Melting simulation methods are of crucial importance to determining melting temperature of materials efficiently.A high-efficiency melting simulation method saves much simulation time and computational resources.To co...Melting simulation methods are of crucial importance to determining melting temperature of materials efficiently.A high-efficiency melting simulation method saves much simulation time and computational resources.To compare the efficiency of our newly developed shock melting(SM)method with that of the well-established two-phase(TP)method,we calculate the high-pressure melting curve of Au using the two methods based on the optimally selected interatomic potentials.Although we only use 640 atoms to determine the melting temperature of Au in the SM method,the resulting melting curve accords very well with the results from the TP method using much more atoms.Thus,this shows that a much smaller system size in SM method can still achieve a fully converged melting curve compared with the TP method,implying the robustness and efficiency of the SM method.展开更多
基金Supported by the National Natural Science Foundation of China under Grant No.41574076the NSAF of China under Grant No.U1230201/A06the Young Core Teacher Scheme of Henan Province under Grant No.2014GGJS-108
文摘Melting simulation methods are of crucial importance to determining melting temperature of materials efficiently.A high-efficiency melting simulation method saves much simulation time and computational resources.To compare the efficiency of our newly developed shock melting(SM)method with that of the well-established two-phase(TP)method,we calculate the high-pressure melting curve of Au using the two methods based on the optimally selected interatomic potentials.Although we only use 640 atoms to determine the melting temperature of Au in the SM method,the resulting melting curve accords very well with the results from the TP method using much more atoms.Thus,this shows that a much smaller system size in SM method can still achieve a fully converged melting curve compared with the TP method,implying the robustness and efficiency of the SM method.
