Equation of state and elastic properties of face-centered-cubic FeMg alloy at ultrahigh pressures from first-principles

Details Equation of state and elastic properties of face-centered-cubic FeMg alloy at ultrahigh pressures from first-principles Equation of state and elastic properties of face-centered-cubic FeMg alloy at ultrahigh pressures from first-principles

2009-10-30

arxiv.org/abs/0910.5854v1

Physics

Geophysics

6 figures

Scientific paper

We have calculated the equation of state and elastic properties of face-centered cubic Fe and Fe-rich FeMg alloy at ultrahigh pressures from first principles using the Exact Muffin-Tin Orbitals method. The results show that adding Mg into Fe influences strongly the equation of state, and cause a large degree of softening of the elastic constants, even at concentrations as small as 1-2 at. %. Moreover, the elastic anisotropy increases, and the effect is higher at higher pressures.

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