× Updated! Potentials that share interactions are now listed as related models.
 
Citation: R.S. Elliott, and A. Akerson (2015), "Efficient "universal" shifted Lennard-Jones model for all KIM API supported species".

Notes: This is the Cd interaction from the "Universal" parameterization for the openKIM LennardJones612 model driver.The parameterization uses a shifted cutoff so that all interactions have a continuous energy function at the cutoff radius. This model was automatically fit using Lorentz-Berthelotmixing rules. It reproduces the dimer equilibrium separation (covalent radii) and the bond dissociation energies. It has not been fitted to other physical properties and its ability to model structures other than dimers is unknown. See the README and params files on the KIM model page for more details.

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Notes: Listing found at https://openkim.org.
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Citation: V.S. Guthikonda, and R.S. Elliott (2009), "An effective interaction potential model for the shape memory alloy AuCd", Continuum Mechanics and Thermodynamics, 21(4), 269-295. DOI: 10.1007/s00161-009-0109-1.
Abstract: The unusual properties of shape memory alloys (SMAs) result from a lattice level martensitic transformation (MT) corresponding to an instability of the SMAs crystal structure. Currently, there exists a shortage of material models that can capture the details of lattice level MTs occurring in SMAs and that can be used for efficient computational investigations of the interaction between MTs and larger-scale features found in typical materials. These larger-scale features could include precipitates, dislocation networks, voids, and even cracks. In this article, one such model is developed for the SMA AuCd. The model is based on effective interaction potentials (EIPs). These are atomic interaction potentials that are explicit functions of temperature. In particular, the Morse pair potential is used and its adjustable coefficients are taken to be temperature dependent. An extensive exploration of the Morse pair potential is performed to identify an appropriate functional form for the temperature dependence of the potential parameters. A fitting procedure is developed for the EIPs that matches, at suitable temperatures, the stress-free equilibrium lattice parameters, instantaneous bulk moduli, cohesive energies, thermal expansion coefficients, and heat capacities of FCC Au, HCP Cd, and the B2 cubic austenite phase of the Au-47.5at%Cd alloy. The resulting model is explored using branch-following and bifurcation techniques. A hysteretic temperature-induced MT between the B2 cubic and B19 orthorhombic crystal structures is predicted. This is the behavior that is observed in the real material. In addition to reproducing the important properties mentioned above, the model predicts, to reasonable accuracy, the transformation strain tensor and captures the latent heat and thermal hysteresis to within an order of magnitude.
Citation: V.S. Guthikonda, and R.S. Elliott (2010), "Erratum to: An effective interaction potential model for the shape memory alloy AuCd", Continuum Mechanics and Thermodynamics, 23(2), 177-183. DOI: 10.1007/s00161-010-0169-2.

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Notes: Listing found at https://openkim.org.
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Citation: P. Brommer, F. Gähler, and M. Mihalkovic̆ (2007), "Ordering and correlation of cluster orientations in CaCd6", Philosophical Magazine, 87(18-21), 2671-2677. DOI: 10.1080/14786430701361370.
Abstract: In order to study the low-temperature phase transition in CaCd6, which is attributed to a reordering of the innermost tetrahedral cluster shells, accurate Embedded-Atom-Method potentials are developed for this system. With these potentials, the ideal cluster structure and the couplings between neighbouring clusters are determined. From these data, an effective Hamiltonian for the cluster orientations is derived. The Hamiltonian is used in Monte Carlo simulations, which exhibit a sharp jump in the internal energy near the expected transition temperature.

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Notes: Listing found at https://openkim.org.
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Citation: X.W. Zhou, D.K. Ward, J.E. Martin, F.B. van Swol, J.L. Cruz-Campa, and D. Zubia (2013), "Stillinger-Weber potential for the II-VI elements Zn-Cd-Hg-S-Se-Te", Physical Review B, 88(8), 085309. DOI: 10.1103/physrevb.88.085309.
Abstract: Bulk and multilayered thin film crystals of II-VI semiconductor compounds are the leading materials for infrared sensing, γ-ray detection, photovoltaics, and quantum dot lighting applications. The key to achieving high performance for these applications is reducing crystallographic defects. Unfortunately, past efforts to improve these materials have been prolonged due to a lack of understanding with regards to defect formation and evolution mechanisms. To enable high-fidelity and high-efficiency atomistic simulations of defect mechanisms, this paper develops a Stillinger-Weber interatomic potential database for semiconductor compounds composed of the major II-VI elements Zn, Cd, Hg, S, Se, and Te. The potential's fidelity is achieved by optimizing all the pertinent model parameters, by imposing reasonable energy trends to correctly capture the transformation between elemental, solid solution, and compound phases, and by capturing exactly the experimental cohesive energies, lattice constants, and bulk moduli of all binary compounds. Verification tests indicate that our model correctly predicts crystalline growth of all binary compounds during molecular dynamics simulations of vapor deposition. Two stringent cases convincingly show that our potential is applicable for a variety of compound configurations involving all the six elements considered here. In the first case, we demonstrate a successful molecular dynamics simulation of crystalline growth of an alloyed (Cd0.28Zn0.68Hg0.04) (Te0.20Se0.18S0.62) compound on a ZnS substrate. In the second case, we demonstrate the predictive power of our model on defects, such as misfit dislocations, stacking faults, and subgrain nucleation, using a complex growth simulation of ZnS/CdSe/HgTe multilayers that also contain all the six elements considered here. Using CdTe as a case study, a comprehensive comparison of our potential with literature potentials is also made. Finally, we also propose unique insights for improving the Stillinger-Weber potential in future developments.

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Notes: This file was sent by Dr. Xiaowang Zhou (Sandia National Laboratories) and approved for distribution on 11 Sept. 2013. This file is compatible with LAMMPS and is intended to be used for elements and compounds of the Zn-Cd-Hg-S-Se-Te system (II-VI semiconductors).
File(s):
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Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2013--Zhou-X-W--Zn-Cd-Hg-S-Se-Te--LAMMPS--ipr1.
Link(s):
 
Citation: X.W. Zhou, M.E. Foster, F.B. van Swol, J.E. Martin, and B.M. Wong (2014), "Analytical Bond-Order Potential for the Cd-Te-Se Ternary System", The Journal of Physical Chemistry C, 118(35), 20661-20679. DOI: 10.1021/jp505915u.
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 performed to strictly ensure that our potential can simulate the correct crystalline growth of the ground-state structures for Cd, Te, and Se elements as well as CdTe, CdSe, and CdTe1–xSex compounds during molecular dynamics vapor deposition simulations. Extensive test simulation results clearly indicate that our new Cd–Te–Se potential has unique advantages over the existing literature potential involving Cd, Te, and Se elements.

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Notes: This file was taken from the August 22, 2018 LAMMPS distribution and listed as having been created by X.W. Zhou (Sandia)
File(s):
 
Citation: D.K. Ward, X.W. Zhou, B.M. Wong, F.P. Doty, and J.A. Zimmerman (2012), "Analytical bond-order potential for the cadmium telluride binary system", Physical Review B, 85(11), 115206. DOI: 10.1103/physrevb.85.115206.
Abstract: CdTe and Cd1−xZnxTe 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 (σ) and secondary (π) 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 σ- and π-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.

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Notes: This file was taken from the August 22, 2018 LAMMPS distribution and listed as having been created by D. Ward (Sandia)
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Citation: Z.Q. Wang, D. Stroud, and A.J. Markworth (1989), "Monte Carlo study of the liquid CdTe surface", Physical Review B, 40(5), 3129-3132. DOI: 10.1103/physrevb.40.3129.
Abstract: We study the liquid-vapor interface of CdTe by a Monte Carlo technique. The interatomic interactions are modeled by a combination of two-body and three-body potentials, using the form proposed by Stillinger and Weber, but with the parameters fitted to bulk atomization energies, lattice constants, and melting temperatures. The calculated heat of fusion and elastic constants agree well with experiments. The surface tension is calculated with a direct Monte Carlo evaluation of the free energy required to create the surface. The calculated surface tension is found to be about 220 ergs/cm2, in good agreement with experimental estimates. The surface region is found to be Cd rich, even though elemental Cd has a higher surface tension than elemental Te.

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Notes: This file was taken from the August 22, 2018 LAMMPS distribution.
File(s):
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Notes: Listing found at https://openkim.org. This KIM potential corresponds to the CdTe.sw distributed with the LAMMPS package, but the parameter file format is different.
Link(s):
 
Citation: D.K. Ward, X. Zhou, B.M. Wong, and F.P. Doty (2013), "A refined parameterization of the analytical Cd-Zn-Te bond-order potential", Journal of Molecular Modeling, 19(12), 5469-5477. DOI: 10.1007/s00894-013-2004-8.
Abstract: This paper reports an updated parameterization for a CdTe bond order potential. The original potential is a rigorously parameterized analytical bond order potential for ternary the Cd–Zn–Te systems. This potential effectively captures property trends of multiple Cd, Zn, Te, CdZn, CdTe, ZnTe, and Cd1-xZnxTe phases including clusters, lattices, defects, and surfaces. It also enables crystalline growth simulations of stoichiometric compounds/alloys from non-stoichiometric vapors. However, the potential over predicts the zinc-blende CdTe lattice constant compared to experimental data. Here, we report a refined analytical Cd–Zn–Te bond order potential parameterization that predicts a better CdTe lattice constant. Characteristics of the second potential are given based on comparisons with both literature potentials and the quantum mechanical calculations.

Notes: This is the second analytical BOP Cd-Zn-Te parameterization.

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Notes: This file was taken from the August 22, 2018 LAMMPS distribution and listed as having been created by X.W. Zhou (Sandia)
File(s):
Citation: D.K. Ward, X.W. Zhou, B.M. Wong, F.P. Doty, and J.A. Zimmerman (2012), "Analytical bond-order potential for the Cd-Zn-Te ternary system", Physical Review B, 86(24), 245203. DOI: 10.1103/physrevb.86.245203.
Abstract: Cd-Zn-Te ternary alloyed semiconductor compounds are key materials in radiation detection and photovoltaic applications. Currently, crystalline defects such as dislocations limit the performance of these materials. Atomistic simulations are a powerful method for exploring crystalline defects at a resolution unattainable by experimental techniques. To enable accurate atomistic simulations of defects in the Cd-Zn-Te systems, we develop a full Cd-Zn-Te ternary bond-order potential. This Cd-Zn-Te potential has numerous unique advantages over other potential formulations: (1) It is analytically derived from quantum mechanical theories and is therefore more likely to be transferable to environments that are not explicitly tested. (2) 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 parameterization. As a result, the potential captures 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. (3) Most importantly, this potential is validated to correctly predict the crystalline growth of the ground-state structures for Cd, Zn, Te elements as well as CdTe, ZnTe, and Cd1−xZnxTe compounds during highly challenging molecular dynamics vapor deposition simulations.

Notes: This is the first analytical BOP Cd-Zn-Te parameterization. Notes from Dr. Zhou "This was fitted to a theoretical CdTe lattice constant that is significantly larger than the experimental one. The later version (2013--Ward-D-K-Zhou-X-Wong-B-M-Doty-F-P--Cd-Te-Zn) was fitted to the experimental lattice constant."

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Notes: This file was taken from the August 22, 2018 LAMMPS distribution and listed as having been created by X.W. Zhou (Sandia)
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Date Created: October 5, 2010 | Last updated: June 09, 2022