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

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

2003-07-24

arxiv.org/abs/cond-mat/0307621v1

Physics

Condensed Matter

Materials Science

11 pages 9 figs

Scientific paper

10.1103/PhysRevB.68.214104

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.

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