A refined parameterization of the analytical Cd–Zn–Te bond-order potential

被引：0
作者：
Donald K. Ward
Xiaowang Zhou
Bryan M. Wong
F. Patrick Doty
机构：
[1] Sandia National Laboratories,Radiation and Nuclear Detection Materials and Analysis Department
[2] Sandia National Laboratories,Mechanics of Materials Department
[3] Drexel University,Department of Chemistry and Department of Materials Science and Engineering
来源：
Journal of Molecular Modeling | 2013年 / 19卷
关键词：
Cadmium zinc telluride; Molecular dynamics; Bond-order potential;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
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.
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页码：5469 / 5477
页数：8
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