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: 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."
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):