Molecular dynamics simulation was carried out to investigate the liquid andamorphous microstructures of binary Ag_x-Rh_((100-x)) (x = 25, 50, 75 in atom fraction) alloys.Segregation feature of homogeneous interatomic ...Molecular dynamics simulation was carried out to investigate the liquid andamorphous microstructures of binary Ag_x-Rh_((100-x)) (x = 25, 50, 75 in atom fraction) alloys.Segregation feature of homogeneous interatomic binding of Ag-Rh liquid was found and probed, whichcan be retained into amorphous solids upon rapid cooling. Homogeneous binding may occur when thedifference in the elemental atomic sizes is less than 10%. The icosahedra in liquid before theformation of amorphous state exist in a stable state and the network formed by 1551-clusters inmolten alloys would inhibit the crystallization and diffusion of atoms. A higher degree of1551-clusters will be favorable to form metallic glasses.展开更多
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 correl...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.展开更多
基金This work is financially supported by the National Natural Science Foundation of China (No. 50071028)the Natural Science Foundation of Shandong Province (No. L2000F01)
文摘Molecular dynamics simulation was carried out to investigate the liquid andamorphous microstructures of binary Ag_x-Rh_((100-x)) (x = 25, 50, 75 in atom fraction) alloys.Segregation feature of homogeneous interatomic binding of Ag-Rh liquid was found and probed, whichcan be retained into amorphous solids upon rapid cooling. Homogeneous binding may occur when thedifference in the elemental atomic sizes is less than 10%. The icosahedra in liquid before theformation of amorphous state exist in a stable state and the network formed by 1551-clusters inmolten alloys would inhibit the crystallization and diffusion of atoms. A higher degree of1551-clusters will be favorable to form metallic glasses.
基金Project supported partially by National Natural Science Foundation of China (Grant Nos 50831003 and 50871062)the National Basic Research Program of China (Grant No 2007CB613901)+1 种基金Natural Science Fund for Distinguished Young Scholars of Shandong Province (Grant No JQ200817)National Science Fund for Distinguished Young Scholars (Grant No 50625101)
文摘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.
