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Inverse Monte Carlo study on effective interaction potential of Ag--Rh alloy from pair correlation functions |
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| Authors: | Zhang Jing-Xiang Li Hui Song Xi-Gui Zhang Jie |
| Affiliation: | 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 |
| Abstract: | This paper presents an inverse Monte Carlo method toreconstruct pair interaction potential from pair correlationfunction. This approach adopts an iterative algorithm on interactionpotential to fit known pair correlation function by compellingdeviations of canonical average to meet with Hamiltonian parameterson a basis of statistical mechanism. The effective interactionpotential between particles in liquid Ag--Rh alloys has beencalculated with the inverse Monte Carlo method. It demonstrates aneffective and simple way to obtain the effective potential ofcomplex melt systems. |
| Keywords: | interatomic potential Ag--Rh alloy inverse Monte Carlo x-ray diffraction |
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