× 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.

× Updated! Potentials that share interactions are now listed as related models.

2013--Ward-D-K-Zhou-X-Wong-B-M-Doty-F-P--Cd-Te-Zn

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 Cd_1-xZn_xTe 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.

LAMMPS pair_style bop (2013--Ward-D-K--Cd-Te-Zn--LAMMPS--ipr1)

See Computed Properties
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):

CdZnTe_v2.bop.table