Inverse Monte Carlo study on effective interaction potential of Ag-Rh alloy from pair correlation functions  

作　　者：张景祥 李辉 宋西贵 张洁 

机构地区：[1]Key Lab of Liquid Structure and Heredity of Materials,Ministry of Education,School of Materials Science and Engineering,Shandong University [2]School of Information Science and Engineering,University of Jinan

出　　处：《Chinese Physics B》2009年第12期5259-5266,共8页中国物理B（英文版）

基　　金：Project supported partially by National Natural Science Foundation of China (Grant Nos 50831003 and 50871062);the National Basic Research Program of China (Grant No 2007CB613901);Natural Science Fund for Distinguished Young Scholars of Shandong Province (Grant No JQ200817);National Science Fund for Distinguished Young Scholars (Grant No 50625101)

摘　　要：This paper presents an inverse Monte Carlo method to reconstruct pair interaction potential from pair correlation function. This approach adopts an iterative algorithm on interaction potential to fit known pair correlation function by compelling deviations of canonical average to meet with Hamiltonian parameters on a basis of statistical mechanism. The effective interaction potential between particles in liquid Ag Rh alloys has been calculated with the inverse Monte Carlo method. It demonstrates an effective and simple way to obtain the effective potential of complex melt systems.This paper presents an inverse Monte Carlo method to reconstruct pair interaction potential from pair correlation function. This approach adopts an iterative algorithm on interaction potential to fit known pair correlation function by compelling deviations of canonical average to meet with Hamiltonian parameters on a basis of statistical mechanism. The effective interaction potential between particles in liquid Ag Rh alloys has been calculated with the inverse Monte Carlo method. It demonstrates an effective and simple way to obtain the effective potential of complex melt systems.

关 键 词：interatomic potential Ag Rh alloy inverse Monte Carlo x-ray diffraction 

分 类 号：O481[理学—固体物理]