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)
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
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.
Received: 02 December 2008
Revised: 11 February 2009
Accepted manuscript online:
Fund: 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
Cite this article:
Zhang Jing-Xiang(张景祥), Li Hui(李辉), Song Xi-Gui(宋西贵), and Zhang Jie(张洁) Inverse Monte Carlo study on effective interaction potential of Ag--Rh alloy from pair correlation functions 2009 Chin. Phys. B 18 5259
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