Stillinger-Weber potential for the Cd-Te system developed by Wang, Stroud and Markworth (1989) v001

Ellad B. Tadmor; Z. Q. Wang; D. Stroud; A. J. Markworth

doi:10.25950/b4a5ed95

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SW_WangStroudMarkworth_1989_CdTe__MO_786496821446_001

Interatomic potential for Cadmium (Cd), Tellurium (Te).
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Title A single sentence description.	Stillinger-Weber potential for the Cd-Te system developed by Wang, Stroud and Markworth (1989) v001
Description A short description of the Model describing its key features including for example: type of model (pair potential, 3-body potential, EAM, etc.), modeled species (Ac, Ag, ..., Zr), intended purpose, origin, and so on.	Stillinger-Weber (SW) potential for the Cd-Te system developed by Wang, Stroud and Markworth (1989). This model corresponds to CdTe.sw distributed with the LAMMPS package. Note however that the parameter file format is different.
Species The supported atomic species.	Cd, Te
Disclaimer A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.	None
Content Origin	LAMMPS package 22-Sep-2017

Contributor	Ellad B. Tadmor
Maintainer	Ellad B. Tadmor
Implementer	Ellad B. Tadmor
Developer	Z. Q. Wang D. Stroud A. J. Markworth
Published on KIM	2021
How to Cite	This Model originally published in [1] is archived in OpenKIM [2-5]. [1] Wang ZQ, Stroud D, Markworth AJ. Monte Carlo study of the liquid CdTe surface. Phys Rev B. 1989;40(5):3129–32. doi:10.1103/PhysRevB.40.3129 — (Primary Source) A primary source is a reference directly related to the item documenting its development, as opposed to other sources that are provided as background information. [2] Tadmor EB, Wang ZQ, Stroud D, Markworth AJ. Stillinger-Weber potential for the Cd-Te system developed by Wang, Stroud and Markworth (1989) v001. OpenKIM; 2021. doi:10.25950/b4a5ed95 [3] Wen M, Afshar Y, Stillinger FH, Weber TA. Stillinger-Weber (SW) Model Driver v005. OpenKIM; 2021. doi:10.25950/934dca3e [4] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6 [5] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a Click here to download the above citation in BibTeX format.
Citations This panel presents information regarding the papers that have cited the interatomic potential (IP) whose page you are on. The OpenKIM machine learning based Deep Citation framework is used to determine whether the citing article actually used the IP in computations (denoted by "USED") or only provides it as a background citation (denoted by "NOT USED"). For more details on Deep Citation and how to work with this panel, click the documentation link at the top of the panel. The word cloud to the right is generated from the abstracts of IP principle source(s) (given below in "How to Cite") and the citing articles that were determined to have used the IP in order to provide users with a quick sense of the types of physical phenomena to which this IP is applied. The bar chart shows the number of articles that cited the IP per year. Each bar is divided into green (articles that USED the IP) and blue (articles that did NOT USE the IP). Users are encouraged to correct Deep Citation errors in determination by clicking the speech icon next to a citing article and providing updated information. This will be integrated into the next Deep Citation learning cycle, which occurs on a regular basis. OpenKIM acknowledges the support of the Allen Institute for AI through the Semantic Scholar project for providing citation information and full text of articles when available, which are used to train the Deep Citation ML algorithm.	This panel provides information on past usage of this interatomic potential (IP) powered by the OpenKIM Deep Citation framework. The word cloud indicates typical applications of the potential. The bar chart shows citations per year of this IP (bars are divided into articles that used the IP (green) and those that did not (blue)). The complete list of articles that cited this IP is provided below along with the Deep Citation determination on usage. See the Deep Citation documentation for more information. 53 Citations (28 used) Show Model Used Show All Help us to determine which of the papers that cite this potential actually used it to perform calculations. If you know, click the . M. A. M. Munshi, S. Majumder, M. Motalab, and S. Saha, “Insights into the mechanical properties and fracture mechanism of Cadmium Telluride nanowire,” Materials Research Express. 2019. link Times cited: 19 Abstract: Semiconducting nanowires (NWs), key building blocks in nanot… read more Abstract: Semiconducting nanowires (NWs), key building blocks in nanotechnology with many potential applications, are stirring the attention of the scientific world because of their many unique properties. Cadmium telluride (CdTe) single crystal nanowires, with Zinc Blende (ZB) crystal configuration, have become the focus of interest nowadays due to its promising application in Opto-electro-mechanical nanodevices. However, due to the lack of complete insight into their mechanical deformation, it is necessary to thoroughly study the CdTe nanowires. In this study, molecular dynamics simulations have been used to investigate the mechanical behavior of CdTe nanowires (NWs) by varying size, temperature, crystal orientation, and strain rate under tension and compression. Results show that the fracture strength of the [111]-oriented CdTe NWs is always higher than that of the [110]-oriented CdTe NWs under tension whereas, in compression, the fracture strength of the [111]-oriented CdTe NWs is significantly lower than that of the [110]-oriented CdTe NWs. Moreover, upon applying the tensile load along NWs growth direction, the [111]-oriented CdTe NWs fail by creating void in [10-1] direction due to bond breaking in [1-21] direction regardless of temperature and NW size. Under compression, the [111]-oriented nanowires show buckling and plasticity. It has also been observed that size has a negligible effect on the tensile behavior but in compression, the behavior is size-dependent. Both tensile and compressive strengths show an inverse relation with temperature. Finally, the impact of strain rate on [111]-oriented CdTe NWs are also studied where higher fracture strengths and strains at higher strain rates have been found under both tension and compression. With increasing the strain rate, the number of voids is also increased in the NWs. This study will help to design CdTe NWs based devices efficiently by presenting an in-depth understanding of the failure behavior of the [111]-oriented CdTe NWs. read less J. P. Toinin, A. Portavoce, M. Texier, M. Bertoglio, and K. Hoummada, “Te homogeneous precipitation in Ge dislocation loop vicinity,” Applied Physics Letters. 2016. link Times cited: 1 Abstract: High resolution microscopies were used to study the interact… read more Abstract: High resolution microscopies were used to study the interactions of Te atoms with Ge dislocation loops, after a standard n-type doping process in Ge. Te atoms neither segregate nor precipitate on dislocation loops, but form Te-Ge clusters at the same depth as dislocation loops, in contradiction with usual dopant behavior and thermodynamic expectations. Atomistic kinetic Monte Carlo simulations show that Te atoms are repulsed from dislocation loops due to elastic interactions, promoting homogeneous Te-Ge nucleation between dislocation loops. This phenomenon is enhanced by coulombic interactions between activated Te2+ or Te1+ ions. read less D. Ward, X. W. Zhou, B. M. Wong, J. Zimmerman, and F. Doty, “Analytical bond-order potential for the cadmium telluride binary system.” 2012. link Times cited: 69 Abstract: CdTe and Cd${}_{1\ensuremath{-}x}$Zn${}_{x}$Te are the leadi… read more Abstract: CdTe and Cd${}_{1\ensuremath{-}x}$Zn${}_{x}$Te are the leading semiconductor compounds for both photovoltaic and radiation detection applications. The performance of these materials is sensitive to the presence of atomic-scale defects in the structures. To enable accurate studies of these defects using modern atomistic simulation technologies, we have developed a high-fidelity analytical bond-order potential for the CdTe system. This potential incorporates primary ($\ensuremath{\sigma}$) and secondary ($\ensuremath{\pi}$) bonding and the valence dependence of the heteroatom interactions. The functional forms of the potential are directly derived from quantum-mechanical tight-binding theory under the condition that the first two and first four levels of the expanded Green's function for the $\ensuremath{\sigma}$- and $\ensuremath{\pi}$-bond orders, respectively, are retained. The potential parameters are optimized using iteration cycles that include first-fitting properties of a variety of elemental and compound configurations (with coordination varying from 1 to 12) including small clusters, bulk lattices, defects, and surfaces, and then checking crystalline growth through vapor deposition simulations. It is demonstrated that this CdTe bond-order potential gives structural and property trends close to those seen in experiments and quantum-mechanical calculations and provides a good description of melting temperature, defect characteristics, and surface reconstructions of the CdTe compound. Most importantly, this potential captures the crystalline growth of the ground-state structures for Cd, Te, and CdTe phases in vapor deposition simulations. read less Scheerschmidt, Conrad, Kirmse, Schneider, and Neumann, “Electron microscope characterization of CdSe/ZnSe quantum dots based on molecular dynamics structure relaxations,” Ultramicroscopy. 2000. link Times cited: 20 Kirmse, Schneider, Scheerschmidt, Conrad, and Neumann, “TEM characterization of self‐organized CdSe/ZnSe quantum dots,” Journal of Microscopy. 1999. link Times cited: 10 Abstract: CdSe quantum dots (QDs) grown on ZnSe were investigated by v… read more Abstract: CdSe quantum dots (QDs) grown on ZnSe were investigated by various transmission electron microscopy (TEM) techniques including diffraction contrast imaging, high‐resolution and analytical transmission electron microscopy both of plan‐view as well as cross‐section specimens. The size of the QDs ranges from about 5–50 nm, where from the contrast features in plan‐view imaging two classes can be differentiated. In the features of the smaller dots there is no inner fine structure resolvable. The larger ones exhibit contrast features of fourfold symmetry as expected for pyramid‐like islands. Corresponding simulations of diffraction contrast images of truncated CdSe pyramids with the edges of the basal plane orientated parallel to <100> are in relatively good agreement with this assumption. In TEM diffraction contrast imaging of cross‐section samples the locations of the quantum dots are visualized by additional dark contrast features. The QDs have a distinct larger extension in growth direction compared to the almost uniformly thick CdSe wetting layer. The presence of the CdSe QDs was also confirmed by energy‐dispersive X‐ray spectroscopy. read less T. T. Dung and M. Dung, “Evolution of Structure and Dynamic of Simulated CdTe Model According to the Melting Process,” Materials Science Forum. 2023. link Times cited: 0 Abstract: CdTe model containing 9955 atoms was built and simulated by … read more Abstract: CdTe model containing 9955 atoms was built and simulated by the method of molecular dynamics (MD) with the Stillinger–Weber (SW) potential. The model was obtained by heating from 300K to 3000K at a rate of 1013 K/s. The structural properties of the model are investigated through the total energy per atom, the partial radial distribution functions (PRDFs), the coordination number distributions and the bond-angle distributions. Calculation results have shown that the model has a melting point of about 1370K and changes from tetrahedral to octahedral structure when the temperature of CdTe model is above the melting point. These results are consistent with the reported experimental and simulation results. In addition, the mobility of Cd and Te atoms is also researched through the mean squared displacement (MSD) and the diffusion coefficients of Cd and Te atoms. read less C. Liu, W. Yip, S. To, B. Chen, and J. Xu, “Numerical Investigation on the Effects of Grain Size and Grinding Depth on Nano-Grinding of Cadmium Telluride Using Molecular Dynamics Simulation,” Nanomaterials. 2023. link Times cited: 0 Abstract: Cadmium telluride (CdTe) is known as an important semiconduc… read more Abstract: Cadmium telluride (CdTe) is known as an important semiconductor material with favorable physical properties. However, as a soft-brittle material, the fabrication of high-quality surfaces on CdTe is quite challenging. To improve the fundamental understanding of the nanoscale deformation mechanisms of CdTe, in this paper, MD simulation was performed to explore the nano-grinding process of CdTe with consideration of the effects of grain size and grinding depth. The simulation results indicate that during nano-grinding, the dominant grinding mechanism could switch from elastic deformation to ploughing, and then cutting as the grinding depth increases. It was observed that the critical relative grain sharpness (RGS) for the transition from ploughing to cutting is greatly influenced by the grain size. Furthermore, as the grinding depth increases, the dominant subsurface damage mechanism could switch from surface friction into slip motion along the <110> directions. Meanwhile, as the grain size increases, less friction-induced damage is generated in the subsurface workpiece, and more dislocations are formed near the machined groove. Moreover, regardless of the grain size, it was observed that the generation of dislocation is more apparent as the dominant grinding mechanism becomes ploughing and cutting. read less F. Sen et al., “Computational design of passivants for CdTe grain boundaries,” Solar Energy Materials and Solar Cells. 2021. link Times cited: 3 T. P. Sheerin, D. Tanner, and S. Schulz, “Atomistic analysis of piezoelectric potential fluctuations in zinc-blende InGaN/GaN quantum wells: A Stillinger-Weber potential based analysis,” Physical Review B. 2021. link Times cited: 4 Abstract: Title Atomistic analysis of piezoelectric potential fluctuat… read more Abstract: Title Atomistic analysis of piezoelectric potential fluctuations in zinc-blende InGaN/GaN quantum wells: A Stillinger-Weber potential based analysis Author(s) Sheerin, Thomas P.; Tanner, Daniel S. P.; Schulz, Stefan Publication date 2021-04-19 Original citation Sheerin, T. P., Tanner, D. S. P. and Schulz, S. (2021) 'Atomistic analysis of piezoelectric potential fluctuations in zinc-blende InGaN/GaN quantum wells: A Stillinger-Weber potential based analysis', Physical Review B, 103(16), 165201 (13pp). doi: 10.1103/PhysRevB.103.165201 Type of publication Article (peer-reviewed) Link to publisher's version http://dx.doi.org/10.1103/PhysRevB.103.165201 Access to the full text of the published version may require a subscription. Rights © 2021, American Physical Society. All rights reserved. Item downloaded from http://hdl.handle.net/10468/11250 read less M. Rahman, S. Mitra, M. Motalab, and T. Rakib, “Investigation on the Temperature and Size Dependent Mechanical Properties and Failure Behavior of Zinc Blende (ZB) Gallium Nitride (GaN) Semiconducting Nanowire,” 2020 IEEE Region 10 Symposium (TENSYMP). 2020. link Times cited: 3 Abstract: The mechanical properties of Gallium Nitride (GaN) nanowire … read more Abstract: The mechanical properties of Gallium Nitride (GaN) nanowire has drawn considerable attention of researchers due to its application as electronic and semiconducting material. It has been successfully deployed in LEDs, transistors, Radars, Li-Fi communication system and many other electronic devices. In this research work, Molecular Dynamics simulations have been performed to explore the temperature-dependent mechanical properties of Zinc-Blende (ZB) GaN nanowire for tensile simulation. Stillinger-Weber (SW) potential has been employed to define the inter-atomic interactions between atoms in the GaN crystal. The temperature has been varied from 100K-600K and corresponding mechanical properties have been reported. To explore the nanowire size effect on the mechanical properties, the cross-sectional area of the nanowire has been varied for the temperature of 300K. Investigations suggest that increment of temperature results in the failure of GaN nanowire at a lower value of stress 37.96 GPa to 30.06 GPa and corresponding Young's Modulus decreases as well. We have calculated ultimate tensile stress and Young's modulus as 36.2 GPa and 189.3 GPa respectively at 300K for 13.37 nm2GaN nanowire. Our simulations results show that size has a significant effect on ultimate tensile stress and Young's Modulus of GaN nanowire. It has been found that as cross-sectional area increases both ultimate tensile stress and Young's modulus increases. Finally, the fracture behavior of GaN nanowire has also been reported from the atomistic simulation results. It has been found that 13.37 nm2GaN nanowire failed by creating a fracture plane along <111> direction of the nanowire axis and indicates the brittle nature of GaN nanowire. read less J. Guo et al., “Effect of selenium and chlorine co-passivation in polycrystalline CdSeTe devices,” Applied Physics Letters. 2019. link Times cited: 31 Abstract: CdTe-based solar cell efficiency has rapidly improved over t… read more Abstract: CdTe-based solar cell efficiency has rapidly improved over the last few years. Some of the reasons have been a change to the absorber composition including the incorporation of selenium, and better front contact and emitter materials in CdTe photovoltaic devices. In addition to the increase in short-circuit current by reducing the bandgap, Se plays other important roles in passivation of defects thus improving the conversion efficiency of CdSeTe/CdTe graded absorber photovoltaic devices. Here, we combine structural and optical characterizations with first principles calculations to investigate the role of Se and Cl segregation in CdSeTe devices. We find that in the presence of Se and Cl, the minority carrier lifetime improves due to a reduction of midgap defect states. We also correlate this effect with defect passivation in CdSeTe devices and suggest innovative ways to further improve CdTe-based photovoltaic efficiency.CdTe-based solar cell efficiency has rapidly improved over the last few years. Some of the reasons have been a change to the absorber composition including the incorporation of selenium, and better front contact and emitter materials in CdTe photovoltaic devices. In addition to the increase in short-circuit current by reducing the bandgap, Se plays other important roles in passivation of defects thus improving the conversion efficiency of CdSeTe/CdTe graded absorber photovoltaic devices. Here, we combine structural and optical characterizations with first principles calculations to investigate the role of Se and Cl segregation in CdSeTe devices. We find that in the presence of Se and Cl, the minority carrier lifetime improves due to a reduction of midgap defect states. We also correlate this effect with defect passivation in CdSeTe devices and suggest innovative ways to further improve CdTe-based photovoltaic efficiency. read less H. Araghi, Z. Zabihi, P. Nayebi, and M. Ehsani, “Growth of CdTe on Si(100) surface by ionized cluster beam technique: Experimental and molecular dynamics simulation,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2016. link Times cited: 2 C. Sun et al., “Atomic and electronic structure of Lomer dislocations at CdTe bicrystal interface,” Scientific Reports. 2016. link Times cited: 38 Z. Zhang et al., “Deformation and crack mechanisms of nanotwinned cadmium telluride under cyclic nanoindentations,” Scripta Materialia. 2014. link Times cited: 6 H. Zhou, N. D. Duan, and B. Wang, “Synergistic and Strengthening Mechanism of Twin Boundaries under Nanoindentations for Cadmium Telluride Semiconductors,” Advanced Materials Research. 2014. link Times cited: 1 Abstract: In this study, eight nanotwinned cadmium telluride (CdTe or … read more Abstract: In this study, eight nanotwinned cadmium telluride (CdTe or CZ) models were employed to investigate the synergistic and strengthening mechanism of twin boundaries under nanoindentations, using molecular dynamics (MD) simulations. Twin thickness between adjacent boundaries of 16 nm exhibited the maximum hardness during unloading conditions, among eight MD models with twin thickness varied from 4 to 23 nm. The maximum hardness was formed by the synergistic and strengthening effect induced by the stress fields between upper and lower twin boundaries under nanoindentations. When the twin thickness was less than 16 nm, the hardness increased with increasing twin thickness. Whereas, when the twin thickness was more than 16 nm, the hardness decreased with increasing twin thickness. read less X. Hu, R. Ciaglia, F. Pietrucci, G. A. Gallet, and W. Andreoni, “DFT-derived reactive potentials for the simulation of activated processes: the case of CdTe and CdTe:S.,” The journal of physical chemistry. B. 2014. link Times cited: 2 Abstract: We introduce a new ab initio derived reactive potential for … read more Abstract: We introduce a new ab initio derived reactive potential for the simulation of CdTe within density functional theory (DFT) and apply it to calculate both static and dynamical properties of a number of systems (bulk solid, defective structures, liquid, surfaces) at finite temperature. In particular, we also consider cases with low sulfur concentration (CdTe:S). The analysis of DFT and classical molecular dynamics (MD) simulations performed with the same protocol leads to stringent performance tests and to a detailed comparison of the two schemes. Metadynamics techniques are used to empower both Car-Parrinello and classical molecular dynamics for the simulation of activated processes. For the latter, we consider surface reconstruction and sulfur diffusion in the bulk. The same procedures are applied using previously proposed force fields for CdTe and CdTeS materials, thus allowing for a detailed comparison of the various schemes. read less J. Farrell and D. Wales, “Clusters of coarse-grained water molecules.,” The journal of physical chemistry. A. 2014. link Times cited: 4 Abstract: Global optimization for molecular clusters can be significan… read more Abstract: Global optimization for molecular clusters can be significantly more difficult than for atomic clusters because of the coupling between orientational and translational degrees of freedom. A coarse-grained representation of the potential can reduce the complexity of this problem, while retaining the essential features of the intermolecular interactions. In this study, we use a basin-hopping algorithm to locate putative global minima for clusters of coarse-grained water molecules modeled using a monatomic water potential for cluster sizes 3 ≤ N ≤ 55. We characterize these structures and identify structural trends using ideas from graph theory. The agreement with atomistic results and experiment is rather patchy, which we attribute to the tetrahedral bias in the three-body potential that results in too few nearest neighbor contacts and premature emergence of bulk-like structure. In spite of this issue, the results offer further useful insight into the relationship between the structure of clusters and bulk phases, and the mathematical form of a widely used model potential. read less Z. Zhang, B. Wang, and X. Zhang, “A maximum in the hardness of nanotwinned cadmium telluride,” Scripta Materialia. 2014. link Times cited: 12 Z. Zhang, X. Zhang, X. Guo, F. Ye, and Y. Huo, “Hardening mechanism of twin boundaries during nanoindentation of soft-brittle CdTe crystals,” Scripta Materialia. 2013. link Times cited: 12 X. W. Zhou, D. Ward, J. E. Martin, F. Swol, J. Cruz-Campa, and D. Zubia, “Stillinger-Weber potential for the II-VI elements Zn-Cd-Hg-S-Se-Te,” Physical Review B. 2013. link Times cited: 86 Abstract: X. W. Zhou,1,* D. K. Ward,2 J. E. Martin,3 F. B. van Swol,4 … read more Abstract: X. W. Zhou,1,* D. K. Ward,2 J. E. Martin,3 F. B. van Swol,4 J. L. Cruz-Campa,5 and D. Zubia6 1Mechanics of Materials Department, Sandia National Laboratories, Livermore, California 94550, USA 2Radiation and Nuclear Detection Materials and Analysis Department, Sandia National Laboratories, Livermore, California 94550, USA 3Nanoscale Sciences Department, Sandia National Laboratories, Albuquerque, New Mexico 87185, USA 4Computational Materials and Data Science Department, Sandia National Laboratories, Albuquerque, New Mexico 87185, USA 5MEMS Technologies Department, Sandia National Laboratories, Albuquerque, New Mexico 87185, USA 6Department of Electrical Engineering, University of Texas at El Paso, El Paso, Texas 79968, USA (Received 30 May 2013; published 9 August 2013; corrected 13 November 2013) read less K. Kim et al., “Temperature-gradient annealing of CdZnTe under Te overpressure,” Journal of Crystal Growth. 2012. link Times cited: 25 F. Pietrucci, G. Gerra, and W. Andreoni, “CdTe surfaces: Characterizing dynamical processes with first-principles metadynamics,” Applied Physics Letters. 2010. link Times cited: 8 Abstract: We study dynamical processes at CdTe surfaces using ab initi… read more Abstract: We study dynamical processes at CdTe surfaces using ab initio metadynamics simulations. The c(2×2) to (2×1) transition of the Te-terminated (001) surface is found to involve a “c(2×2)+(2×1)” intermediate, consistent with experiment, and crossing of ∼0.5 eV free-energy barriers at 400 K. Higher free-energy barriers (1.6–2.5 eV) are estimated for desorption of a Cd ion from Cd-terminated (001) and a CdTe unit from either Te-terminated (001) or (110) surfaces. Cd and Te exhibit a very different behavior. Concomitant to desorption, Te surface diffusion is observed as well as Te dimerization and bulk-surface Cd exchange events. read less V. M. Glazov and L. Pavlova, “The structural peculiarities of the CdTe melt based on the results of the molecular dynamics,” Scandinavian Journal of Metallurgy. 2002. link Times cited: 2 Abstract: The characteristics of the structure of molten cadmium tellu… read more Abstract: The characteristics of the structure of molten cadmium telluride were calculated using the method of molecular dynamics with the use of a Stillinger-Weber-type potential. The potential parameters adopted in Monte Carlo calculations of the structure of cadmium telluride were used. The molecular dynamics calculations were performed for an NVT ensemble at 1373 K. The results were compared with the neutron diffraction data. The Still-inger-Weber potential was shown to give an insufficiently accurate description of interparticle interactions in cadmium telluride melts. Its reparametrization was required to improve agreement with experiment. read less J. Oh and C. Grein, “Epitaxial growth simulations of CdTe(1 1 1)B on Si(0 0 1),” Journal of Crystal Growth. 1998. link Times cited: 15 J. E. Angelo and M. Mills, “Investigations of the misfit dislocation structure at a CdTe(001)/ga As(001) interface using Stillinger-Weber potentials and high-resolution transmission electron microscopy,” Philosophical Magazine. 1995. link Times cited: 15 Abstract: In this paper, Stillinger-Weber potentials which accurately … read more Abstract: In this paper, Stillinger-Weber potentials which accurately describe the elastic constants of CdTe and GaAs are developed. These potentials are applied to investigate the misfit dislocation structure at a CdTe(001)/GaAs(001) interface. Based on these calculated structures, simulated high-resolution transmission electron microscopy images are compared with experimentally observed images. It will be shown that, although the exact energetics of the interface are not provided by these potentials, dislocation stand-off is more strongly influenced by the Poisson expansion or contraction of the individual materials. Further, the best agreement between the experimentally observed and simulated images is obtained when the dislocations occur at the interface with no stand-off being exhibited. The calculated structures indicate that the misfit dislocation structure exhibited along the [110] direction is different from that along the [110] direction if the initial monolayer of material, in this case believed... read less Z. Q. Wang, D. Stroud, and A. J. Markworth, “Thermal conductivity and viscosity of liquid CdTe: A theoretical study,” Scripta Metallurgica Et Materialia. 1994. link Times cited: 0 Z. Wang, W. Yu, and D. Stroud, “Monte Carlo and Molecular Dynamics Simulations of Liquid Semiconductor Surfaces,” MRS Proceedings. 1997. link Times cited: 0 Abstract: We have numerically studied the surface tension and surface … read more Abstract: We have numerically studied the surface tension and surface profiles of several liquid semiconductors, including Si, Ge, GaAs, CdTe, and their alloys, as a function of temperature and concentration. Two kinds of simulations have been carried out: direct free-energy calculations using Monte Carlo methods, and force summations using molecular dynamics. We use empirical two- and three-body interatomic interactions based on the form originally proposed by Stillinger and Weber for Si, in conjunction with simulation cell sizes ranging from 216 to as large as 8000 atoms and several novel numerical techniques including a direct calculation of the surface entropy. In the case of alloys, we find a striking segregation of the low-surface-tension component to the surface even when the alloy components are miscible at all concentrations. read less V. M. Glazov, L. Pavlova, and K. V. Rezontov, “Estimation of the Self and Mutual Diffusion Coefficients in Molten CdTe by a Molecular Dynamics Technique.” 1997. link Times cited: 0 D. Fijan and M. Wilson, “Liquid state anomalies and the relationship to the crystalline phase diagram.,” Physical review. E. 2019. link Times cited: 5 Abstract: A relationship between the observation of a density anomaly … read more Abstract: A relationship between the observation of a density anomaly and the underlying crystalline phase diagram is demonstrated. The crystal phase diagram and temperature of maximum density (TMD) lines are calculated over a range of parameter space using a Stillinger-Weber potential. Relationships between the loci of density maxima in the PT plane for the liquid state and the underlying crystalline phase diagram are investigated. Two key potential parameters are systematically varied in order to control the balance between the model two- and three-body interaction terms, and the relative effects of varying the potential parameters analyzed. The respective TMD lines diverge at extreme values with one set of lines showing a reentrant behavior. For each parameter set the TMD lines are extrapolated to T=0K. The corresponding pressures are related to the crystalline phase diagram and are found to lie on or near specific crystal-crystal coexistence lines for a wide range of potential parameters. The density anomaly is observed to vanish corresponding to regions in the crystal phase diagram which lack crystal-crystal coexistence lines potentially offering a new interpretation for the emergence of anomalous behavior. read less P. Xiao, F. Ke, Y.-long Bai, and M. Zhou, “Deformation-induced blueshift in emission spectrum of CdTe quantum dot composites,” Composites Part B-engineering. 2017. link Times cited: 6 A. Kelley, “Comparison of three empirical force fields for phonon calculations in CdSe quantum dots.,” The Journal of chemical physics. 2016. link Times cited: 11 Abstract: Three empirical interatomic force fields are parametrized us… read more Abstract: Three empirical interatomic force fields are parametrized using structural, elastic, and phonon dispersion data for bulk CdSe and their predictions are then compared for the structures and phonons of CdSe quantum dots having average diameters of ˜2.8 and ˜5.2 nm (˜410 and ˜2630 atoms, respectively). The three force fields include one that contains only two-body interactions (Lennard-Jones plus Coulomb), a Tersoff-type force field that contains both two-body and three-body interactions but no Coulombic terms, and a Stillinger-Weber type force field that contains Coulombic interactions plus two-body and three-body terms. While all three force fields predict nearly identical peak frequencies for the strongly Raman-active "longitudinal optical" phonon in the quantum dots, the predictions for the width of the Raman peak, the peak frequency and width of the infrared absorption peak, and the degree of disorder in the structure are very different. The three force fields also give very different predictions for the variation in phonon frequency with radial position (core versus surface). The Stillinger-Weber plus Coulomb type force field gives the best overall agreement with available experimental data. read less M. Chu et al., “Tellurium antisites in CdZnTe,” SPIE Optics + Photonics. 2001. link Times cited: 113 Abstract: The n-type conduction of CdTe and Cd0.96Zn0.04Te crystals gr… read more Abstract: The n-type conduction of CdTe and Cd0.96Zn0.04Te crystals grown from melts with excess tellurium indicates that the origin of the donors with an energy level at 0.01 eV below the conduction band are most likely singly ionized tellurium antisites instead of cadmium interstitials. Based on this model, the deep level at 0.75 eV below the conduction band is therefore doubly ionized tellurium antisites. After increasing the zinc content over 7%, CdZnTe turns to p-type. The conduction type variation of CdZnTe crystals as a function of zinc contents is explained by the compensation between the donors of Te-antisites and the acceptors of Cd vacancies. High resitivity Cd0.9Zn0.1Te crystals are produced by compensating the p-type crystals with indium at a low doping level of 1- 5x1015 cm-3. At room temperature, the high yield CdZnTe radiation detectors can resolve the six low energy peaks from the Am241 source, a performance comparable to the best reported CdZnTe detectors. read less M. Fiederle et al., “Modified compensation model of CdTe.” 1998. link Times cited: 178 Abstract: The traditional compensation model to explain the high resis… read more Abstract: The traditional compensation model to explain the high resistivity properties of CdTe is based on the presence of a deep acceptor level of the cadmium vacancy in the middle of the band gap. A new compensation model based on a deep intrinsic donor level is presented. The compensation model is used together with an appropriate segregation model to calculate axial distributions of resistivity which are compared with spatially resolved resistivity measurements. The Te-antisite defect is discussed as a possible origin cause of this intrinsic defect, which is also supported by theoretical calculations. read less C. Grein, J. Faurie, V. Bousquet, É. Tournié, R. Benedek, and T. D. Rubia, “Simulations of ZnSe/GaAs heteroepitaxial growth,” Journal of Crystal Growth. 1997. link Times cited: 24 J. E. Angelo, W. Gerberich, G. Bratina, L. Sorba, and A. Franciosi, “Tem Investigations of CdTe/GaAs(001) Interfaces,” MRS Proceedings. 1992. link Times cited: 0 Abstract: In this study, cross-sectional transmission electron microsc… read more Abstract: In this study, cross-sectional transmission electron microscopy (XTEM) was used to investigate the defect structure which occurs at the interface between CdTe(001) and GaAs(001). The heterostructures were fabricated by molecular beam epitaxy on chemically etched and thermally deoxidized GaAs(001) substrates as well as GaAs(001) buffer layers grown in-situ by molecular beam epitaxy. This allowed for investigation of the GaAs surface preparation on the subsequent interfacial structure. The as-etched substrate led to a microscopically rough interface with the CdTe depositing in etch pits on the GaAs surface, while growth on the buffer layer led to a macroscopically flat interface. Further, growth was accomplished on different Te-induced surface reconstructions ((6×1) vs (2×1)) in an effort to understand the role of the precursor surface treatment on the subsequent interfacial structure. In this case growth on the (6×1) reconstruction led to the introduction of (111)-oriented inclusions at the interface, while the (2×1) reconstruction led to pure (001)-oriented growth. A mechanism for the formation of planar defects at the CdTe/GaAs(001) interface is described which is based on local misorientations of the CdTe and GaAs. Finally, preliminary results of ex-situ annealing experiments on the interfacial defect structure will be discussed. read less J. Zheng, S. Ostrach, and Y. Kamotani, “A NUMERICAL STUDY OF LOW-GRAVITY FLOATING ZONE CRYSTAL GROWTH.” 1992. link Times cited: 0 S. J. Honrao, S. Xie, and R. Hennig, “Augmenting machine learning of energy landscapes with local structural information,” Journal of Applied Physics. 2020. link Times cited: 13 Abstract: We present a machine learning approach for accurately predic… read more Abstract: We present a machine learning approach for accurately predicting formation energies of binary compounds in the context of crystal structure predictions. The success of any machine learning model depends significantly on the choice of representation used to encode the relevant physical information into machine-learnable data. We test different representation schemes based on partial radial and angular distribution functions (RDF+ADF) on Al–Ni and Cd–Te structures generated using our genetic algorithm for structure prediction. We observe a remarkable improvement in predictive accuracy upon transitioning from global to atom-centered representations, resulting in a threefold decrease in prediction errors. We show that a support vector regression model using a combination of atomic radial and angular distribution functions performs best at the formation energy prediction task, providing small root mean squared errors of 3.9 meV/atom and 10.9 meV/atom for Al–Ni and Cd–Te, respectively. We test the performance of our models against common traditional descriptors and find that RDF- and ADF-based representations significantly outperform many of those in the prediction of formation energies. The high accuracy of predictions makes our machine learning models great candidates for the exploration of energy landscapes. read less M. Mińkowski, K. Hummer, and C. Dellago, “Cation interstitial diffusion in lead telluride and cadmium telluride studied by means of neural network potential based molecular dynamics simulations,” Journal of Physics: Condensed Matter. 2020. link Times cited: 1 Abstract: Using a recently developed approach to represent ab initio b… read more Abstract: Using a recently developed approach to represent ab initio based force fields by a neural network potential, we perform molecular dynamics simulations of lead telluride and cadmium telluride crystals. In particular, we study the diffusion of a single cation interstitial in these two systems. Our simulations indicate that the interstitials migrate via two distinct mechanisms: through hops between interstitial sites and through exchanges with lattice atoms. We extract activation energies for both of these mechanisms and show how the temperature dependence of the total diffusion coefficient deviates from Arrhenius behaviour. The accuracy of the neural network approach is estimated by comparing the results for three different independently trained potentials. read less K. Shen et al., “High efficiency CdTe solar cells with a through-thickness polycrystalline CdTe thin film,” RSC Advances. 2016. link Times cited: 21 Abstract: The absorber layer in a CdTe solar cell is made of a polycry… read more Abstract: The absorber layer in a CdTe solar cell is made of a polycrystalline CdTe thin film with a thickness of several μm. It is highly desirable that the CdTe film could be made of through-thickness CdTe grains. In such a case, the photon-generated carriers could be transported to the positive and negative contacts without encountering any grain boundaries in CdTe, thus significantly reducing the carrier scattering/recombination occurring at the grain boundary. We propose and demonstrate that one of the most important roles for the presence of oxygen during the CdTe film growth is to in situ form a low-melting liquid mixture of oxides (CdTeOx, TeOx and CdOx), Te, and CdTe on the growth front of the CdTe grain surface. This liquid mixture, having a thickness of ∼50 nm, assists material transport from the vapor through the liquid to the liquid–solid interface, where Cd, Te, and Cd–Te molecules reacted to epitaxially deposit on the CdTe growth front. Assisted by a highly crystalline mono-grained CdS window layer template, CdTe preferential growth with through-thickness grains along the normal direction of the film has been achieved. CdTe solar cells fabricated with such CdTe absorbers demonstrate much enhanced external quantum efficiency, and cells with efficiencies as high as 14–15.2% have been fabricated. read less F. Sen et al., “Atomistic simulations of grain boundaries in CdTe,” 2015 IEEE 42nd Photovoltaic Specialist Conference (PVSC). 2015. link Times cited: 4 Abstract: An improvement in efficiencies of polycrystalline CdTe can p… read more Abstract: An improvement in efficiencies of polycrystalline CdTe can possibly be achieved by understanding the role of grain boundaries. Therefore, we systematically studied the atomic and electronic structures of various high angle grain boundaries including asymmetric tilt and twist grain boundaries using empirical potentials and density functional theory (DFT). The density of states analysis revealed that most grain boundaries lead to the formation of midgap states, which can drastically reduce the photovoltaic efficiency. The planar-averaged electrostatic potential analysis indicated attraction for holes around the grain boundary region. read less X. W. Zhou et al., “A prediction of dislocation‐free CdTe/CdS photovoltaic multilayers via nano‐patterning and composition grading,” Progress in Photovoltaics: Research and Applications. 2015. link Times cited: 12 Abstract: Defects in multilayered films have long been a performance‐l… read more Abstract: Defects in multilayered films have long been a performance‐limiting problem for the semiconductor industry. For instance, CdTe/CdS solar cell efficiencies have had significant improvement in the past 15years or more without addressing the problem of high misfit dislocation densities. Overcoming this stagnation requires a fundamental understanding of interfacial defect formation. Herein, we demonstrate a new first principles‐based CdTe bond‐order approach that enables efficient molecular dynamics to approach the fidelity of density functional theory. Stringent quantum‐mechanical verification and experimental validation tests reveal that our new approach provides an accurate prediction of defects that earlier methods cannot. Using this new capability, we show that misfit dislocations in CdTe/CdS multilayers can be significantly reduced via nano‐patterning and composition grading and more importantly, dislocation‐free multilayers naturally arise when the pattern dimension is reduced below 90nm. Our predictive methods are generally applicable to other materials, highlighting a rational approach towards low‐defect semiconductor films. Copyright © 2015 John Wiley & Sons, Ltd. read less X. Zhou, M. E. Foster, F. Swol, J. E. Martin, and B. M. Wong, “Analytical Bond-Order Potential for the Cd–Te–Se Ternary System,” Journal of Physical Chemistry C. 2014. link Times cited: 13 X. W. Zhou, J. J. Chavez, J. Cruz-Campa, and D. Zubia, “Towards model-guided defect reduction in Cd1−xZnxTe/CdS solar cells: Development of molecular dynamics models,” 2014 IEEE 40th Photovoltaic Specialist Conference (PVSC). 2014. link Times cited: 0 Abstract: Cd1-xZnxTe/CdS solar cells are currently limited by material… read more Abstract: Cd1-xZnxTe/CdS solar cells are currently limited by material defects. While nano-structuring promises further defect reductions, the materials synthesis and characterization become more challenging. Molecular dynamics models capable of growth simulations enable defects to be explored without assumptions, and can therefore guide nanoscale experiments. Such models are difficult to develop, and are not routinely available in literature for semiconductor compounds. To fill this gap, we have developed growth simulation enabling Stillinger-Weber and bond-order potentials. These new models begin to enable molecular dynamics to be used to explore nano-structured Cd1-xZnxTe/CdS solar cells with reduced defects. read less D. Ward, X. W. Zhou, B. M. Wong, F. Doty, and J. Zimmerman, “Analytical bond-order potential for the Cd-Zn-Te ternary system,” Physical Review B. 2012. link Times cited: 32 Abstract: CdTe/CdSe core/shell structured quantum dots do not suffer f… read more Abstract: CdTe/CdSe core/shell structured quantum dots do not suffer from the defects typically seen in lattice-mismatched films and can therefore lead to improved solid-state lighting devices as compared to the multilayered structures (e.g., InxGa1–xN/GaN). To achieve these devices, however, the quantum dots must be optimized with respect to the structural details at an atomistic level. Molecular dynamics simulations are effective for exploring nano structures at a resolution unattainable by experimental techniques. To enable accurate molecular dynamics simulations of CdTe/CdSe core/shell structures, we have developed a full Cd–Te–Se ternary bond-order potential based on the analytical formalisms derived from quantum mechanical theories by Pettifor et al. A variety of elemental and compound configurations (with coordination varying from 1 to 12) including small clusters, bulk lattices, defects, and surfaces are explicitly considered during potential parametrization. More importantly, enormous iterations are perfor... read less C. Henager, F. Gao, S. Hu, G. Lin, E. Bylaska, and N. Zabaras, “Simulating Interface Growth and Defect Generation in CZT – Simulation State of the Art and Known Gaps.” 2012. link Times cited: 1 Abstract: This one-year, study topic project will survey and investiga… read more Abstract: This one-year, study topic project will survey and investigate the known state-of-the-art of modeling and simulation methods suitable for performing fine-scale, fully 3-D modeling, of the growth of CZT crystals at the melt-solid interface, and correlating physical growth and post-growth conditions with generation and incorporation of defects into the solid CZT crystal. In the course of this study, this project will also identify the critical gaps in our knowledge of modeling and simulation techniques in terms of what would be needed to be developed in order to perform accurate physical simulations of defect generation in melt-grown CZT. The transformational nature of this study will be, for the first time, an investigation of modeling and simulation methods for describing microstructural evolution during crystal growth and the identification of the critical gaps in our knowledge of such methods, which is recognized as having tremendous scientific impacts for future model developments in a wide variety of materials science areas. read less R. Soundararajan and K. Lynn, “Effects of excess tellurium and growth parameters on the band gap defect levels in CdxZn1−xTe,” Journal of Applied Physics. 2012. link Times cited: 24 Abstract: This research summarizes an effective way to understand comp… read more Abstract: This research summarizes an effective way to understand compensation for use of CdZnTe as ambient temperature radiation detector. The indium doped CdZnTe passivates certain detrimental intrinsic defects and defect complexes in the band gap. This was achieved by using a combination of excess tellurium in the starting material (0% to 7.5% by weight) and the process variables during growth, including the imposed temperature gradient, growth rate, and cool-down process. These studies have shown that a combination of slight excess tellurium as well as the cool-down scheme could control certain intrinsic defect levels and defect level complexes in the band gap of CdZnTe by causing favorable carrier compensation. At a macroscopic level, these manipulations help to minimize thermal instabilities during growth and determine the final grain structure, integrity, and yield of the ingot. Also, these manipulations help to control the formation of certain intrinsic defect levels and defect level complexes in the band g... read less D. Ward, X. W. Zhou, B. M. Wong, F. Doty, and J. Zimmerman, “Accuracy of existing atomic potentials for the CdTe semiconductor compound.,” The Journal of chemical physics. 2011. link Times cited: 35 Abstract: CdTe and CdTe-based Cd(1-x)Zn(x)Te (CZT) alloys are importan… read more Abstract: CdTe and CdTe-based Cd(1-x)Zn(x)Te (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. read less Z. Zhang, A. Chatterjee, C. Grein, A. Ciani, and P. Chung, “Molecular Dynamics Simulation of MBE Growth of CdTe/ZnTe/Si,” Journal of Electronic Materials. 2011. link Times cited: 6 L. Larini, L. Lu, and G. Voth, “The multiscale coarse-graining method. VI. Implementation of three-body coarse-grained potentials.,” The Journal of chemical physics. 2010. link Times cited: 111 Abstract: Many methodologies have been proposed to build reliable and … read more Abstract: Many methodologies have been proposed to build reliable and computationally fast coarse-grained potentials. Typically, these force fields rely on the assumption that the relevant properties of the system under examination can be reproduced using a pairwise decomposition of the effective coarse-grained forces. In this work it is shown that an extension of the multiscale coarse-graining technique can be employed to parameterize a certain class of two-body and three-body force fields from atomistic configurations. The use of explicit three-body potentials greatly improves the results over the more commonly used two-body approximation. The method proposed here is applied to develop accurate one-site coarse-grained water models. read less S. A. Kolosov, Y. Klevkov, A. Klokov, V. Krivobok, and A. Sharkov, “Modification of the spectrum of electronic states in polycrystalline p-CdTe as a result of annealing in Cd vapors or natural aging,” Semiconductors. 2009. link Times cited: 1 W. Yao, F. Dai, and B. Wei, “Monte Carlo simulation for surface tension of liquid Co–Mo alloys,” Philosophical Magazine Letters. 2007. link Times cited: 5 Abstract: The surface tension of liquid Co–Mo alloys is calculated by … read more Abstract: The surface tension of liquid Co–Mo alloys is calculated by the Monte Carlo (MC) method using embedded atom method (EAM) potentials. For liquid Co–10% Mo alloy, the calculated surface tension at the liquidus temperature is 1.51 N/m, which is 20% smaller than the experimental result. The temperature coefficient of the surface tension is 4.72 × 10−4 N/m · K. The simulated surface tension of liquid Co–37.6% Mo alloy at the liquidus temperature is 1.95 N/m, which is only 2% lower than its measured value. The dependence of surface tension on the degree of undercooling of liquid Co–16% Mo and Co–30% Mo alloys has also been obtained. Comparison between the simulated and experimental results shows that better agreement is obtained with higher Mo content in the liquid alloys. read less S. Nakamura and T. Hibiya, “Thermophysical properties data on molten semiconductors,” International Journal of Thermophysics. 1992. link Times cited: 64 E. Chowdhury, M. Rahman, R. Jayan, and M. M. Islam, “Atomistic investigation on the mechanical properties and failure behavior of zinc-blende cadmium selenide (CdSe) nanowire,” Computational Materials Science. 2021. link Times cited: 2
Funding	Not available

Short KIM ID The unique KIM identifier code.	MO_786496821446_001
Extended KIM ID The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.	SW_WangStroudMarkworth_1989_CdTe__MO_786496821446_001
DOI	10.25950/b4a5ed95 https://doi.org/10.25950/b4a5ed95 https://commons.datacite.org/doi.org/10.25950/b4a5ed95
KIM Item Type Specifies whether this is a Portable Model (software implementation of an interatomic model); Portable Model with parameter file (parameter file to be read in by a Model Driver); Model Driver (software implementation of an interatomic model that reads in parameters).	Portable Model using Model Driver SW__MD_335816936951_005
Driver	SW__MD_335816936951_005
KIM API Version	2.0
Potential Type	sw

Previous Version	SW_WangStroudMarkworth_1989_CdTe__MO_786496821446_000

Verification Check Dashboard

(Click here to learn more about Verification Checks)

Grade	Name	Category	Brief Description	Full Results	Aux File(s)
P All elements claimed by model are supported in at least one of the tested configurations.	vc-species-supported-as-stated	mandatory	The model supports all species it claims to support; see full description.	Results	Files
P Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.	vc-periodicity-support	mandatory	Periodic boundary conditions are handled correctly; see full description.	Results	Files
P Model energy has permutation symmetry for all configurations the model was able to compute.	vc-permutation-symmetry	mandatory	Total energy and forces are unchanged when swapping atoms of the same species; see full description.	Results	Files
A The letter grade A was assigned because the normalized error in the computation was 3.93513e-09 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.	vc-forces-numerical-derivative	consistency	Forces computed by the model agree with numerical derivatives of the energy; see full description.	Results	Files
P The model is C^3 continuous. This means that the model has continuous energy and continuous derivatives at least up to order 3. (Derivatives beyond this order were not tested.)	vc-dimer-continuity-c1	informational	The energy versus separation relation of a pair of atoms is C1 continuous (i.e. the function and its first derivative are continuous); see full description.	Results	Files
P Model energy and forces are invariant with respect to rigid-body motion (translation and rotation) for all configurations the model was able to compute.	vc-objectivity	informational	Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description.	Results	Files
P Model energy has inversion symmetry for all configurations the model was able to compute.	vc-inversion-symmetry	informational	Total energy is unchanged and forces change sign when inverting a configuration through the origin; see full description.	Results	Files
N/A Unable to perform verification check due to an error.	vc-memory-leak	informational	The model code does not have memory leaks (i.e. it releases all allocated memory at the end); see full description.	Results	Files
P All threads give identical results for tested case. Model appears to be thread-safe.	vc-thread-safe	mandatory	The model returns the same energy and forces when computed in serial and when using parallel threads for a set of configurations. Note that this is not a guarantee of thread safety; see full description.	Results	Files
P Unit conversion successful	vc-unit-conversion	mandatory	The model is able to correctly convert its energy and/or forces to different unit sets; see full description.	Results	Files

This bar chart plot shows the mono-atomic body-centered cubic (bcc) lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

Species: Te

Species: Cd

Cohesive Energy Graph

This graph shows the cohesive energy versus volume-per-atom for the current mode for four mono-atomic cubic phases (body-centered cubic (bcc), face-centered cubic (fcc), simple cubic (sc), and diamond). The curve with the lowest minimum is the ground state of the crystal if stable. (The crystal structure is enforced in these calculations, so the phase may not be stable.) Graphs are generated for each species supported by the model.

Species: Te

Species: Cd

Diamond Lattice Constant

This bar chart plot shows the mono-atomic face-centered diamond lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

Species: Te

Species: Cd

Dislocation Core Energies

This graph shows the dislocation core energy of a cubic crystal at zero temperature and pressure for a specific set of dislocation core cutoff radii. After obtaining the total energy of the system from conjugate gradient minimizations, non-singular, isotropic and anisotropic elasticity are applied to obtain the dislocation core energy for each of these supercells with different dipole distances. Graphs are generated for each species supported by the model.

(No matching species)

FCC Elastic Constants

This bar chart plot shows the mono-atomic face-centered cubic (fcc) elastic constants predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

Species: Cd

Species: Te

FCC Lattice Constant

This bar chart plot shows the mono-atomic face-centered cubic (fcc) lattice constant predicted by the current model (shown in red) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

Species: Te

Species: Cd

FCC Stacking Fault Energies

This bar chart plot shows the intrinsic and extrinsic stacking fault energies as well as the unstable stacking and unstable twinning energies for face-centered cubic (fcc) predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

FCC Surface Energies

This bar chart plot shows the mono-atomic face-centered cubic (fcc) relaxed surface energies predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

SC Lattice Constant

This bar chart plot shows the mono-atomic simple cubic (sc) lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

Species: Cd

Species: Te

Cubic Crystal Basic Properties Table

Species: Cd

Species: Te

Tests

CohesiveEnergyVsLatticeConstant__TD_554653289799_003

Cohesive energy versus lattice constant curve for monoatomic cubic lattices v003

Creators:
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/64cb38c5

This Test Driver uses LAMMPS to compute the cohesive energy of a given monoatomic cubic lattice (fcc, bcc, sc, or diamond) at a variety of lattice spacings. The lattice spacings range from a_min (=a_min_frac*a_0) to a_max (=a_max_frac*a_0) where a_0, a_min_frac, and a_max_frac are read from stdin (a_0 is typically approximately equal to the equilibrium lattice constant). The precise scaling and number of lattice spacings sampled between a_min and a_0 (a_0 and a_max) is specified by two additional parameters passed from stdin: N_lower and samplespacing_lower (N_upper and samplespacing_upper). Please see README.txt for further details.

Test	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Cohesive energy versus lattice constant curve for bcc Cd v004	view	1969
Cohesive energy versus lattice constant curve for bcc Te v004	view	2168
Cohesive energy versus lattice constant curve for diamond Cd v004	view	2258
Cohesive energy versus lattice constant curve for diamond Te v004	view	2198
Cohesive energy versus lattice constant curve for fcc Cd v004	view	2069
Cohesive energy versus lattice constant curve for fcc Te v004	view	2282
Cohesive energy versus lattice constant curve for sc Cd v004	view	2616
Cohesive energy versus lattice constant curve for sc Te v004	view	2128

ElasticConstantsCubic__TD_011862047401_006

Elastic constants for cubic crystals at zero temperature and pressure v006

Creators: Junhao Li and Ellad Tadmor
Contributor: tadmor
Publication Year: 2019
DOI: https://doi.org/10.25950/5853fb8f

Computes the cubic elastic constants for some common crystal types (fcc, bcc, sc, diamond) by calculating the hessian of the energy density with respect to strain. An estimate of the error associated with the numerical differentiation performed is reported.

Test	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Elastic constants for bcc Cd at zero temperature v006	view	2945
Elastic constants for bcc Te at zero temperature v006	view	2819
Elastic constants for diamond Cd at zero temperature v001	view	7518
Elastic constants for diamond Te at zero temperature v001	view	8552
Elastic constants for fcc Cd at zero temperature v006	view	2819
Elastic constants for fcc Te at zero temperature v006	view	3070
Elastic constants for sc Cd at zero temperature v006	view	2694
Elastic constants for sc Te at zero temperature v006	view	6985

EquilibriumCrystalStructure__TD_457028483760_002

Equilibrium structure and energy for a crystal structure at zero temperature and pressure v002

Creators:
Contributor: ilia
Publication Year: 2024
DOI: https://doi.org/10.25950/2f2c4ad3

Computes the equilibrium crystal structure and energy for an arbitrary crystal at zero temperature and applied stress by performing symmetry-constrained relaxation. The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.

Test	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Equilibrium crystal structure and energy for Te in AFLOW crystal prototype A_cP1_221_a v002	view	83780
Equilibrium crystal structure and energy for Te in AFLOW crystal prototype A_oC2_65_a v002	view	355203
Equilibrium crystal structure and energy for CdTe in AFLOW crystal prototype AB_cF8_216_a_c v002	view	112345
Equilibrium crystal structure and energy for CdTe in AFLOW crystal prototype AB_cF8_225_a_b v002	view	107265
Equilibrium crystal structure and energy for CdTe in AFLOW crystal prototype AB_hP4_186_b_b v002	view	56021
Equilibrium crystal structure and energy for CdTe in AFLOW crystal prototype AB_oC8_63_c_c v002	view	69935

EquilibriumCrystalStructure__TD_457028483760_003

Equilibrium structure and energy for a crystal structure at zero temperature and pressure v003

Creators:
Contributor: ilia
Publication Year: 2025
DOI: https://doi.org/10.25950/866c7cfa

Computes the equilibrium crystal structure and energy for an arbitrary crystal at zero temperature and applied stress by performing symmetry-constrained relaxation. The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Equilibrium crystal structure and energy for Cd in AFLOW crystal prototype A_hP2_194_c v003		view	152447

LatticeConstantCubicEnergy__TD_475411767977_007

Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007

Creators: Daniel S. Karls and Junhao Li
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/2765e3bf

Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.

Test	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Equilibrium zero-temperature lattice constant for bcc Cd v007	view	1973
Equilibrium zero-temperature lattice constant for bcc Te v007	view	1660
Equilibrium zero-temperature lattice constant for diamond Cd v007	view	2913
Equilibrium zero-temperature lattice constant for diamond Te v007	view	2318
Equilibrium zero-temperature lattice constant for fcc Cd v007	view	2506
Equilibrium zero-temperature lattice constant for fcc Te v007	view	2287
Equilibrium zero-temperature lattice constant for sc Cd v007	view	2506
Equilibrium zero-temperature lattice constant for sc Te v007	view	2193

Errors

EquilibriumCrystalStructure__TD_457028483760_002

Test	Error Categories	Link to Error page
Equilibrium crystal structure and energy for Te in AFLOW crystal prototype A_hP3_152_a v002	other	view
Equilibrium crystal structure and energy for Te in AFLOW crystal prototype A_hR1_166_a v002	other	view
Equilibrium crystal structure and energy for Te in AFLOW crystal prototype A_oP4_26_2a v002	other	view
Equilibrium crystal structure and energy for Te in AFLOW crystal prototype A_oP4_55_g v002	other	view
Equilibrium crystal structure and energy for CdTe in AFLOW crystal prototype AB_hP6_152_a_b v002	other	view
Equilibrium crystal structure and energy for CdTe in AFLOW crystal prototype AB_oP2_25_a_b v002	other	view

LatticeConstantHexagonalEnergy__TD_942334626465_005

Test	Error Categories	Link to Error page
Equilibrium lattice constants for hcp Cd v005	other	view

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CMakeLists.txt
LICENSE
SW_CdTe.params
kimprovenance.edn
kimspec.edn

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SW__MD_335816936951_005.txz	Tar+XZ	Linux and OS X archive
SW__MD_335816936951_005.zip	Zip	Windows archive

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SW_WangStroudMarkworth_1989_CdTe__MO_786496821446_001

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Visualizers (in-page)

BCC Lattice Constant

Cohesive Energy Graph

Diamond Lattice Constant

Dislocation Core Energies

FCC Elastic Constants

FCC Lattice Constant

FCC Stacking Fault Energies

FCC Surface Energies

SC Lattice Constant

Cubic Crystal Basic Properties Table

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Errors

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