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The Study on the Structure of Pure Iron Under A High Pressure of 100GPa
2017
Advances in Materials
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Using a new crystal structure prediction software CALYPSO (Crystal Structure Analysis by Particle Swarm Optimization), a new phase F222 of pure iron was obtained in a high pressure of 100GPa, which is different to δ-Fe, γ-Fe, α-Fe, the structure is a orthogonal structure, with this structure, the element Fe has the lattice parameters a=1.8459, b=10.6604, c=3.7637, α=β=γ=90°. The electric structures of the element Fe with F222 structure have also been studied, and the results of density of states revealed that the element Fe is a non-magnet.
doi:10.11648/j.am.20170602.11
fatcat:s2ojfy7nhjeehkedpace2wukci