中国物理B ›› 2009, Vol. 18 ›› Issue (12): 5259-5266.doi: 10.1088/1674-1056/18/12/024

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

李辉1, 宋西贵1, 张洁1, 张景祥2   

  1. (1)Key Lab of Liquid Structure and Heredity of Materials, Ministry of Education, School of Materials Science and Engineering, Shandong University, Jinan 250061, China; (2)Key Lab of Liquid Structure and Heredity of Materials, Ministry of Education, School of Materials Science and Engineering, Shandong University, Jinan 250061, China;School of Information Science and Engineering, University of Jinan, Jinan 250022, China
  • 收稿日期:2008-12-02 修回日期:2009-02-11 出版日期:2009-12-20 发布日期:2009-12-20
  • 基金资助:
    Project supported partially by National Natural Science Foundation of China (Grant Nos 50831003 and 50871062) and the National Basic Research Program of China (Grant No 2007CB613901), Natural Science Fund for Distinguished Young Scholars of Shandong Provi

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

Zhang Jing-Xiang(张景祥)a)b)†, Li Hui(李辉)a), Song Xi-Gui(宋西贵)a), and Zhang Jie(张洁)a)   

  1. a Key Lab of Liquid Structure and Heredity of Materials, Ministry of Education, School of Materials Science and Engineering, Shandong University, Jinan 250061, China; b School of Information Science and Engineering, University of Jinan, Jinan 250022, China
  • Received:2008-12-02 Revised:2009-02-11 Online:2009-12-20 Published:2009-12-20
  • Supported by:
    Project supported partially by National Natural Science Foundation of China (Grant Nos 50831003 and 50871062) and the National Basic Research Program of China (Grant No 2007CB613901), Natural Science Fund for Distinguished Young Scholars of Shandong Provi

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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.

Abstract: 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.

Key words: interatomic potential, Ag--Rh alloy, inverse Monte Carlo, x-ray diffraction

中图分类号:  (Computer simulation of liquid structure)

  • 61.20.Ja
61.25.Mv (Liquid metals and alloys)