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High-pressure melting curve of platinum from ab initio Z method
KTH, School of Engineering Sciences (SCI), Theoretical Physics, Condensed Matter Theory.ORCID iD: 0000-0001-7531-3210
KTH, School of Engineering Sciences (SCI), Theoretical Physics, Condensed Matter Theory.ORCID iD: 0000-0002-2076-5911
2012 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 85, no 17, 174104- p.Article in journal (Refereed) Published
Abstract [en]

Pt is widely used as a standard in high-pressure high-temperature experiments. The available experimental and theoretical data on Pt thermal stability is not consistent. We address the issue of high-pressure Pt melting by ab initio molecular dynamics. We demonstrate a remarkable consistency of our computed melting curve with the experimental data by N. R. Mitra, D. L. Decker, and H. B. Vanfleet [Phys. Rev. 161, 613 (1967)]. The extrapolation of their data, based on the Simon equation, nearly coincides with our ab initio computed melting curve. We propose the Pt melting curve in the form P-m(kbar) = 443.0[(T/T-m)(1.14) - 1].

Place, publisher, year, edition, pages
2012. Vol. 85, no 17, 174104- p.
Keyword [en]
MOLECULAR-DYNAMICS SIMULATIONS, BRILLOUIN-ZONE INTEGRATIONS, TOTAL-ENERGY CALCULATIONS, AUGMENTED-WAVE METHOD, BASIS-SET, EQUATION, METALS, GRAPHITE, TEMPERATURE, STABILITY
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:kth:diva-96441DOI: 10.1103/PhysRevB.85.174104ISI: 000303652700001Scopus ID: 2-s2.0-84861163980OAI: oai:DiVA.org:kth-96441DiVA: diva2:531034
Funder
Swedish Research Council
Note
QC 20120605Available from: 2012-06-05 Created: 2012-06-04 Last updated: 2017-12-07Bibliographically approved

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Belonoshko, Anatoly B.Rosengren, Anders

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