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 carefullyelaborated methodology. In this paper, an improved two-phase sandwich method for the determination of the metal meltingtemperature is proposed, based on the solid-liquid equilibrium theory. The new method was successfully implemented usingthe LAMMPS software and the C++11 Standard Libraries and then applied to aluminum and copper systems. The resultsshow that the proposed procedure allows more precise calculations of the melting temperature than the widely used one-phase boundary methods.
Authors
Additional information
- DOI
- Digital Object Identifier link open in new tab 10.12921/cmst.2019.0000018
- Category
- Publikacja w czasopiśmie
- Type
- artykuły w czasopismach
- Language
- angielski
- Publication year
- 2019
