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First-principles thermodynamics of transition metals: W, NiAl, and PdTi

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Original languageEnglish
Article number214104
Pages (from-to)-
Number of pages7
JournalPhysical Review B: Condensed Matter and Materials Physics
Volume68
Issue number21
DOIs
Publication statusPublished - Dec 2003

Abstract

We apply the pseudopotential density-functional-perturbation theory approach along with the quasiharmonic approximation to calculate the thermal expansion of tungsten and two important metallic alloys NiAl and PdTi. We derive the theory for anisotropic crystal structures and test the approximation that the anisotropic effects of thermal expansion are equivalent to negative pressure-this simplifies the calculation enormously for complex structures. Throughout, we find excellent agreement with experimental results.

    Research areas

  • FUNCTIONAL PERTURBATION-THEORY, THERMAL-EXPANSION, POINT-DEFECT, DENSITY, ENERGIES

ID: 1279357