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An ab initio study of S-substituted iron-nickel-silicon alloy at the Earth's inner core pressure
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.ORCID iD: 0000-0003-2832-3293
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2008 (English)In: High Pressure Research, ISSN 0895-7959, Vol. 28, no 4, 437-441 p.Article in journal (Refereed) Published
Abstract [en]

The thermodynamic stability of S-substituting Si into a bcc Fe0.80Ni0.05SxSi(0.15-x) random alloy, with x=0.025 n (n=0-- 4), was investigated up to 350GPa by using an ab initio density functional method based on the full charge density-exact muffin-tin orbital-coherent potential approximation scheme. From the analysis of the calculated H values, we suggest that the FeNiSSi stoichiometry with zero sulphur content always behaves as the most stable system along the whole pressure range of 0-350GPa. As a general tendency, we found that the alloys with 6.8-8.1wt.% Si are energetically more stable than those with lower silicon content, thus supporting the dissolution mechanism for the Earth's inner core compositional model.

Place, publisher, year, edition, pages
2008. Vol. 28, no 4, 437-441 p.
Keyword [en]
Earth's core composition, high-pressure, FeNiSSi alloys, DFT, EMTO, CPA, centered-cubic iron, approximation
URN: urn:nbn:se:kth:diva-18054DOI: 10.1080/08957950802497323ISI: 000261736600003ScopusID: 2-s2.0-57649229728OAI: diva2:336100
QC 20100525Available from: 2010-08-05 Created: 2010-08-05Bibliographically approved

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