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

• We have ca1culated 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 e1astic anisotropy increases, and the effect is higher at higher pressures.

Keyword

Ab initio

Elasticity

equation of state

iron

magnesium

Earths inner core

Pressure

NATURAL SCIENCES

NATURVETENSKAP

Publication and Content Type

ref (subject category)

art (subject category)