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.
Original language | English (US) |
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Article number | 094503 |
Journal | Journal of Chemical Physics |
Volume | 151 |
Issue number | 9 |
DOIs | |
State | Published - Sep 7 2019 |
All Science Journal Classification (ASJC) codes
- General Physics and Astronomy
- Physical and Theoretical Chemistry