Calculation update! New properties have been added to the website for dislocation monopole core structures, dynamic relaxes of both crystal and liquid phases, and melting temperatures! Currently, the results for these properties predominately focus on EAM-style potentials, but the results will be updated for other potentials as the associated calculations finish. Feel free to give us feedback on the new properties so we can improve their representations as needed.
Warning! Note that elemental potentials taken from alloy descriptions may not work well for the pure species. This is particularly true if the elements were fit for compounds instead of being optimized separately. As with all interatomic potentials, please check to make sure that the performance is adequate for your problem.
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.
See Computed Properties 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):
This page displays computed properties for the SW_WangStroudMarkworth_1989_CdTe__MO_786496821446_001 implementation of the 1989--Wang-Z-Q-Stroud-D-Markworth-A-J--Cd-Te potential. Computed values for other implementations can be seen by clicking on the links below: