Classical interatomic potential for orthorhombic uranium

Yangzhong Li, Tzu Ray Shan, Tao Liang, Susan B. Sinnott, Simon R. Phillpot

Research output: Contribution to journalArticlepeer-review

26 Scopus citations

Abstract

A classical interatomic potential for uranium metal is derived within the framework of the charge optimized many body (COMB) formalism. The potential is fitted with a database obtained from experiment and density functional theory (DFT) calculations. The potential correctly predicts orthorhombic α-U to be the ground state. Good agreement with experimental values is obtained for the lattice parameters, nearest neighbor distances, and elastic constants. Molecular dynamics simulations also correctly show the anisotropy in the coefficient of thermal expansion and the temperature dependence of the nearest neighbor distances.

Original languageEnglish (US)
Article number235403
JournalJournal of Physics Condensed Matter
Volume24
Issue number23
DOIs
StatePublished - Jun 13 2012

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics

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