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