The melting point of lithium: An orbital-free first-principles molecular dynamics study

Mohan Chen, Linda Hung, Chen Huang, Junchao Xia, Emily A. Carter

Research output: Contribution to journalArticle

23 Scopus citations

Abstract

The melting point of liquid lithium near zero pressure is studied with large-scale orbital-free first-principles molecular dynamics (OF-FPMD) in the isobaric-isothermal ensemble. We adopt the Wang-Govind-Carter (WGC) functional as our kinetic energy density functional (KEDF) and construct a bulk-derived local pseudopotential (BLPS) for Li. Our simulations employ both the heat-until-melts method and the coexistence method. We predict 465 K as an upper bound of the melting point of Li from the heat-until-melts method, while we predict 434 K as the melting point of Li from the coexistence method. These values compare well with an experimental melting point of 453 K at zero pressure. Furthermore, we calculate a few important properties of liquid Li including the diffusion coefficients, pair distribution functions, static structure factors, and compressibilities of Li at 470 K and 725 K in the canonical ensemble. Our theoretically-obtained results show good agreement with known experimental results, suggesting that OF-FPMD using a non-local KEDF and a BLPS is capable of accurately describing liquid metals.

Original languageEnglish (US)
Pages (from-to)3448-3456
Number of pages9
JournalMolecular Physics
Volume111
Issue number22-23
DOIs
StatePublished - Dec 1 2013

All Science Journal Classification (ASJC) codes

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Keywords

  • Liquid lithium
  • Melting temperature
  • Molecular dynamics
  • Orbital-free density functional theory
  • Superheating effect

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