BARC/PUB/2015/0109

 
 

Stability of iron crystal structures at 0.3-1.5 TPa

 
     
 
Author(s)

Godwal, B. K.; Gonzalez-Cataldo, F.; Verma, A. K.; Stixrude, L.; Jeanloz, R.
(HP&SRPD)

Source

Earth & Planetary Science Letters, 2015. Vol. 409: pp. 299-306

ABSTRACT

Ab initio molecular dynamics simulations carried out for tetragonal and orthorhombic distortions of iron closely follow the results of static-lattice electronic-structure calculations in revealing that the body-centered cubic (bcc) phase of Fe is mechanically unstable at pressures of 0.3–1.5 TPa and temperatures up to 7000 K. Crystal-structural instabilities originate in the static lattice for the bcc configuration, and are consistent with recent results from both static and dynamic high-pressure experiments. Both theory and experiment thus show that the close-packed (hexagonal, hcp and face-centered cubic, fcc) crystal structures of iron are those relevant to the cores of Earth-like planets.

 
 
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