基于双原子模型的原子间相互作用势能数值分析

Numerical Analysis of Interaction Potential Energy of Atoms Based on Two-atom Model

以双原子模型为例对原子间相互作用势能进行非线性分析,研究势能参数和势能展开项对相互作用势能及相互作用力的影响规律.结果表明,随着吸引能指数和吸引能系数的增大,平衡态原子间距减小,抗张强度和弹性模量均增大;随排斥能指数的增大,原子平衡间距增大,抗张强度和弹性模量增大;随排斥能系数的增大,原子平衡间距增大,抗张强度和弹性模量均减小.原子间相互作用势能随势能展开项项数的增加原子平衡间距不变,弹性模量增大.

In this paper,based on two-atom model,the interaction potential energy between atoms is analyzed nonlinearly. The influence of potential energy parameters and potential energy expansion on the interaction potential energy and interaction force is studied. The results show the equilibrium atomic distance decreases and the tensile strength and elastic modulus increase with the increasing of the attracting energy index and the attracting energy coefficient. The equilibrium space between atoms increases and the tensile strength and elastic modulus increase with the increasing of repulsive energy index. The balance space of atomic increases and the tensile strength and elastic modulus decrease with the increasing of repulsive energy coefficient. The equilibrium spacing of the interaction potential energy of atoms is constant with the increasing of the number of expansion terms,but the elastic modulus increases.