期刊名称：Computational Methods in Science and Technology
印刷版ISSN：1505-0602
出版年度：2019
卷号：25
期号：2
页码：105-116
DOI：10.12921/cmst.2019.0000018
出版社：Poznan Supercomputing and Networking Center
摘要：The thermophysical properties of metal alloys are often investigated via molecular dynamics (MD) simulations. An exact and reliable estimation of the thermophysical parameters from the MD data requires a properly and carefully elaborated methodology. In this paper, an improved two-phase sandwich method for the determination of the metal melting temperature is proposed, based on the solid-liquid equilibrium theory. The new method was successfully implemented using the LAMMPS software and the C 11 Standard Libraries and then applied to aluminum and copper systems. The results show that the proposed procedure allows more precise calculations of the melting temperature than the widely used onephase boundary methods.
