. P63mc) is shown to occur via an intermediate non-polar structure with centrosymmetric P63/mmc symmetry by displacement of cations relative to anions in the long-axis direction. The calculated coercive electric field (Ec) for polarization switching was estimated to be 7.2 MV/cm for defect-free monocrystalline ZnO. During switching, the short- and long-axis lattice parameters expand and contract, respectively. The large structural distortion required for switching may explain why ferroelectricity in this compound has not been reported experimentally for pure ZnO. Applying an epitaxial tensile strain parallel to the basal plane is shown to be effective in lowering Ec during polarization, with a 5% biaxial expansion resulting in a decrease of Ec to 3.5 MV/cm. Comparison with calculated values for conventional ferroelectric materials suggests that the ferroelectric polarization switching of wurtzite-structured ZnO may be achievable by preparing high-quality ZnO thin films with suitable strain levels and low defect concentrations.

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

Liu, Jing; Hosseinpour, Pegah M.; Lewis, Laura H., E-mail: lhlewis@neu.edu

To furnish insight into correlations of electronic and local structure and photoactivity, arrays of short and long TiO{sub 2} nanotubes were synthesized by electrochemical anodization of Ti foil, followed by thermal treatment in O{sub 2} (oxidizing), Ar (inert), and H{sub 2} (reducing) environments. The physical and electronic structures of these nanotubes were probed with x-ray diffraction, scanning electron microscopy, and synchrotron-based x-ray absorption spectroscopy, and correlated with their photocatalytic properties. The photocatalytic activity of the nanotubes was evaluated by monitoring the degradation of methyl orange under UV-VIS light irradiation. Results show that upon annealing at 350 °C all as-anodized amorphous TiO{submore » 2} nanotube samples partially transform to the anatase structure, with variations in the degree of crystallinity and in the concentration of local defects near the nanotubes' surface (∼5 nm) depending on the annealing conditions. Degradation of methyl orange was not detectable for the as-anodized TiO{sub 2} nanotubes regardless of their length. However, the annealed long nanotubes demonstrated detectable catalytic activity, which was more significant with the H{sub 2}-annealed nanotubes than with the Ar- and O{sub 2}-annealed nanotube samples. This enhanced photocatalytic response of the H{sub 2}-annealed long nanotubes relative to the other samples is positively correlated with the presence of a larger concentration of lattice defects (such as Ti{sup 3+} and anticipated oxygen vacancies) and a slightly lower degree of crystallinity near the nanotube surface. These physical and electronic structural attributes impact the efficacy of visible light absorption; moreover, the increased concentration of surface defects is postulated to promote the generation of hydroxyl radicals and thus accelerate the photodegradation of the methyl orange. The information obtained from this study provides unique insight into the role of the near-surface electronic and defect structure, crystal structure, and the local chemical environment on the photocatalytic activity and may be employed for tailoring the materials' properties for photocatalysis and other energy-related applications.« less

Starch-assisted synthesis and optical properties of ZnS nanoparticles

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

Tian, Xiuying, E-mail: xiuyingt@yahoo.com; Wen, Jin; Wang, Shumei

Highlights: • ZnS spherical nanostructure was prepared via starch-assisted method. • The crystalline lattice structure, morphologies, chemical and optical properties of ZnS nanoparticles. • The forming mechanism of ZnS nanoparticles. • ZnS spherical nano-structure can show blue emission at 460–500 nm. - Abstract: ZnS nanoparticles are fabricated via starch-assisted method. The effects of different starch amounts on structure and properties of samples are investigated, and the forming mechanism of ZnS nanoparticles is discussed. By X-ray diffraction (XRD), high resolution transmission electron microscopy (HRTEM) and selected area electron diffraction (SAED), scanning electron microscopy (SEM), Fourier transform infrared spectroscopy (FTIR), ultraviolet–visible (UV–vis)more » spectroscopy and fluorescence (FL) spectrometer, their phases, crystalline lattice structure, morphologies, chemical and optical properties are characterized. The results show that ZnS has polycrystalline spherical structure with the mean diameter of 130 nm. Sample without starch reveals irregular aggregates with particle size distribution of 0.5–2 μm. The band gap value of ZnS is 3.97 eV. The chemical interaction exists between starch molecules and ZnS nanoparticles by hydrogen bonds. The stronger FL emission peaks of ZnS synthesized with starch, indicate a larger content of sulfur vacancies or defects than ZnS synthesized without starch.« less

Influence of tool shape on lattice rearrangement under loading conditions reproducing friction stir welding

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

Konovalenko, Ivan S., E-mail: ivkon@ispms.tsc.ru; Konovalenko, Igor S., E-mail: igkon@ispms.tsc.ru; National Research Tomsk Polytechnic University, Tomsk, 634050

2015-10-27

Metal behavior under loading conditions that reproduce friction stir welding was studied on the atomic scale. Calculations were conducted based on molecular dynamics simulation with potentials calculated within the embedded atom method. The loading of the interface between two crystallites, whose structure corresponded to aluminum alloy 2024, was simulated by the motion of a cone-shaped tool along the interface with constant angular and translational velocities. The motion of the rotating tool causes fracture of the workpiece crystal structure with subsequent mixing of surface atoms of the interfacing crystallites. It is shown that the resistance force acting on the moving toolmore » from the workpiece and the process of structural defect formation in the workpiece depend on the tool shape.« less

Modeling defects and plasticity in MgSiO3 post-perovskite: Part 2-screw and edge [100] dislocations.

PubMed

Goryaeva, Alexandra M; Carrez, Philippe; Cordier, Patrick

In this study, we propose a full atomistic study of [100] dislocations in MgSiO 3 post-perovskite based on the pairwise potential parameterized by Oganov et al. (Phys Earth Planet Inter 122:277-288, 2000) for MgSiO 3 perovskite. We model screw dislocations to identify planes where they glide easier. We show that despite a small tendency to core spreading in {011}, [100] screw dislocations glide very easily (Peierls stress of 1 GPa) in (010) where only Mg-O bonds are to be sheared. Crossing the Si-layers results in a higher lattice friction as shown by the Peierls stress of [100](001): 17.5 GPa. Glide of [100] screw dislocations in {011} appears also to be highly unfavorable. Whatever the planes, (010), (001) or {011}, edge dislocations are characterized by a wider core (of the order of 2 b ). Contrary to screw character, they bear negligible lattice friction (0.1 GPa) for each slip system. The layered structure of post-perovskite results in a drastic reduction in lattice friction opposed to the easiest slip systems compared to perovskite.

Improving superconductivity in BaFe2As2-based crystals by cobalt clustering and electronic uniformity.

PubMed

Li, L; Zheng, Q; Zou, Q; Rajput, S; Ijaduola, A O; Wu, Z; Wang, X P; Cao, H B; Somnath, S; Jesse, S; Chi, M; Gai, Z; Parker, D; Sefat, A S

2017-04-19

Quantum materials such as antiferromagnets or superconductors are complex in that chemical, electronic, and spin phenomena at atomic scales can manifest in their collective properties. Although there are some clues for designing such materials, they remain mainly unpredictable. In this work, we find that enhancement of transition temperatures in BaFe 2 As 2 -based crystals are caused by removing local-lattice strain and electronic-structure disorder by thermal annealing. While annealing improves Néel-ordering temperature in BaFe 2 As 2 crystal (T N  = 132 K to 136 K) by improving in-plane electronic defects and reducing overall a-lattice parameter, it increases superconducting-ordering temperature in optimally cobalt-doped BaFe 2 As 2 crystal (T c  = 23 to 25 K) by precipitating-out the cobalt dopants and giving larger overall a-lattice parameter. While annealing improves local chemical and electronic uniformity resulting in higher T N in the parent, it promotes nanoscale phase separation in the superconductor resulting in lower disparity and strong superconducting band gaps in the dominant crystal regions, which lead to both higher overall T c and critical-current-density, J c .

Improving superconductivity in BaFe 2As 2-based crystals by cobalt clustering and electronic uniformity

DOE PAGES

Li, L.; Zheng, Q.; Zou, Q.; ...

2017-04-19

Quantum materials such as antiferromagnets or superconductors are complex in that chemical, electronic, and spin phenomena at atomic scales can manifest in their collective properties. Although there are some clues for designing such materials, they remain mainly unpredictable. In this work, we find that enhancement of transition temperatures in BaFe 2As 2-based crystals are caused by removing local-lattice strain and electronic-structure disorder by thermal annealing. While annealing improves Neel-ordering temperature in BaFe 2As 2 crystal (T N=132K to 136K) by improving in-plane electronic defects and reducing overall a-lattice parameter, it increases superconducting-ordering temperature in optimally cobalt-doped BaFe 2As 2 crystalmore » (T c=23 to 25K) by precipitating-out the cobalt dopants and giving larger overall a-lattice parameter. And while annealing improves local chemical and electronic uniformity resulting in higher T N in the parent, it also promotes nanoscale phase separation in the superconductor resulting in lower disparity and strong superconducting band gaps in the dominant crystal regions, which lead to both higher overall T c and critical-current-density, J c« less

Improving superconductivity in BaFe 2As 2-based crystals by cobalt clustering and electronic uniformity

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

Li, L.; Zheng, Q.; Zou, Q.

Quantum materials such as antiferromagnets or superconductors are complex in that chemical, electronic, and spin phenomena at atomic scales can manifest in their collective properties. Although there are some clues for designing such materials, they remain mainly unpredictable. In this work, we find that enhancement of transition temperatures in BaFe 2As 2-based crystals are caused by removing local-lattice strain and electronic-structure disorder by thermal annealing. While annealing improves Neel-ordering temperature in BaFe 2As 2 crystal (T N=132K to 136K) by improving in-plane electronic defects and reducing overall a-lattice parameter, it increases superconducting-ordering temperature in optimally cobalt-doped BaFe 2As 2 crystalmore » (T c=23 to 25K) by precipitating-out the cobalt dopants and giving larger overall a-lattice parameter. And while annealing improves local chemical and electronic uniformity resulting in higher T N in the parent, it also promotes nanoscale phase separation in the superconductor resulting in lower disparity and strong superconducting band gaps in the dominant crystal regions, which lead to both higher overall T c and critical-current-density, J c« less

Invisible defects in complex crystals

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

Longhi, Stefano, E-mail: stefano.longhi@fisi.polimi.it; Della Valle, Giuseppe

2013-07-15

We show that invisible localized defects, i.e. defects that cannot be detected by an outside observer, can be realized in a crystal with an engineered imaginary potential at the defect site. The invisible defects are synthesized by means of supersymmetric (Darboux) transformations of an ordinary crystal using band-edge wavefunctions to construct the superpotential. The complex crystal has an entire real-valued energy spectrum and Bragg scattering is not influenced by the defects. An example of complex crystal synthesis is presented for the Mathieu potential. -- Highlights: •We show the existence of invisible localized defects in complex crystals. •They turn out tomore » be fully invisible to Bloch waves belonging to any lattice band. •An example of invisible defect is presented for a PT-symmetric Mathieu crystal.« less

A look inside epitaxial cobalt-on-fluorite nanoparticles with three-dimensional reciprocal space mapping using GIXD, RHEED and GISAXS.

PubMed

Suturin, S M; Fedorov, V V; Korovin, A M; Valkovskiy, G A; Konnikov, S G; Tabuchi, M; Sokolov, N S

2013-08-01

In this work epitaxial growth of cobalt on CaF 2 (111), (110) and (001) surfaces has been extensively studied. It has been shown by atomic force microscopy that at selected growth conditions stand-alone faceted Co nanoparticles are formed on a fluorite surface. Grazing-incidence X-ray diffraction (GIXD) and reflection high-energy electron diffraction (RHEED) studies have revealed that the particles crystallize in the face-centered cubic lattice structure otherwise non-achievable in bulk cobalt under normal conditions. The particles were found to inherit lattice orientation from the underlying CaF 2 layer. Three-dimensional reciprocal space mapping carried out using X-ray and electron diffraction has revealed that there exist long bright 〈111〉 streaks passing through the cobalt Bragg reflections. These streaks are attributed to stacking faults formed in the crystal lattice of larger islands upon coalescence of independently nucleated smaller islands. Distinguished from the stacking fault streaks, crystal truncation rods perpendicular to the {111} and {001} particle facets have been observed. Finally, grazing-incidence small-angle X-ray scattering (GISAXS) has been applied to decouple the shape-related scattering from that induced by the crystal lattice defects. Particle faceting has been verified by modeling the GISAXS patterns. The work demonstrates the importance of three-dimensional reciprocal space mapping in the study of epitaxial nanoparticles.

A look inside epitaxial cobalt-on-fluorite nanoparticles with three-dimensional reciprocal space mapping using GIXD, RHEED and GISAXS

PubMed Central

Suturin, S. M.; Fedorov, V. V.; Korovin, A. M.; Valkovskiy, G. A.; Konnikov, S. G.; Tabuchi, M.; Sokolov, N. S.

2013-01-01

In this work epitaxial growth of cobalt on CaF2(111), (110) and (001) surfaces has been extensively studied. It has been shown by atomic force microscopy that at selected growth conditions stand-alone faceted Co nanoparticles are formed on a fluorite surface. Grazing-incidence X-ray diffraction (GIXD) and reflection high-energy electron diffraction (RHEED) studies have revealed that the particles crystallize in the face-centered cubic lattice structure otherwise non-achievable in bulk cobalt under normal conditions. The particles were found to inherit lattice orientation from the underlying CaF2 layer. Three-dimensional reciprocal space mapping carried out using X-ray and electron diffraction has revealed that there exist long bright 〈111〉 streaks passing through the cobalt Bragg reflections. These streaks are attributed to stacking faults formed in the crystal lattice of larger islands upon coalescence of independently nucleated smaller islands. Distinguished from the stacking fault streaks, crystal truncation rods perpendicular to the {111} and {001} particle facets have been observed. Finally, grazing-incidence small-angle X-ray scattering (GISAXS) has been applied to decouple the shape-related scattering from that induced by the crystal lattice defects. Particle faceting has been verified by modeling the GISAXS patterns. The work demonstrates the importance of three-dimensional reciprocal space mapping in the study of epitaxial nanoparticles. PMID:24046491

Solubility and partitioning of Ar in anorthite, diopside, forsterite, spinel, and synthetic basaltic liquids

NASA Technical Reports Server (NTRS)

Broadhurst, C. Leigh; Drake, Michael J.; Hagee, Bryan E.; Bernatowicz, Thomas J.

1990-01-01

The solubility and partitioning of Ar in natural anorthite, diopside, forsterite, spinel, and synthetic iron-free basaltic melts was investigated using a new technique that obviates the postquenching phase separation. It was found that the solubility of Ar in the minerals was surprisingly high. Moreover, the solubility of Ar in different samples of a particular mineral run in the same experiment varied more than the solubility in the same sample run in different experiments, suggesting that noble gases are held in lattice vacancy defects. Moreover, the results of TEM imaging revealed no anomalous microstructures, while EXAFS studies of some samples showed that Kr has no preferred site in the lattices, supporting the defect siting conclusion.

Lattice Truss Structural Response Using Energy Methods

NASA Technical Reports Server (NTRS)

Kenner, Winfred Scottson

1996-01-01

A deterministic methodology is presented for developing closed-form deflection equations for two-dimensional and three-dimensional lattice structures. Four types of lattice structures are studied: beams, plates, shells and soft lattices. Castigliano's second theorem, which entails the total strain energy of a structure, is utilized to generate highly accurate results. Derived deflection equations provide new insight into the bending and shear behavior of the four types of lattices, in contrast to classic solutions of similar structures. Lattice derivations utilizing kinetic energy are also presented, and used to examine the free vibration response of simple lattice structures. Derivations utilizing finite element theory for unique lattice behavior are also presented and validated using the finite element analysis code EAL.

Deep Learning of Atomically Resolved Scanning Transmission Electron Microscopy Images: Chemical Identification and Tracking Local Transformations

DOE PAGES

Ziatdinov, Maxim; Dyck, Ondrej; Maksov, Artem; ...

2017-12-07

Recent advances in scanning transmission electron and scanning probe microscopies have opened unprecedented opportunities in probing the materials structural parameters and various functional properties in real space with an angstrom-level precision. This progress has been accompanied by exponential increase in the size and quality of datasets produced by microscopic and spectroscopic experimental techniques. These developments necessitate adequate methods for extracting relevant physical and chemical information from the large datasets, for which a priori information on the structures of various atomic configurations and lattice defects is limited or absent. Here we demonstrate an application of deep neural networks to extracting informationmore » from atomically resolved images including location of the atomic species and type of defects. We develop a “weakly-supervised” approach that uses information on the coordinates of all atomic species in the image, extracted via a deep neural network, to identify a rich variety of defects that are not part of an initial training set. We further apply our approach to interpret complex atomic and defect transformation, including switching between different coordination of silicon dopants in graphene as a function of time, formation of peculiar silicon dimer with mixed 3-fold and 4-fold coordination, and the motion of molecular “rotor”. In conclusion, this deep learning based approach resembles logic of a human operator, but can be scaled leading to significant shift in the way of extracting and analyzing information from raw experimental data.« less

Deep Learning of Atomically Resolved Scanning Transmission Electron Microscopy Images: Chemical Identification and Tracking Local Transformations

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

Ziatdinov, Maxim; Dyck, Ondrej; Maksov, Artem

Recent advances in scanning transmission electron and scanning probe microscopies have opened unprecedented opportunities in probing the materials structural parameters and various functional properties in real space with an angstrom-level precision. This progress has been accompanied by exponential increase in the size and quality of datasets produced by microscopic and spectroscopic experimental techniques. These developments necessitate adequate methods for extracting relevant physical and chemical information from the large datasets, for which a priori information on the structures of various atomic configurations and lattice defects is limited or absent. Here we demonstrate an application of deep neural networks to extracting informationmore » from atomically resolved images including location of the atomic species and type of defects. We develop a “weakly-supervised” approach that uses information on the coordinates of all atomic species in the image, extracted via a deep neural network, to identify a rich variety of defects that are not part of an initial training set. We further apply our approach to interpret complex atomic and defect transformation, including switching between different coordination of silicon dopants in graphene as a function of time, formation of peculiar silicon dimer with mixed 3-fold and 4-fold coordination, and the motion of molecular “rotor”. In conclusion, this deep learning based approach resembles logic of a human operator, but can be scaled leading to significant shift in the way of extracting and analyzing information from raw experimental data.« less

Deep Learning of Atomically Resolved Scanning Transmission Electron Microscopy Images: Chemical Identification and Tracking Local Transformations.

PubMed

Ziatdinov, Maxim; Dyck, Ondrej; Maksov, Artem; Li, Xufan; Sang, Xiahan; Xiao, Kai; Unocic, Raymond R; Vasudevan, Rama; Jesse, Stephen; Kalinin, Sergei V

2017-12-26

Recent advances in scanning transmission electron and scanning probe microscopies have opened exciting opportunities in probing the materials structural parameters and various functional properties in real space with angstrom-level precision. This progress has been accompanied by an exponential increase in the size and quality of data sets produced by microscopic and spectroscopic experimental techniques. These developments necessitate adequate methods for extracting relevant physical and chemical information from the large data sets, for which a priori information on the structures of various atomic configurations and lattice defects is limited or absent. Here we demonstrate an application of deep neural networks to extract information from atomically resolved images including location of the atomic species and type of defects. We develop a "weakly supervised" approach that uses information on the coordinates of all atomic species in the image, extracted via a deep neural network, to identify a rich variety of defects that are not part of an initial training set. We further apply our approach to interpret complex atomic and defect transformation, including switching between different coordination of silicon dopants in graphene as a function of time, formation of peculiar silicon dimer with mixed 3-fold and 4-fold coordination, and the motion of molecular "rotor". This deep learning-based approach resembles logic of a human operator, but can be scaled leading to significant shift in the way of extracting and analyzing information from raw experimental data.

Genesis, challenges and opportunities for colloidal lead halide perovskite nanocrystals

NASA Astrophysics Data System (ADS)

Akkerman, Quinten A.; Rainò, Gabriele; Kovalenko, Maksym V.; Manna, Liberato

2018-05-01

Lead halide perovskites (LHPs) in the form of nanometre-sized colloidal crystals, or nanocrystals (NCs), have attracted the attention of diverse materials scientists due to their unique optical versatility, high photoluminescence quantum yields and facile synthesis. LHP NCs have a `soft' and predominantly ionic lattice, and their optical and electronic properties are highly tolerant to structural defects and surface states. Therefore, they cannot be approached with the same experimental mindset and theoretical framework as conventional semiconductor NCs. In this Review, we discuss LHP NCs historical and current research pursuits, challenges in applications, and the related present and future mitigation strategies explored.

Large-pitch kagome-structured hollow-core photonic crystal fiber

NASA Astrophysics Data System (ADS)

Couny, F.; Benabid, F.; Light, P. S.

2006-12-01

We report the fabrication and characterization of a new type of hollow-core photonic crystal fiber based on large-pitch (˜12μm) kagome lattice cladding. The optical characteristics of the 19-cell, 7-cell, and single-cell core defect fibers include broad optical transmission bands covering the visible and near-IR parts of the spectrum with relatively low loss and low chromatic dispersion, no detectable surface modes and high confinement of light in the core. Various applications of such a novel fiber are also discussed, including gas sensing, quantum optics, and high harmonic generation.

A Numerical Model of Exchange Chromatography Through 3D Lattice Structures

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

Salloum, Maher; Robinson, David B.

Rapid progress in the development of additive manufacturing technologies is opening new opportunities to fabricate structures that control mass transport in three dimensions across a broad range of length scales. We describe a structure that can be fabricated by newly available commercial 3D printers. It contains an array of regular three-dimensional flow paths that are in intimate contact with a solid phase, and thoroughly shuffle material among the paths. We implement a chemically reacting flow model to study its behavior as an exchange chromatography column, and compare it to an array of one-dimensional flow paths that resemble more traditional honeycombmore » monoliths. A reaction front moves through the columns and then elutes. Here, the front is sharper at all flow rates for the structure with three-dimensional flow paths, and this structure is more robust to channel width defects than the one-dimensional array.« less

A Numerical Model of Exchange Chromatography Through 3D Lattice Structures

DOE PAGES

Salloum, Maher; Robinson, David B.

2018-01-30

Rapid progress in the development of additive manufacturing technologies is opening new opportunities to fabricate structures that control mass transport in three dimensions across a broad range of length scales. We describe a structure that can be fabricated by newly available commercial 3D printers. It contains an array of regular three-dimensional flow paths that are in intimate contact with a solid phase, and thoroughly shuffle material among the paths. We implement a chemically reacting flow model to study its behavior as an exchange chromatography column, and compare it to an array of one-dimensional flow paths that resemble more traditional honeycombmore » monoliths. A reaction front moves through the columns and then elutes. Here, the front is sharper at all flow rates for the structure with three-dimensional flow paths, and this structure is more robust to channel width defects than the one-dimensional array.« less

Plasmonic-enhanced targeted nanohealing of metallic nanostructures

NASA Astrophysics Data System (ADS)

Yang, Hangbo; Lu, Jinsheng; Ghosh, Pintu; Chen, Ziyao; Wang, Wei; Ye, Hui; Yu, Qian; Qiu, Min; Li, Qiang

2018-02-01

Healing defects of metallic structures is an essential procedure for manufacturing and maintaining integrated devices. Current nanocomposite-assisted microhealing methodologies are inadequate for nanoscopic applications because of their concomitant contamination and limited operation accuracy. In this paper, we propose an optically controllable targeted nanohealing technique by utilizing the plasmonic-enhanced photothermal effect. The healing of nanogaps between two silver nanowires (NWs) is achieved by increasing the incident laser power in steps. Partial connection of NWs can be readily obtained using this technique, while near-perfect connection of NWs with the same crystal orientations is obtained only when the lattices on the two opposing facets are matched after recrystallization. This non-contaminating nanohealing technique not only provides deeper insight into the heat/mass transfer assisted by plasmonic photothermal conversion in the nanoscale but also suggests avenues for recovering mechanical, electronic, and photonic properties of defected metallic nanodevices.

Method of Generating X-Ray Diffraction Data for Integral Detection of Twin Defects in Super-Hetero-Epitaxial Materials

NASA Technical Reports Server (NTRS)

Park, Yeonjoon (Inventor); Choi, Sang Hyouk (Inventor); King, Glen C. (Inventor); Elliott, James R. (Inventor)

2009-01-01

A method provides X-ray diffraction (XRD) data suitable for integral detection of a twin defect in a strained or lattice-matched epitaxial material made from components having crystal structures having symme try belonging to different space groups. The material is mounted in a n X-ray diffraction (XRD) system. In one embodiment, the XRD system's goniometer angle Omega is set equal to (Theta(sub B)-Beta) where The ta(sub B) is a Bragg angle for a designated crystal plane of the allo y that is disposed at a non-perpendicular orientation with respect to the {111) crystal plane, and Beta is the angle between the designate d crystal plane and a { 111 } crystal plane of one of the epitaxial components. The XRD system's detector angle is set equal to (Theta(su b B)+Beta). The material can be rotated through an angle of azimuthal rotation Phi about the axis aligned with the material. Using the det ector, the intensity of the X-ray diffraction is recorded at least at the angle at which the twin defect occurs.

High-frequency EPR of surface impurities on nanodiamond

NASA Astrophysics Data System (ADS)

Peng, Zaili; Stepanov, Viktor; Takahashi, Susumu

Diamond is a fascinating material, hosting nitrogen-vacancy (NV) defect centers with unique magnetic and optical properties. There have been many reports that suggest the existence of paramagnetic impurities near surface of various kinds of diamonds. Electron paramagnetic resonance (EPR) investigation of mechanically crushed nanodiamonds (NDs) as well as detonation NDs revealed g 2 like signals that are attributed to structural defects and dangling bonds near the diamond surface. In this presentation, we investigate paramagnetic impurities in various sizes of NDs using high-frequency (HF) continuous wave (cw) and pulsed EPR spectroscopy. Strong size dependence on the linewidth of HF cw EPR spectra reveals the existence of paramagnetic impurities in the vicinity of the diamond surface. We also study the size dependence of the spin-lattice and spin-spin relaxation times (T1 and T2) of single substitutional nitrogen defects in NDs Significant deviations from the temperature dependence of the phonon-assisted T1 process were observed in the ND samples, and were attributed to the contribution from the surface impurities. This work was supported by the Searle Scholars Program and the National Science Foundation (DMR-1508661 and CHE-1611134).

Black-holes-hedgehogs in the false vacuum and a new physics beyond the Standard Model

NASA Astrophysics Data System (ADS)

Das, C. R.; Laperashvili, L. V.; Sidharth, B. G.; Nielsen, H. B.

2017-12-01

In the present talk, we consider the existence of the two degenerate universal vacua: a) the first Electroweak vacuum at v = 246 GeV - “true vacuum”, and b) the second Planck scale “false vacuum” at v 2 ∼ 1018 GeV. In these vacua, we investigated the different topological defects. The main aim of this paper is an investigation of the hedgehog’s configurations as defects of the false vacuum. In the framework of the f(R) gravity, suggested by authors in their Gravi-Weak Unification model, we obtained a black hole solution, which corresponds to a “hedgehog” - global monopole, “swallowed” by a black-hole with mass ∼ 1019 GeV. These black-holes form a lattice-like structure of the vacuum at the Planck scale. Considering the results of the hedgehog lattice theory in the framework of the SU(2) Yang-Mills gauge-invariant theory with hedgehogs in the Wilson loops, we have used the critical value of temperature for the hedgehog’s confinement phase. This result gave us the possibility to conclude that there exist triplet Higgs fields which can contribute to the SM at the energy scale ≃ 104 ∼ 105 GeV. Showing a new physics at the scale 10÷100 TeV, these triplet Higgs particles can provide the stability of the EW-vacuum of the SM.

Chemical effect of Si+ ions on the implantation-induced defects in ZnO studied by a slow positron beam

NASA Astrophysics Data System (ADS)

Jiang, M.; Wang, D. D.; Chen, Z. Q.; Kimura, S.; Yamashita, Y.; Mori, A.; Uedono, A.

2013-01-01

Undoped ZnO single crystals were implanted with 300 keV Si+ ions to a dose of 6 × 1016 cm-2. A combination of X-ray diffraction (XRD), positron annihilation, Raman scattering, high resolution transmission electron microscopy (HRTEM), and photoluminescence (PL) was used to study the microstructure evolution after implantation and subsequent annealing. A very large increase of Doppler broadening S parameters in Si+-implanted region was detected by using a slow positron beam, indicating that vacancy clusters or microvoids are induced by implantation. The S parameters increase further after annealing up to 700 °C, suggesting agglomeration of these vacancies or microvoids to larger size. Most of these defects are removed after annealing up to 1100 °C. The other measurements such as XRD, Raman scattering, and PL all indicate severe damage and even disordered structure induced by Si+ implantation. The damage and disordered lattice shows recovery after annealing above 700 °C. Amorphous regions are observed by HRTEM measurement, directly testifies that amorphous phase is induced by Si+ implantation in ZnO. Analysis of the S - W correlation and the coincidence Doppler broadening spectra gives direct evidence of SiO2 precipitates in the sample annealed at 700 °C, which strongly supports the chemical effect of Si ions on the amorphization of ZnO lattice.

Charge compensation mechanisms in favor of the incorporation of the Eu3+ ion into the ZnO host lattice

NASA Astrophysics Data System (ADS)

Baira, M.; Bekhti-Siad, A.; Hebali, K.; Bouhani-Benziane, H.; Sahnoun, M.

2018-05-01

Eu3+ doped phosphors with charge compensation are potential candidates of red emitting phosphors for lamp applications. Charge compensation improves the luminescence performance of the material. The charge compensation can most probably be achieved by three possible mechanisms: (a) two Zn2+ ions are replaced by one Eu3+ ions and one monovalent cation, 2Zn2+ →Eu3++ Li+, where Li+ is acting as a charge compensator; (b) the charge compensation is provided by a zinc vacancy (VZn) defects, 3Zn2+ → 2Eu3++ VZn, the subscript Zn denotes an ion in a normal zinc site in the lattice; (c) two Zn2+ ions are replaced by one Eu3+ ions with the presence of interstitial oxygen (Oi), 2Zn2+ → 2Eu3++ Oi. Electronic structures of the crystals corresponding to the three models are evaluated by the first-principles quantum mechanical calculations based on the density functional theory. It is found that the charge compensator defects make Eu3+ doping in ZnO energetically more favorable. They break the local symmetry around the Eu3+ ion and lead to deep states below the empty upper band, the conduction band that could facilitate intra-4f shell transitions, which can obviously improve the emission intensity of Eu3+-doped ZnO. Therefore, the effect of these defects on the host crystals electronic band states relative to the Eu3+ states is reported, since both electron transfer and electronically energy transfer processes enhance the performance of optoelectronic devices based on this material. These theoretical insights are helpful for designing rare-earth doped oxide materials with high photoluminescence (PL) performance.

Magnetism out of antisite disorder in the J =0 compound Ba2YIrO6

NASA Astrophysics Data System (ADS)

Chen, Q.; Svoboda, C.; Zheng, Q.; Sales, B. C.; Mandrus, D. G.; Zhou, H. D.; Zhou, J.-S.; McComb, D.; Randeria, M.; Trivedi, N.; Yan, J.-Q.

2017-10-01

We systematically investigate the magnetic properties and local structure of Ba2YIrO6 to demonstrate that Y and Ir lattice defects in the form of antiphase boundary or clusters of antisite disorder affect the magnetism observed in this 5 d4 compound. The experimental investigation involved comparison of the magnetic properties and atomic imaging of (1) a slow-cooled crystal, (2) a crystal quenched from 900°C after growth, and (3) a crystal grown using a faster cooling rate during growth than the slow-cooled one. Atomic-scale imaging by scanning transmission electron microscopy (STEM) shows that quenching from 900°C introduces Ir-rich antiphase boundaries in the crystals, and a faster cooling rate during crystal growth leads to clusters of Y and Ir antisite disorder. Compared to the slow-cooled crystals, Ba2YIrO6 crystals with clusters of antisite defects have a larger effective moment and a larger saturation moment, while quenched crystals with Ir-rich antiphase boundary show a slightly suppressed moment. Our DFT and model magnetic Hamiltonian calculations suggest magnetic condensation is unlikely, as the energy to be gained from superexchange is small compared to the spin-orbit gap. However, once Y is replaced by Ir in the antisite disordered region, the picture of local nonmagnetic singlets breaks down and magnetism can be induced. This is because of (a) enhanced interactions due to increased orbital overlap and (b) increased number of orbitals mediating the interactions. Our work highlights the importance of lattice defects in understanding the experimentally observed magnetism in Ba2YIrO6 and other J =0 systems.

Magnetism out of antisite disorder in the J = 0 compound Ba 2 YIrO 6

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

Chen, Qiang; Svoboda, Chris; Zheng, Qiang

Here, we systematically investigate the magnetic properties and local structure of Ba 2YIrO 6 to demonstrate that Y and Ir lattice defects in the form of antiphase boundary or clusters of antisite disorder affect the magnetism observed in this 5d 4 compound. The experimental investigation involved comparison of the magnetic properties and atomic imaging of (1) a slow-cooled crystal, (2) a crystal quenched from 900°C after growth, and (3) a crystal grown using a faster cooling rate during growth than the slow-cooled one. Atomic-scale imaging by scanning transmission electron microscopy (STEM) shows that quenching from 900°C introduces Ir-rich antiphase boundariesmore » in the crystals, and a faster cooling rate during crystal growth leads to clusters of Y and Ir antisite disorder. Compared to the slow-cooled crystals, Ba 2YIrO 6 crystals with clusters of antisite defects have a larger effective moment and a larger saturation moment, while quenched crystals with Ir-rich antiphase boundary show a slightly suppressed moment. Our DFT and model magnetic Hamiltonian calculations suggest magnetic condensation is unlikely, as the energy to be gained from superexchange is small compared to the spin-orbit gap. However, once Y is replaced by Ir in the antisite disordered region, the picture of local nonmagnetic singlets breaks down and magnetism can be induced. This is because of (a) enhanced interactions due to increased orbital overlap and (b) increased number of orbitals mediating the interactions. Our work highlights the importance of lattice defects in understanding the experimentally observed magnetism in Ba 2YIrO 6 and other J = 0 systems.« less

Magnetism out of antisite disorder in the J = 0 compound Ba 2 YIrO 6

DOE PAGES

Chen, Qiang; Svoboda, Chris; Zheng, Qiang; ...

2017-10-18

Here, we systematically investigate the magnetic properties and local structure of Ba 2YIrO 6 to demonstrate that Y and Ir lattice defects in the form of antiphase boundary or clusters of antisite disorder affect the magnetism observed in this 5d 4 compound. The experimental investigation involved comparison of the magnetic properties and atomic imaging of (1) a slow-cooled crystal, (2) a crystal quenched from 900°C after growth, and (3) a crystal grown using a faster cooling rate during growth than the slow-cooled one. Atomic-scale imaging by scanning transmission electron microscopy (STEM) shows that quenching from 900°C introduces Ir-rich antiphase boundariesmore » in the crystals, and a faster cooling rate during crystal growth leads to clusters of Y and Ir antisite disorder. Compared to the slow-cooled crystals, Ba 2YIrO 6 crystals with clusters of antisite defects have a larger effective moment and a larger saturation moment, while quenched crystals with Ir-rich antiphase boundary show a slightly suppressed moment. Our DFT and model magnetic Hamiltonian calculations suggest magnetic condensation is unlikely, as the energy to be gained from superexchange is small compared to the spin-orbit gap. However, once Y is replaced by Ir in the antisite disordered region, the picture of local nonmagnetic singlets breaks down and magnetism can be induced. This is because of (a) enhanced interactions due to increased orbital overlap and (b) increased number of orbitals mediating the interactions. Our work highlights the importance of lattice defects in understanding the experimentally observed magnetism in Ba 2YIrO 6 and other J = 0 systems.« less

Optical and morphological study of disorder in opals

NASA Astrophysics Data System (ADS)

Palacios-Lidón, E.; Juárez, B. H.; Castillo-Martínez, E.; López, C.

2005-03-01

An optical and morphological study has been carried out to understand the role of intrinsic defects in the optical properties of opal-based photonic crystals. By doping poly(methylmethacrylate) (PMMA) thin-film opals with larger polystyrene (PS) spheres, structural disorder has being generated perturbing the PMMA matrix periodicity. It is shown that this disorder dramatically affects the optical response of the system worsening its photonic properties. It has been found that the effect of doping is highly dependent not only on the concentration but also on the relative size of the dopant with reference to the matrix. Through a detailed scanning electron microscopy inspection, the sort of structural defects involved, derived from the different particle size used, has been characterized. A direct relationship between the observed optical response with the different perturbations generated in the lattice has been found. In addition, from this study it can be concluded that it is possible to grow high quality alloyed photonic crystals, exhibiting intermediate photonic properties between pure PMMA and pure PS opals by simple sphere size matching and variation of the relative concentration of both components.

Determination of atomic-scale chemical composition at semiconductor heteroepitaxial interfaces by high-resolution transmission electron microscopy.

PubMed

Wen, C; Ma, Y J

2018-03-01

The determination of atomic structures and further quantitative information such as chemical compositions at atomic scale for semiconductor defects or heteroepitaxial interfaces can provide direct evidence to understand their formation, modification, and/or effects on the properties of semiconductor films. The commonly used method, high-resolution transmission electron microscopy (HRTEM), suffers from difficulty in acquiring images that correctly show the crystal structure at atomic resolution, because of the limitation in microscope resolution or deviation from the Scherzer-defocus conditions. In this study, an image processing method, image deconvolution, was used to achieve atomic-resolution (∼1.0 Å) structure images of small lattice-mismatch (∼1.0%) AlN/6H-SiC (0001) and large lattice-mismatch (∼8.5%) AlSb/GaAs (001) heteroepitaxial interfaces using simulated HRTEM images of a conventional 300-kV field-emission-gun transmission electron microscope under non-Scherzer-defocus conditions. Then, atomic-scale chemical compositions at the interface were determined for the atomic intermixing and Lomer dislocation with an atomic step by analyzing the deconvoluted image contrast. Furthermore, the effect of dynamical scattering on contrast analysis was also evaluated for differently weighted atomic columns in the compositions. Copyright © 2018 Elsevier Ltd. All rights reserved.

Tunable artificial vortex ice in nanostructured superconductors with a frustrated kagome lattice of paired antidots

NASA Astrophysics Data System (ADS)

Xue, C.; Ge, J.-Y.; He, A.; Zharinov, V. S.; Moshchalkov, V. V.; Zhou, Y. H.; Silhanek, A. V.; Van de Vondel, J.

2018-04-01

Theoretical proposals for spin-ice analogs based on nanostructured superconductors have suggested larger flexibility for probing the effects of fluctuations and disorder than in the magnetic systems. In this paper, we unveil the particularities of a vortex ice system by direct observation of the vortex distribution in a kagome lattice of paired antidots using scanning Hall probe microscopy. The theoretically suggested vortex ice distribution, lacking long-range order, is observed at half matching field (H1/2 ). Moreover, the vortex ice state formed by the pinned vortices is still preserved at 2 H1/3 . This unexpected result is attributed to the introduction of interstitial vortices at these magnetic-field values. Although the interstitial vortices increase the number of possible vortex configurations, it is clearly shown that the vortex ice state observed at 2 H1/3 is less prone to defects than at H1/2 . In addition, the nonmonotonic variations of the vortex ice quality on the lattice spacing indicates that a highly ordered vortex ice state cannot be attained by simply reducing the lattice spacing. The optimal design to observe defect-free vortex ice is discussed based on the experimental statistics. The direct observations of a tunable vortex ice state provides new opportunities to explore the order-disorder transition in artificial ice systems.

Monte Carlo simulations of backscattering process in dislocation-containing SrTiO3 single crystal

NASA Astrophysics Data System (ADS)

Jozwik, P.; Sathish, N.; Nowicki, L.; Jagielski, J.; Turos, A.; Kovarik, L.; Arey, B.

2014-05-01

Studies of defects formation in crystals are of obvious importance in electronics, nuclear engineering and other disciplines where materials are exposed to different forms of irradiation. Rutherford Backscattering/Channeling (RBS/C) and Monte Carlo (MC) simulations are the most convenient tool for this purpose, as they allow one to determine several features of lattice defects: their type, concentration and damage accumulation kinetic. On the other hand various irradiation conditions can be efficiently modeled by ion irradiation method without leading to the radioactivity of the sample. Combination of ion irradiation with channeling experiment and MC simulations appears thus as a most versatile method in studies of radiation damage in materials. The paper presents the results on such a study performed on SrTiO3 (STO) single crystals irradiated with 320 keV Ar ions. The samples were analyzed also by using HRTEM as a complementary method which enables the measurement of geometrical parameters of crystal lattice deformation in the vicinity of dislocations. Once the parameters and their variations within the distance of several lattice constants from the dislocation core are known, they may be used in MC simulations for the quantitative determination of dislocation depth distribution profiles. The final outcome of the deconvolution procedure are cross-sections values calculated for two types of defects observed (RDA and dislocations).

Effects of Substrate and Post-Growth Treatments on the Microstructure and Properties of ZnO Thin Films Prepared by Atomic Layer Deposition

NASA Astrophysics Data System (ADS)

Haseman, Micah; Saadatkia, P.; Winarski, D. J.; Selim, F. A.; Leedy, K. D.; Tetlak, S.; Look, D. C.; Anwand, W.; Wagner, A.

2016-12-01

Aluminum-doped zinc oxide (ZnO:Al) thin films were synthesized by atomic layer deposition on silicon, quartz and sapphire substrates and characterized by x-ray diffraction (XRD), high-resolution scanning electron microscopy, optical spectroscopy, conductivity mapping, Hall effect measurements and positron annihilation spectroscopy. XRD showed that the as-grown films are of single-phase ZnO wurtzite structure and do not contain any secondary or impurity phases. The type of substrate was found to affect the orientation and degree of crystallinity of the films but had no effect on the defect structure or the transport properties of the films. High conductivity of 10-3 Ω cm, electron mobility of 20 cm2/Vs and carrier density of 1020 cm-3 were measured in most films. Thermal treatments in various atmospheres induced a large effect on the thickness, structure and electrical properties of the films. Annealing in a Zn and nitrogen environment at 400°C for 1 h led to a 16% increase in the thickness of the film; this indicates that Zn extracts oxygen atoms from the matrix and forms new layers of ZnO. On the other hand, annealing in a hydrogen atmosphere led to the emergence of an Al2O3 peak in the XRD pattern, which implies that hydrogen and Al atoms compete to occupy Zn sites in the ZnO lattice. Only ambient air annealing had an effect on film defect density and electrical properties, generating reductions in conductivity and electron mobility. Depth-resolved measurements of positron annihilation spectroscopy revealed short positron diffusion lengths and high concentrations of defects in all as-grown films. However, these defects did not diminish the electrical conductivity in the films.

Influence of the K+ ions and the superstoichiometric manganese on structure defects, magneto-transport and dielectric properties of magnetoresistive La0.7Ca0.3-xKxMn1+xO3-δ ceramic

NASA Astrophysics Data System (ADS)

Liedienov, N. A.; Pashchenko, A. V.; Pashchenko, V. P.; Prokopenko, V. K.; Tatarchuk, D. D.; Revenko, Yu. F.; Turchenko, V. A.; Burchovetskii, V. V.; Sycheva, V. Ya.; Sil'cheva, A. G.; Didenko, Yu. V.; Levchenko, G. G.

2017-09-01

The structure, its defects, nanostructural clustering and functional properties of the La0.7Ca0.3-xKxMn1+xO3-δ ceramic with x = 0-0.3 have been investigated by x-ray diffraction, thermogravimetric, SEM, resistance, magnetic, magnetoresistance and dielectric spectroscopy methods. We establish that the lattice parameter of the cubic structure increases when the Ca2+ ions are substituted with ions of K+. We show that the real perovskite structure contains different valence states of manganese MnA2 +,MnB3 + and MnB4 + in A- and B-positions, as well as vacancy type point defects, in the form of anionic V(a) and cationic V(c) vacancies. The increase in the content of the superstoichiometric manganese is connected to the nanostructured clustering process. We find that K+ and superstoichiometric manganese cause the increase in relative permittivity ɛ' and dielectric loss tangent angle tg δ. The experimental phase diagram of the magnetic state has been constructed and allows determining the composition of the magnetoresistant La0.7Ca0.3-xKxMn1+xO3-δ ceramics with set magnetotransport properties. The optimal La0.7Ca0.3-xKxMn1+xO3-δ composition showing the highest magnetoresistance effect at room temperature has been determined by comparing the functional properties of lanthanum-calcium, lanthanum-strontium and lanthanum-calcium-potassium manganites.

Evolution of the composition, structure, and piezoelectric performance of (K1-xNax)NbO3 nanorod arrays with hydrothermal reaction time

NASA Astrophysics Data System (ADS)

Jin, Wenchao; Wang, Zhao; Li, Meng; He, Yahua; Hu, Xiaokang; Li, Luying; Gao, Yihua; Hu, Yongming; Gu, Haoshuang; Wang, Xiaolin

2018-04-01

Lead-free (K,Na)NbO3 (KNN) nanorod arrays were synthesized with the assistance of a Nb: SrTiO3 single-crystal substrate through the hydrothermal process. The evolutions of the morphology, composition, and structure of the as-synthesized KNN nanorods with the increase in reaction time were investigated. The results confirmed that the increase in reaction time up to 3 h led to the increase in the length and aspect ratio of the well-aligned KNN nanorods. All samples have K-rich orthorhombic crystal structures, while the diffraction peaks shifted towards a higher degree. The peak shifts should be attributed to the increase in the Na content in the KNN lattice, which could decrease the lattice parameters owing to the small ionic radius of Na+ than that of K+. Moreover, the increase in reaction time also resulted in the suppression of oxygen vacancies on the surface of the KNN nanorods. These evolutions of the composition and crystal structure, as well as the decrease in the defect content, lead to great enhancement of the nanorod's piezoelectric response, as their d33 value was increased from 19 to 64 pm/V. These results demonstrated the significant impact of reaction time on the hydrothermal growth of high-performance lead-free KNN one-dimensional nanomaterials.

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

Stoller, Roger E; Nordlund, Kai; Melerba, L

The processes that give rise to changes in the microstructure and the physical and mechanical properties of materials exposed to energetic particles are initiated by essentially elastic collisions between atoms in what has been called an atomic displacement cascade. The formation and evolution of this primary radiation damage mechanism are described to provide an overview of how stable defects are formed by displacement cascades, as well as the nature and morphology of the defects themselves. The impact of the primary variables cascade energy and irradiation temperature are discussed, along with a range of secondary factors that can influence damage formation.Radiation-inducedmore » changes in microstructure and mechanical properties in structural materials are the result of a complex set of physical processes initiated by the collision between an energetic particle (neutron or ion) and an atom in the lattice. This primary damage event is called an atomic displacement cascade. The simplest description of a displacement cascade is to view it as a series of many billiard-ball-like elastic collisions among the atoms in the material. This chapter describes the formation and evolution of this primary radiation damage mechanism to provide an overview of how stable defects are formed by displacement cascades, as well as the nature and morphology of the defects themselves. The impact of the relevant variables such as cascade energy and irradiation temperature is discussed, and defect formation in different materials is compared.« less

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.

Highly transparent and lower resistivity of yttrium doped ZnO thin films grown on quartz glass by sol-gel method

NASA Astrophysics Data System (ADS)

Kaur, Narinder; Sharma, Sanjeev K.; Kim, Deuk Young; Singh, Narinder

2016-11-01

We prepared highly transparent yttrium-doped ZnO (YZO) thin films on quartz glass by a sol-gel method, and then annealed them at 600 °C in vacuum. All samples showed hexagonal wurtzite structure with a preferential orientation along the (002) direction. We observed the average grain size of Y: 2 at% thin film to be in the range of 15-20 nm. We observed blue shift in the optical bandgap (3.29 eV→3.32 eV) by increasing the Y concentration (0-2 at%), due to increasing the number of electrons, and replacing the di-valent (Zn2+) with tri-valent (Y3+) dopants. Replacing the higher ionic radii (Y3+) with smaller ionic radii (Zn2+) expanded the local volume of the lattice, which reduced the lattice defects, and increased the intensity ratio of NBE/DLE emission (INBE/IDLE). We also observed the lowest (172 meV) Urbach energy of Y: 2 at% thin film, and confirmed the high structural quality. Incorporation of the appropriate Y concentration (2 at%) improved the crystallinity of YZO thin films, which led to less carrier scattering and lower resistivity.

Formation of Long-Lived Color Centers for Broadband Visible Light Emission in Low-Dimensional Layered Perovskites.

PubMed

Booker, Edward P; Thomas, Tudor H; Quarti, Claudio; Stanton, Michael R; Dashwood, Cameron D; Gillett, Alexander J; Richter, Johannes M; Pearson, Andrew J; Davis, Nathaniel J L K; Sirringhaus, Henning; Price, Michael B; Greenham, Neil C; Beljonne, David; Dutton, Siân E; Deschler, Felix

2017-12-27

We investigate the origin of the broadband visible emission in layered hybrid lead-halide perovskites and its connection with structural and photophysical properties. We study ⟨001⟩ oriented thin films of hexylammonium (HA) lead iodide, (C 6 H 16 N) 2 PbI 4 , and dodecylammonium (DA) lead iodide, (C 12 H 28 N) 2 PbI 4 , by combining first-principles simulations with time-resolved photoluminescence, steady-state absorption and X-ray diffraction measurements on cooling from 300 to 4 K. Ultrafast transient absorption and photoluminescence measurements are used to track the formation and recombination of emissive states. In addition to the excitonic photoluminescence near the absorption edge, we find a red-shifted, broadband (full-width at half-maximum of about 0.4 eV), emission band below 200 K, similar to emission from ⟨110⟩ oriented bromide 2D perovskites at room temperature. The lifetime of this sub-band-gap emission exceeds that of the excitonic transition by orders of magnitude. We use X-ray diffraction measurements to study the changes in crystal lattice with temperature. We report changes in the octahedral tilt and lattice spacing in both materials, together with a phase change around 200 K in DA 2 PbI 4 . DFT simulations of the HA 2 PbI 4 crystal structure indicate that the low-energy emission is due to interstitial iodide and related Frenkel defects. Our results demonstrate that white-light emission is not limited to ⟨110⟩ oriented bromide 2D perovskites but a general property of this class of system, and highlight the importance of defect control for the formation of low-energy emissive sites, which can provide a pathway to design tailored white-light emitters.

Magnetism and Solid Solution Effects in NiAI (40% AI) Alloys

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

Liu, Chain T; Fu, Chong Long; Chisholm, Matthew F

2007-01-01

The solid solution effects of ternary additions of transition elements in intermetallic Ni-40% Al were investigated by both experimental studies and theoretical calculations. Co solute atoms when sitting at Ni sublattice sites do not affect the lattice parameter and hardening behavior of Ni-40Al. On the other hand, Fe, Mn, and Cr solutes, which are mainly on Al sublattice sites, substantially expand the lattice parameter and produce an unusual solid solution softening effect. First-principles calculations predict that these solute atoms with large unfilled d-band electrons develop large magnetic moments and effectively expand the lattice parameter when occupying Al sublattice sites. Themore » theoretical predictions were verified by both electron loss-energy spectroscopy (EELS) analyses and magnetic susceptibility measurements. The observed softening behavior can be explained quantitatively by the replacement of Ni anti-site defects (potent hardeners) by Fe, Mn, and Cr anti-site defects with smaller atom size mismatch between solute and Al atoms. This study has led to the identification of magnetic interaction as an important physical parameter affecting the solid solution hardening in intermetallic alloys containing transition elements.« less

Bandgap engineering in semiconductor alloy nanomaterials with widely tunable compositions

NASA Astrophysics Data System (ADS)

Ning, Cun-Zheng; Dou, Letian; Yang, Peidong

2017-12-01

Over the past decade, tremendous progress has been achieved in the development of nanoscale semiconductor materials with a wide range of bandgaps by alloying different individual semiconductors. These materials include traditional II-VI and III-V semiconductors and their alloys, inorganic and hybrid perovskites, and the newly emerging 2D materials. One important common feature of these materials is that their nanoscale dimensions result in a large tolerance to lattice mismatches within a monolithic structure of varying composition or between the substrate and target material, which enables us to achieve almost arbitrary control of the variation of the alloy composition. As a result, the bandgaps of these alloys can be widely tuned without the detrimental defects that are often unavoidable in bulk materials, which have a much more limited tolerance to lattice mismatches. This class of nanomaterials could have a far-reaching impact on a wide range of photonic applications, including tunable lasers, solid-state lighting, artificial photosynthesis and new solar cells.

Highly Compact Circulators in Square-Lattice Photonic Crystal Waveguides

PubMed Central

Jin, Xin; Ouyang, Zhengbiao; Wang, Qiong; Lin, Mi; Wen, Guohua; Wang, Jingjing

2014-01-01

We propose, demonstrate and investigate highly compact circulators with ultra-low insertion loss in square-lattice- square-rod-photonic-crystal waveguides. Only a single magneto- optical square rod is required to be inserted into the cross center of waveguides, making the structure very compact and ultra efficient. The square rods around the center defect rod are replaced by several right-angled-triangle rods, reducing the insertion loss further and promoting the isolations as well. By choosing a linear-dispersion region and considering the mode patterns in the square magneto-optical rod, the operating mechanism of the circulator is analyzed. By applying the finite-element method together with the Nelder-Mead optimization method, an extremely low insertion loss of 0.02 dB for the transmitted wave and ultra high isolation of 46 dB∼48 dB for the isolated port are obtained. The idea presented can be applied to build circulators in different wavebands, e.g., microwave or Tera-Hertz. PMID:25415417

Microscopic evidence for magnetic ordering in NdCu3Ru4O12 : 63,65Cu nuclear quadrupole resonance study

NASA Astrophysics Data System (ADS)

Yogi, M.; Niki, H.; Hedo, M.; Komesu, S.; Nakama, T.

2018-05-01

We have conducted 63,65Cu nuclear quadrupole resonance (NQR) measurements on A-site ordered perovskite compounds LaCu3Ru4O12 and NdCu3Ru4O12 to investigate their ground state and spin fluctuations. While there is only one Cu site in the crystal structure, multiple NQR resonance lines were observed. This is presumed to be due to the presence of slight distortion and lattice defects in the samples. The nuclear spin-lattice relaxation rate divided by temperature, 1 /T1 T , for LaCu3Ru4O12 showed almost constant value indicating the Fermi-liquid state. A remarkable increase in 1 /T1 T due to spin fluctuations was observed in NdCu3Ru4O12 . Furthermore, an evident magnetic phase transition at TM = 0.6 K was revealed from the distinct peak of 1 /T1 T and the broadening of the NQR spectrum.

Highly compact circulators in square-lattice photonic crystal waveguides.

PubMed

Jin, Xin; Ouyang, Zhengbiao; Wang, Qiong; Lin, Mi; Wen, Guohua; Wang, Jingjing

2014-01-01

We propose, demonstrate and investigate highly compact circulators with ultra-low insertion loss in square-lattice- square-rod-photonic-crystal waveguides. Only a single magneto- optical square rod is required to be inserted into the cross center of waveguides, making the structure very compact and ultra efficient. The square rods around the center defect rod are replaced by several right-angled-triangle rods, reducing the insertion loss further and promoting the isolations as well. By choosing a linear-dispersion region and considering the mode patterns in the square magneto-optical rod, the operating mechanism of the circulator is analyzed. By applying the finite-element method together with the Nelder-Mead optimization method, an extremely low insertion loss of 0.02 dB for the transmitted wave and ultra high isolation of 46 dB∼48 dB for the isolated port are obtained. The idea presented can be applied to build circulators in different wavebands, e.g., microwave or Tera-Hertz.

Structural properties of H-implanted InP crystals

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

Bocchi, C.; Franzosi, P.; Lazzarini, L.

1993-07-01

H has been implanted in InP crystals at the energy E [equals] 100 keV and at different doses ranging from [sigma] [equals] 1 x 10[sup 13] to [sigma] [equals] 5 x 10[sup 16] cm[sup [minus]2]. The depth dependence of the elastic lattice strain has been investigated by high resolution X-ray diffractometry. The implantation produces a lattice dilation. The strain increases with increasing depth, reaches the maximum at about 0.75 [mu]m, and then decreases rapidly; moreover the maximum strain is proportional to the dose. No extended crystal defects have been detected by transmission electron microscopy up to [sigma] <1 x 10[supmore » 16] cm[sup [minus]2] a buried amorphous layer 28 nm in thickness has been observed at the same depth where the strain is maximum. The thickness of the amorphous layer increases by further increasing the dose and reaches a value of about 0.18 [mu]m for [sigma] [equals] 5 x 10[sup 16] cm[sup [minus]2].« less

Bio-inspired colorimetric film based on hygroscopic coloration of longhorn beetles (Tmesisternus isabellae)

PubMed Central

Seo, Han-bok; Lee, Seung-Yop

2017-01-01

Structure-dependent colour is caused by the interaction of light with photonic crystal structures rather than pigments. The elytra of longhorn beetles Tmesisternus isabellae appear to be iridescent green in a dry state and turn to red when exposed to humidity. Based on the hygroscopic colouration of the longhorn beetle, we have developed centimeter-scale colorimetric opal films using a novel self-assembly method. The micro-channel assisted assembly technique adopts both natural evaporation and rotational forced drying, enhancing the surface binding of silica particles and the packing density by reducing the lattice constant and structural defects. The fabricated large-scale photonic film changes its structural colour from green to red when exposed to water vapour, similarly to the colorimetric feature of the longhorn beetle. The humidity-dependent colour change of the opal film is shown to be reversible and durable over five-hundred cycles of wetting and drying. PMID:28322307

Bio-inspired colorimetric film based on hygroscopic coloration of longhorn beetles (Tmesisternus isabellae)

NASA Astrophysics Data System (ADS)

Seo, Han-Bok; Lee, Seung-Yop

2017-03-01

Structure-dependent colour is caused by the interaction of light with photonic crystal structures rather than pigments. The elytra of longhorn beetles Tmesisternus isabellae appear to be iridescent green in a dry state and turn to red when exposed to humidity. Based on the hygroscopic colouration of the longhorn beetle, we have developed centimeter-scale colorimetric opal films using a novel self-assembly method. The micro-channel assisted assembly technique adopts both natural evaporation and rotational forced drying, enhancing the surface binding of silica particles and the packing density by reducing the lattice constant and structural defects. The fabricated large-scale photonic film changes its structural colour from green to red when exposed to water vapour, similarly to the colorimetric feature of the longhorn beetle. The humidity-dependent colour change of the opal film is shown to be reversible and durable over five-hundred cycles of wetting and drying.

Crystal structure of laser-induced subsurface modifications in Si

NASA Astrophysics Data System (ADS)

Verburg, P. C.; Smillie, L. A.; Römer, G. R. B. E.; Haberl, B.; Bradby, J. E.; Williams, J. S.; Huis in't Veld, A. J.

2015-08-01

Laser-induced subsurface modification of dielectric materials is a well-known technology. Applications include the production of optical components and selective etching. In addition to dielectric materials, the subsurface modification technology can be applied to silicon, by employing near to mid-infrared radiation. An application of subsurface modifications in silicon is laser-induced subsurface separation, which is a method to separate wafers into individual dies. Other applications for which proofs of concept exist are the formation of waveguides and resistivity tuning. However, limited knowledge is available about the crystal structure of subsurface modifications in silicon. In this work, we investigate the geometry and crystal structure of laser-induced subsurface modifications in monocrystalline silicon wafers. In addition to the generation of lattice defects, we found that transformations to amorphous silicon and Si -iii/Si -xii occur as a result of the laser irradiation.

Effects of electronic and lattice polarization on the band structure of delafossite transparent conductive oxides.

PubMed

Vidal, Julien; Trani, Fabio; Bruneval, Fabien; Marques, Miguel A L; Botti, Silvana

2010-04-02

We use hybrid functionals and restricted self-consistent GW, state-of-the-art theoretical approaches for quasiparticle band structures, to study the electronic states of delafossite Cu(Al,In)O2, the first p-type and bipolar transparent conductive oxides. We show that a self-consistent GW approximation gives remarkably wider band gaps than all the other approaches used so far. Accounting for polaronic effects in the GW scheme we recover a very nice agreement with experiments. Furthermore, the modifications with respect to the Kohn-Sham bands are strongly k dependent, which makes questionable the common practice of using a scissor operator. Finally, our results support the view that the low energy structures found in optical experiments, and initially attributed to an indirect transition, are due to intrinsic defects in the samples.

An analysis of the effect of defect structures on catalytic surfaces by the boundary element technique

NASA Astrophysics Data System (ADS)

Peirce, Anthony P.; Rabitz, Herschel

1988-08-01

The boundary element (BE) technique is used to analyze the effect of defects on one-dimensional chemically active surfaces. The standard BE algorithm for diffusion is modified to include the effects of bulk desorption by making use of an asymptotic expansion technique to evaluate influences near boundaries and defect sites. An explicit time evolution scheme is proposed to treat the non-linear equations associated with defect sites. The proposed BE algorithm is shown to provide an efficient and convergent algorithm for modelling localized non-linear behavior. Since it exploits the actual Green's function of the linear diffusion-desorption process that takes place on the surface, the BE algorithm is extremely stable. The BE algorithm is applied to a number of interesting physical problems in which non-linear reactions occur at localized defects. The Lotka-Volterra system is considered in which the source, sink and predator-prey interaction terms are distributed at different defect sites in the domain and in which the defects are coupled by diffusion. This example provides a stringent test of the stability of the numerical algorithm. Marginal stability oscillations are analyzed for the Prigogine-Lefever reaction that occurs on a lattice of defects. Dissipative effects are observed for large perturbations to the marginal stability state, and rapid spatial reorganization of uniformly distributed initial perturbations is seen to take place. In another series of examples the effect of defect locations on the balance between desorptive processes on chemically active surfaces is considered. The effect of dynamic pulsing at various time-scales is considered for a one species reactive trapping model. Similar competitive behavior between neighboring defects previously observed for static adsorption levels is shown to persist for dynamic loading of the surface. The analysis of a more complex three species reaction process also provides evidence of competitive behavior between neighboring defect sites. The proposed BE algorithm is shown to provide a useful technique for analyzing the effect of defect sites on chemically active surfaces.

Lattice defects of ZnO and hybrids with GO: Characterization, EPR and optoelectronic properties

NASA Astrophysics Data System (ADS)

Ahmed, Gulzar; Hanif, Muddasir; Mahmood, Khalid; Yao, Rihui; Ning, Honglong; jiao, Dongling; Wu, Mingmei; Khan, Javid; Liu, Zhongwu

2018-02-01

We have prepared and combined ZnO nanoparticles (ZnO-NPs) with different graphene oxide (GO) contents (10%, 20% and 30%) via microwave processing. The procedure provided well-dispersed ZnO-NPs between and onto the rGO layers (GZCs). The annealing temperature and graphene oxide contents affected the UV-Vis absorption, PL emission, defect-states of the ZnO, EPR signals, photo-electrochemical response and charge transfer properties. The HRTEM microscopy images of the GZCs showed interpenetrating structures and clearly visible vacancy defects. The results indicated that the defect sites (Zn interstitials, oxygen vacancy, ionized zinc vacancy and oxygen interstitials) significantly decreased after hybridization with GO. The photo-conversion efficiency of the GZC-10% (η = 13.1 x 10-3%), is 13 times higher than the ZnO-NPs (η = 1.02 x 10-3%) illustrating higher exciton production and separation efficiency of the GZCs under photo-excitation. The GZC-10% has lower (8-15 Ω) charge transfer resistance (Rct) compared to all the GZCs under same experimental conditions, therefore an important reason of better performance of the GZC 10%. The EPR spectra showed presence of radicals in all the samples with GZC 10% most intense signal among the different GZCs.

Programming Self-Assembly of DNA Origami Honeycomb Two-Dimensional Lattices and Plasmonic Metamaterials.

PubMed

Wang, Pengfei; Gaitanaros, Stavros; Lee, Seungwoo; Bathe, Mark; Shih, William M; Ke, Yonggang

2016-06-22

Scaffolded DNA origami has proven to be a versatile method for generating functional nanostructures with prescribed sub-100 nm shapes. Programming DNA-origami tiles to form large-scale 2D lattices that span hundreds of nanometers to the micrometer scale could provide an enabling platform for diverse applications ranging from metamaterials to surface-based biophysical assays. Toward this end, here we design a family of hexagonal DNA-origami tiles using computer-aided design and demonstrate successful self-assembly of micrometer-scale 2D honeycomb lattices and tubes by controlling their geometric and mechanical properties including their interconnecting strands. Our results offer insight into programmed self-assembly of low-defect supra-molecular DNA-origami 2D lattices and tubes. In addition, we demonstrate that these DNA-origami hexagon tiles and honeycomb lattices are versatile platforms for assembling optical metamaterials via programmable spatial arrangement of gold nanoparticles (AuNPs) into cluster and superlattice geometries.

Growth and analysis of micro and nano CdTe arrays for solar cell applications

NASA Astrophysics Data System (ADS)

Aguirre, Brandon Adrian

CdTe is an excellent material for infrared detectors and photovoltaic applications. The efficiency of CdTe/CdS solar cells has increased very rapidly in the last 3 years to ˜20% but is still below the maximum theoretical value of 30%. Although the short-circuit current density is close to its maximum of 30 mA/cm2, the open circuit voltage has potential to be increased further to over 1 Volt. The main limitation that prevents further increase in the open-circuit voltage and therefore efficiency is the high defect density in the CdTe absorber layer. Reducing the defect density will increase the open-circuit voltage above 1 V through an increase in the carrier lifetime and concentration to tau >10 ns and p > 10 16 cm-3, respectively. However, the large lattice mismatch (10%) between CdTe and CdS and the polycrystalline nature of the CdTe film are the fundamental reasons for the high defect density and pose a difficult challenge to solve. In this work, a method to physically and electrically isolate the different kinds of defects at the nanoscale and understand their effect on the electrical performance of CdTe is presented. A SiO2 template with arrays of window openings was deposited between the CdTe and CdS to achieve selective-area growth of the CdTe via close-space sublimation. The diameter of the window openings was varied from the micro to the nanoscale to study the effect of size on nucleation, grain growth, and defect density. The resulting structures enabled the possibility to electrically isolate and individually probe micrometer and nanoscale sized CdTe/CdS cells. Electron back-scattered diffraction was used to observe grain orientation and defects in the miniature cells. Scanning and transmission electron microscopy was used to study the morphology, grain boundaries, grain orientation, defect structure, and strain in the layers. Finally, conducting atomic force microscopy was used to study the current-voltage characteristics of the solar cells. An important part of this work was the ability to directly correlate the one-to-one relationship between the electrical performance and defect structure of individual nanoscale cells. This method is general and can be applied to other material systems to study the electrical-microstructure relationship on a one-to-one basis with nanoscale resolution.

Direct observation of antisite defects in LiCoPO4 cathode materials by annular dark- and bright-field electron microscopy.

PubMed

Truong, Quang Duc; Devaraju, Murukanahally Kempaiah; Tomai, Takaaki; Honma, Itaru

2013-10-23

LiCoPO4 cathode materials have been synthesized by a sol-gel route. X-ray diffraction analysis confirmed that LiCoPO4 was well-crystallized in an orthorhombic structure in the Pmna space group. From the high-resolution transmission electron microscopy (HR-TEM) image, the lattice fringes of {001} and {100} are well-resolved. The HR-TEM image and selected area electron diffraction pattern reveal the highly crystalline nature of LiCoPO4 having an ordered olivine structure. The atom-by-atom structure of LiCoPO4 olivine has been observed, for the first time, using high-angle annular dark-field (HAADF) and annual bright-field scanning transmission electron microscopy. We observed the bright contrast in Li columns in the HAADF images and strong contrast in the ABF images, directly indicating the antisite exchange defects in which Co atoms partly occupy the Li sites. The LiCoPO4 cathode materials delivered an initial discharge capacity of 117 mAh/g at a C/10 rate with moderate cyclic performance. The discharge profile of LiCoPO4 shows a plateau at 4.75 V, revealing its importance as a potentially high-voltage cathode. The direct visualization of atom-by-atom structure in this work represents important information for the understanding of the structure of the active cathode materials for Li-ion batteries.

Noble Gas Signatures in Snow: a New Experimental Investigation.

NASA Astrophysics Data System (ADS)

Amalberti, J.; Hall, C. M.; Castro, C.

2016-12-01

Dissolved noble gases in groundwater (He, Ne, Ar, Kr, and Xe) have been widely used to improve our knowledge of surface and groundwater dynamics. However, a recent rainwater study [1] recorded noble gas concentration anomalies originating from conditions at high altitude. Potential anomaly sources might include fog, orographic rain, synoptic rain and snow, depending on the region considered. Here, we outline a methodology for measuring noble gases in freshly collected snow samples. Their fine-grained nature leads to significant experimental challenges. Overall, our results (Fig. 1) show that snow has elevated He concentrations with depleted concentrations of all other noble gases. Similar results have been recorded in ice [2, 3]. In addition, our results show relatively homogeneous (< 14%) He and Ne concentrations while Ar, Kr and Xe display large concentration variability (> 80%). These observations led us to investigate the structure of snow and potential host-sites (available empty space) within the crystal structure. Noble gases are chemically inert and do not form bonds that could affect the ice crystal structure. Therefore, host-sites control the solubility of each noble gas. Our results show that He and Ne, which are known to have small atomic radii, are likely dissolved into the ice/snow crystal lattice, while heavy noble gas (Ar, Kr and Xe) are likely accommodated into defects. Consequently, smaller variability recorded in light noble gases, may result from He and Ne being hosted within the crystal lattice, whereas heavy noble gases rely on the presence of defects, which may randomly appear within the structure during snow formation. These new results can be used to better constrain the source of ground ice [3], groundwater systems and to investigate the structural transition mechanisms from snow to firn and ice. Figure 1: Noble gas concentrations (C) in snow (filled circles symbols) and ice (half-filled square symbols) normalized to air saturated water (ASW). [1] Warrier, et al., (2013), Geophys. Res. Lett., 40, 3248-3252. [2] Malone et al., (2010), EPSL, 289, 112-122. [3] Utting et a., (2016), Quat. Res., 85, 117-184.

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.

Defect Dynamics in Artificial Colloidal Ice: Real-Time Observation, Manipulation, and Logic Gate.

PubMed

Loehr, Johannes; Ortiz-Ambriz, Antonio; Tierno, Pietro

2016-10-14

We study the defect dynamics in a colloidal spin ice system realized by filling a square lattice of topographic double well islands with repulsively interacting magnetic colloids. We focus on the contraction of defects in the ground state, and contraction or expansion in a metastable biased state. Combining real-time experiments with simulations, we prove that these defects behave like emergent topological monopoles obeying a Coulomb law with an additional line tension. We further show how to realize a completely resettable "nor" gate, which provides guidelines for fabrication of nanoscale logic devices based on the motion of topological magnetic monopoles.

Predictive modeling of synergistic effects in nanoscale ion track formation

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

Zarkadoula, Eva; Pakarinen, Olli H.; Xue, Haizhou

Molecular dynamics techniques and the inelastic thermal spike model are used to study the coupled effects of inelastic energy loss due to 21 MeV Ni ion irradiation and pre-existing defects in SrTiO 3. We determine the dependence on pre-existing defect concentration of nanoscale track formation occurring from the synergy between the inelastic energy loss and the pre-existing atomic defects. We show that the nanoscale ion tracks’ size can be controlled by the concentration of pre-existing disorder. This work identifies a major gap in fundamental understanding concerning the role played by defects in electronic energy dissipation and electron–lattice coupling.

Predictive modeling of synergistic effects in nanoscale ion track formation

DOE PAGES

Zarkadoula, Eva; Pakarinen, Olli H.; Xue, Haizhou; ...

2015-08-05

Molecular dynamics techniques and the inelastic thermal spike model are used to study the coupled effects of inelastic energy loss due to 21 MeV Ni ion irradiation and pre-existing defects in SrTiO 3. We determine the dependence on pre-existing defect concentration of nanoscale track formation occurring from the synergy between the inelastic energy loss and the pre-existing atomic defects. We show that the nanoscale ion tracks’ size can be controlled by the concentration of pre-existing disorder. This work identifies a major gap in fundamental understanding concerning the role played by defects in electronic energy dissipation and electron–lattice coupling.

Bending and breaking of stripes in a charge ordered manganite.

PubMed

Savitzky, Benjamin H; El Baggari, Ismail; Admasu, Alemayehu S; Kim, Jaewook; Cheong, Sang-Wook; Hovden, Robert; Kourkoutis, Lena F

2017-12-01

In charge-ordered phases, broken translational symmetry emerges from couplings between charge, spin, lattice, or orbital degrees of freedom, giving rise to remarkable phenomena such as colossal magnetoresistance and metal-insulator transitions. The role of the lattice in charge-ordered states remains particularly enigmatic, soliciting characterization of the microscopic lattice behavior. Here we directly map picometer scale periodic lattice displacements at individual atomic columns in the room temperature charge-ordered manganite Bi 0.35 Sr 0.18 Ca 0.47 MnO 3 using aberration-corrected scanning transmission electron microscopy. We measure transverse, displacive lattice modulations of the cations, distinct from existing manganite charge-order models. We reveal locally unidirectional striped domains as small as ~5 nm, despite apparent bidirectionality over larger length scales. Further, we observe a direct link between disorder in one lattice modulation, in the form of dislocations and shear deformations, and nascent order in the perpendicular modulation. By examining the defects and symmetries of periodic lattice displacements near the charge ordering phase transition, we directly visualize the local competition underpinning spatial heterogeneity in a complex oxide.

Nonequilibrium Steady State Generated by a Moving Defect: The Supersonic Threshold

NASA Astrophysics Data System (ADS)

Bastianello, Alvise; De Luca, Andrea

2018-02-01

We consider the dynamics of a system of free fermions on a 1D lattice in the presence of a defect moving at constant velocity. The defect has the form of a localized time-dependent variation of the chemical potential and induces at long times a nonequilibrium steady state (NESS), which spreads around the defect. We present a general formulation that allows recasting the time-dependent protocol in a scattering problem on a static potential. We obtain a complete characterization of the NESS. In particular, we show a strong dependence on the defect velocity and the existence of a sharp threshold when such velocity exceeds the speed of sound. Beyond this value, the NESS is not produced and, remarkably, the defect travels without significantly perturbing the system. We present an exact solution for a δ -like defect traveling with an arbitrary velocity and we develop a semiclassical approximation that provides accurate results for smooth defects.

Effects of substitutional Li on the ferromagnetic response of Li co-doped ZnO:Co nanoparticles.

PubMed

Awan, Saif Ullah; Hasanain, S K; Bertino, Massimo F; Jaffari, G Hassnain

2013-04-17

Li co-doped ZnO:Co (Zn0.96-yCo0.04LiyO , y ≤ 0.1) nanoparticles were synthesized by the sol-gel technique and the correlation between the structural, electronic and magnetic properties was investigated. All the samples show a single phase hexagonal (wurtzite) ZnO structure and no secondary phases were detected. Variational trends in lattice parameters suggest the incorporation of Li in the ZnO:Co system in both substitutional and interstitial sites. Detailed electronic studies have been performed by high-resolution x-ray photoelectron spectroscopy (XPS) to determine the states of Zn, O, Co and Li. It was determined that Co substitutes at Zn sites (CoZn) while the O vacancy and Zn defects did not show much variation with increasing Li concentration. Deconvolution of the Li XPS peak showed a clear non-monotonic trend in the variation of the substitutional Li (LiZn) and interstitial Li (Lii) defects with increasing Li concentration in the particles. The magnetization study of the samples showed that the variation of the moment closely followed the trend of variation of the LiZn defects. The data are interpreted in terms of substitutional Li acting as a hole dopant and optimizing the conditions for ferromagnetism in Co-doped ZnO. Interstitial Li is not seen to be playing this role.

Phase stabilization in transparent Lu2O3:Eu ceramics by lattice expansion

NASA Astrophysics Data System (ADS)

Seeley, Z. M.; Dai, Z. R.; Kuntz, J. D.; Cherepy, N. J.; Payne, S. A.

2012-11-01

Gadolinium lutetium oxide transparent ceramics doped with europium (Gd,Lu)2O3:Eu were fabricated via vacuum sintering and hot isostatic pressing (HIP). Nano-scale starting powder with the composition GdxLu1.9-xEu0.1O3 (x = 0, 0.3, 0.6, 0.9, 1.0, and 1.1) were uniaxially pressed and sintered under high vacuum at 1625 °C to obtain ˜97% dense structures with closed porosity. Sintered compacts were then subjected to 200 MPa argon gas at temperatures between 1750 and 1900 °C to reach full density. It was observed that a small portion of the Eu3+ ions were exsolved from the Lu2O3 cubic crystal lattice and concentrated at the grain boundaries, where they precipitated into a secondary monoclinic phase creating optical scattering defects. Addition of Gd3+ ions into the Lu2O3 cubic lattice formed the solid solution (Gd,Lu)2O3:Eu and stretched the lattice parameter allowing the larger Eu3+ ions to stay in solid solution, reducing the secondary phase and improving the transparency of the ceramics. Excess gadolinium, however, resulted in a complete phase transformation to monoclinic at pressures and temperatures sufficient for densification. Light yield performance was measured and all samples show equal amounts of the characteristic Eu3+ luminescence, indicating gadolinium addition had no adverse effect. This material has potential to improve the performance of high energy radiography devices.

Molecular mechanism of melting of a helical polymer crystal: Role of conformational order, packing and mobility of polymers

NASA Astrophysics Data System (ADS)

Cheerla, Ramesh; Krishnan, Marimuthu

2018-03-01

The molecular mechanism of melting of a superheated helical polymer crystal has been investigated using isothermal-isobaric molecular dynamics simulation that allows anisotropic deformation of the crystal lattice. A detailed microscopic analysis of the onset and progression of melting and accompanying changes in the polymer conformational order, translational, and orientation order of the solid along the melting pathway is presented. Upon gradual heating from room temperature to beyond the melting point at ambient pressure, the crystal exhibits signatures of premelting well below the solid-to-liquid melting transition at the melting point. The melting transition is manifested by abrupt changes in the crystal volume, lattice energy, polymer conformation, and dynamical properties. In the premelting stage, the crystal lattice structure and backbone orientation of the polymer chains are retained but with the onset of weakening of long-range helical order and interchain packing of polymers perpendicular to the fibre axis of the crystal. The premelting also marks the onset of conformational defects and anisotropic solid-state diffusion of polymers along the fibre axis. The present study underscores the importance of the interplay between intermolecular packing, interactions, and conformational dynamics at the atomic level in determining the macroscopic melting behavior of polymer crystals.

Quasiparticle interference in ZrSiS: Strongly band-selective scattering depending on impurity lattice site

NASA Astrophysics Data System (ADS)

Butler, Christopher J.; Wu, Yu-Mi; Hsing, Cheng-Rong; Tseng, Yi; Sankar, Raman; Wei, Ching-Ming; Chou, Fang-Cheng; Lin, Minn-Tsong

2017-11-01

Scanning tunneling microscopy visualizations of quasiparticle interference (QPI) enable powerful insights into the k -space properties of superconducting, topological, Rashba, and other exotic electronic phases, but their reliance on impurities acting as scattering centers is rarely scrutinized. Here, we investigate QPI at the vacuum-cleaved (001) surface of the Dirac semimetal ZrSiS. We find that interference patterns around impurities located on the Zr and S lattice sites appear very different, and can be ascribed to selective scattering of different subsets of the predominantly Zr 4 d -derived band structure, namely, the m =0 and ±1 components. We show that the selectivity of scattering channels requires an explanation beyond the different bands' orbital characteristics and their respective charge density distributions over Zr and S lattice sites. Importantly, this result shows that the usual assumption of generic scattering centers allowing observations of quasiparticle interference to shed light indiscriminately and isotropically upon the q space of scattering events does not hold, and that the scope and interpretation of QPI observations can therefore be be strongly contingent on the material defect chemistry. This finding promises to spur new investigations into the quasiparticle scattering process itself, to inform future interpretations of quasiparticle interference observations, and ultimately to aid the understanding and engineering of quantum electronic transport properties.

High-pressure torsion for new hydrogen storage materials.

PubMed

Edalati, Kaveh; Akiba, Etsuo; Horita, Zenji

2018-01-01

High-pressure torsion (HPT) is widely used as a severe plastic deformation technique to create ultrafine-grained structures with promising mechanical and functional properties. Since 2007, the method has been employed to enhance the hydrogenation kinetics in different Mg-based hydrogen storage materials. Recent studies showed that the method is effective not only for increasing the hydrogenation kinetics but also for improving the hydrogenation activity, for enhancing the air resistivity and more importantly for synthesizing new nanostructured hydrogen storage materials with high densities of lattice defects. This manuscript reviews some major findings on the impact of HPT process on the hydrogen storage performance of different titanium-based and magnesium-based materials.

General theories and features of interfacial thermal transport

NASA Astrophysics Data System (ADS)

Zhou, Hangbo; Zhang, Gang

2018-03-01

A clear understanding and proper control of interfacial thermal transport is important in nanoscale device. In this review, we first discuss the theoretical methods to handle the interfacial thermal transport problem, such as the macroscopic model, molecular dynamics, lattice dynamics and modern quantum transport theories. Then we discuss various effects that can significantly affect the interfacial thermal transport, such as the formation of chemical bonds at interface, defects and interface roughness, strain and substrates, atomic species and mass ratios, structural orientations. Then importantly, we analyze the role of inelastic scatterings at the interface, and discuss its application in thermal rectifications. Finally, the challenges and promising directions are discussed.

A Wsbnd Ne interatomic potential for simulation of neon implantation in tungsten

NASA Astrophysics Data System (ADS)

Backman, Marie; Juslin, Niklas; Huang, Guiyang; Wirth, Brian D.

2016-08-01

An interatomic pair potential for Wsbnd Ne is developed for atomistic molecular dynamics simulations of neon implantation in tungsten. The new potential predicts point defect energies and binding energies of small clusters that are in good agreement with electronic structure calculations. Molecular dynamics simulations of small neon clusters in tungsten show that trap mutation, in which an interstitial neon cluster displaces a tungsten atom from its lattice site, occurs for clusters of three or more neon atoms. However, near a free surface, trap mutation can occur at smaller sizes, including even a single neon interstitial in close proximity to a (100) or (110) surface.

The role of stoichiometric vacancy periodicity in pressure-induced amorphization of the Ga{sub 2}SeTe{sub 2} semiconductor alloy

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

Abdul-Jabbar, N. M.; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720; Kalkan, B.

2014-08-04

We observe that pressure-induced amorphization of Ga{sub 2}SeTe{sub 2} (a III-VI semiconductor) is directly influenced by the periodicity of its intrinsic defect structures. Specimens with periodic and semi-periodic two-dimensional vacancy structures become amorphous around 10–11 GPa in contrast to those with aperiodic structures, which amorphize around 7–8 GPa. The result is an instance of altering material phase-change properties via rearrangement of stoichiometric vacancies as opposed to adjusting their concentrations. Based on our experimental findings, we posit that periodic two-dimensional vacancy structures in Ga{sub 2}SeTe{sub 2} provide an energetically preferred crystal lattice that is less prone to collapse under applied pressure. This ismore » corroborated through first-principles electronic structure calculations, which demonstrate that the energy stability of III-VI structures under hydrostatic pressure is highly dependent on the configuration of intrinsic vacancies.« less

Discrete breathers in an electric lattice with an impurity: Birth, interaction, and death

NASA Astrophysics Data System (ADS)

Gómez-Rojas, A.; Halevi, P.

2018-02-01

We have simulated aspects of intrinsic localized modes or discrete breathers in a modulated lumped transmission line with nonlinear varactors and a defect unit cell. As the inductance or capacitance of this cell is increased, a transition from instability to stability takes place. Namely, there exist threshold values of the inductance or capacitance of a lattice impurity for a breather to be able to attach to. A resistive defect can also anchor a breather. Moreover, by either gradually lowering all the source resistances, or else increasing the modulation frequency, multiple secondary ILMs can be spontaneously generated at host sites (with only a single inductive or capacitive defect). Further, if two impurities are subcritically spaced (the separation increasing with the amplitude of the modulation voltage), a breather can pop up midway, with no breathers at the impurity sites themselves. Finally, an ILM can pull closer its neighbors on both sides, only to perish once these ILMs have gotten sufficiently close. To our knowledge, these effects have not been reported for any discrete nonlinear system.