Equation of state of solid, liquid and gaseous tantalum from first principles

Ljubomir Miljacic, Steven Demers, Qi Jun Hong, Axel Van De Walle

Research output: Contribution to journalArticlepeer-review

13 Scopus citations

Abstract

We present ab initio calculations of the phase diagram and the equation of state of Ta in a wide range of volumes and temperatures, with volumes from 9 to 180 Å3/atom, temperature as high as 20 000 K, and pressure up to 7 Mbars. The calculations are based on first principles, in combination with techniques of molecular dynamics, thermodynamic integration, and statistical modeling. Multiple phases are studied, including the solid, fluid, and gas single phases, as well as two-phase coexistences. We calculate the critical point by direct molecular dynamics sampling, and extend the equation of state to very low density through virial series fitting. The accuracy of the equation of state is assessed by comparing both the predicted melting curve and the critical point with previous experimental and theoretical investigations.

Original languageEnglish (US)
Pages (from-to)133-143
Number of pages11
JournalCalphad: Computer Coupling of Phase Diagrams and Thermochemistry
Volume51
DOIs
StatePublished - Dec 1 2015
Externally publishedYes

Keywords

  • Density functional theory
  • Equation of state
  • Tantalum

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)
  • Computer Science Applications

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