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Ab initio calculations of hcp and bcc Fe at extreme conditions
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. KTH, School of Engineering Sciences (SCI), Physics.ORCID iD: 0000-0001-7531-3210
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. Uppsala University, Sweden .
2009 (English)In: High Temperatures-High Pressures, ISSN 0018-1544, E-ISSN 1472-3441, Vol. 38, no 1, 37-42 p.Article in journal (Refereed) Published
Abstract [en]

The determination of the Fe phase stabilities at low pressures and temperatures is fairly uncontroversial from experiments and theoretical calculations. However, at extreme conditions, it is still a polemic subject. In this work, the properties of hexagonal close-packed and body-centered cubic Fe have been studied by means of ab initio molecular dynamics (AIMD) within the framework of density functional theory (DFT). For the hcp Fe, the calculations regarding the equation of state (EOS) agree well with both experiment and previous calculations. From stress tensor analysis, the bcc phase shows a deviation from the stability region at approximately P = 230 GPa, T = 2600 K.

Place, publisher, year, edition, pages
2009. Vol. 38, no 1, 37-42 p.
Keyword [en]
bcc, Fe, hcp, Molecular dynamics, Pressure, Stress
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Identifiers
URN: urn:nbn:se:kth:diva-151277Scopus ID: 2-s2.0-77949384447OAI: oai:DiVA.org:kth-151277DiVA: diva2:747551
Note

QC 20140917

Available from: 2014-09-17 Created: 2014-09-16 Last updated: 2017-12-05Bibliographically approved

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Belonoshko, Anatoly B.

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