Model interatomic potential for simulations in selenium.
Model interatomic potential for simulations in selenium.
复制标题
模拟硒中的原子间势模型。
DOI：
10.1103/physrevb.53.6165
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发表时间：
1996
期刊：
影响因子：
--
通讯作者：
Schober
中科院分区：
文献类型：
--
作者：
Oligschleger;Jones;Reimann;Schober
一个三体，有效的原子间相互作用势描述硒。该形式与Stillinger和Weber用于硫的形式相似，并且参数是使用Se团簇~Se 2-Se 8）的结构和能量来确定的，这些结构和能量从实验和密度泛函计算中已知，并且使用各种晶相的数据来改进。潜在的再现硒分子和晶体的主要结构和动力学特征，我们给不同的硒相的结构，结合能，振动和弹性常数的结果。
A three-body, effective interatomic potential is described for selenium. The form is similar to that used for sulfur by Stillinger and Weber, and the parameters are determined using the structures and energies of Se clusters ~Se 2-Se 8), known from experiment and density functional calculations, and refined using data for various crystal phases. The potential reproduces the main structural and dynamical features of Se molecules and crystals, and we give results for structures, binding energies, vibrations, and elastic constants of different Se phases.