High Pressure Physics Laboratory, Department of Physics, Barkatullah University, Bhopal 462026, India.
J Mol Model. 2011 Dec;17(12):3057-62. doi: 10.1007/s00894-011-0980-0. Epub 2011 Mar 1.
In the present paper, we report an investigation into the high-pressure structural phase transition of rare earth antimonides (DySb and ErSb). A modified interaction potential model (MIPM) (including the covalency effect) has been developed. Phase transition pressures are associated with a sudden collapse in volume, indicating the occurrence of a first order phase transition. At compressed volumes, these compounds are found in the CsCl phase. The phase transition pressures and associated volume collapses obtained from the potential model developed here show a generally better agreement with available experimental data than others available in the literature. The elastic constants and bulk modulus are also reported. Our results are, in general, in good agreement with experimental and theoretical data where available, and provide predictions where data are unavailable.
在本文中，我们报告了对稀土锑化物（DySb 和 ErSb）高压结构相变的研究。我们开发了一种改进的相互作用势能模型（包括共价键效应）。相变压力与体积的突然坍塌有关，表明发生了一级相变。在压缩体积下，这些化合物处于 CsCl 相中。与文献中其他可用模型相比，从我们开发的势能模型得到的相变压力和相关的体积坍塌与可用的实验数据具有更好的一致性。弹性常数和体弹性模量也被报道。我们的结果与现有实验和理论数据总体上一致，并在没有数据的情况下进行了预测。
