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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 and Zhang Jie |
| Institution: | 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 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. |
| Keywords: | interatomic potential Ag--Rh alloy inverse Monte Carlo x-ray diffraction |
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