Transferability of interatomic potentials in predicting the temperature dependency of elastic constants for titanium, zirconium and magnesium

摘要

We present our investigation of the current state of the art for the transferability of molecular dynamics (MD) interatomic potentials for high temperature simulations of material processes in terms of elastic constants. With the current advancement of computer power, nanoscale computational models such as MD have the potential to accelerate optimization and development of high temperature material processes provided a robust and transferable interatomic potential. Temperature dependency of elastic constants, despite the low temperature elastic constants, is not commonly used as one of the target material properties to develop interatomic potentials for metals; thus, it is a reliable index to determine the transferability of interatomic potentials for high temperature simulations. We consider all five independent elastic constants and their temperature dependency as an index for our evaluations of available interatomic potentials for titanium (Ti), zirconium (Zr), and magnesium (Mg) as representative metals with a relatively complex crystal structure (hcp). The calculated elastic constants and their deviation from their corresponding experimental values are presented. We provide a through discussion on the transferability of each potential and summarize with the most suitable potentials for high temperature material process simulations for each considered material.