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

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13 Scopus citations

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 languageEnglish (US)
Article number094503
JournalJournal of Chemical Physics
Volume151
Issue number9
DOIs
StatePublished - Sep 7 2019

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

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