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

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.

preprint2009arXivOpen access
C. AskerU. KargénL. DubrovinskyI. A. Abrikosov
physics.geo-ph
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Open access4 authors1 topic
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C. AskerU. KargénL. DubrovinskyI. A. Abrikosov

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