465 / 2019-03-15 13:24:38

Investigation on the efficiency and accuracy of methods for calculating melting curve by molecular dynamic simulation

Molecular dynamics; melting temperature; free energy

全体主题 > High Pressure Physics and Materials Science

Finding the efficient and accurate schemes to calculate the melting temperature is important for molecular dynamics simulation. We proposed a modified voids method which is based on the heterogeneous nucleation to validly calculate the melting temperature from solid-liquid coexistence state. It decreases the degree of superheating in the conventional voids method. We compared the efficiency and accuracy of four methods(the modified voids method, the hysteresis method, two phase coexistence method and the Frenkel-Ladd path method) for copper in detail. For the Frenkel-Ladd path method, the calculated melting curve is good agreement with the experiments. For the modified voids method, not only the calculation efficiency is the highest, but also the calculation precision is consistent with the Frenkel-Ladd path method