ReaxFF reactive force field for molecular dynamics simulations of liquid Cu and Zr metals

H S Huang; L Q Ai; A C T van Duin; M Chen; Y J Lü

doi:10.1063/1.5112794

ReaxFF reactive force field for molecular dynamics simulations of liquid Cu and Zr metals

J Chem Phys. 2019 Sep 7;151(9):094503. doi: 10.1063/1.5112794.

Authors

H S Huang¹, L Q Ai², A C T van Duin³, M Chen², Y J Lü¹

Affiliations

¹ School of Physics, Beijing Institute of Technology, Beijing 100081, People's Republic of China.
² Department of Engineering Mechanics, Center for Nano and Micro Mechanics, Tsinghua University, Beijing 100084, People's Republic of China.
³ Department of Mechanical and Nuclear Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, USA.

PMID: 31492056
DOI: 10.1063/1.5112794

Abstract

We develop a ReaxFF reactive force field used for the molecular dynamics simulations of thermophysical properties of liquid Cu and Zr metals. The ReaxFF parameters are optimized by fitting to the first-principles density-functional calculations on the equations of state for bulk crystal structures and surface energies. To validate the force field, we compare the ReaxFF results with those from experiments and embedded-atom-method (EAM) potentials. We demonstrate that the present ReaxFF force field well represents structural characteristics and diffusion behaviors of elemental Cu and Zr up to high-temperature liquid regions. It reasonably reproduces the thermodynamic processes associated with crystal-liquid interface. In particular, the equilibrium melting temperatures show better agreement with experimental measurements than the results from EAM potentials. The ReaxFF reactive force field method exhibits a good transferability to the nonreactive processes of liquid systems.