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

Research output: Contribution to journalArticlepeer-review

11 Scopus citations


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 languageEnglish (US)
Article number094503
JournalJournal of Chemical Physics
Issue number9
StatePublished - Sep 7 2019

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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