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Instability of the body-centered tetragonal phase of iron under extreme conditions
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.ORCID iD: 0000-0001-7531-3210
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
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2009 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 79, no 13Article in journal (Refereed) Published
Abstract [en]

The influence of the tetragonal and orthorhombic axial distortions on the body-centered cubic (bcc) phase of Fe at extreme conditions has been studied by means of first-principles calculations. We unambigiously demonstrate that the energy minimum corresponding to the body-centered tetragonal (bct) (c/a approximate to 0.9) structure, previously found in Fe upon the axial tetragonal distortion of the bcc phase along the Bain's path under compression at zero temperature, is an artifact of the structural constraint. When the bcc structure is examined using the orthorhombic distortion involving the tetragonal distortion as a particular case, the bct (c/a approximate to 0.9) structural framework represents a saddle point between two mirrored face-centered cubic minima rather than a local minimum. Therefore we conclude that there is no ground to emphasize on possible thermal stabilization of the bct structure with a particular c/a ratio apart from the whole family of structures obtained by tetragonal, orthorhombic, or another type of axial distortions.

Place, publisher, year, edition, pages
2009. Vol. 79, no 13
Keyword [en]
ab initio calculations, crystal structure, high-pressure solid-state, phase transformations, iron, thermal stability, earth-core conditions, situ x-ray, brillouin-zone integrations, augmented-wave method, high-pressure, inner-core, in-situ, cubic phase, atomistic simulation, energy calculations
Identifiers
URN: urn:nbn:se:kth:diva-18407DOI: 10.1103/PhysRevB.79.132106ISI: 000265942800006Scopus ID: 2-s2.0-66049102983OAI: oai:DiVA.org:kth-18407DiVA: diva2:336454
Note
QC 20100525Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2017-12-12Bibliographically approved

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Belonoshko, Anatoly B.

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