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Molybdenum at high pressure and temperature: Melting from another solid phase
KTH, School of Engineering Sciences (SCI), Theoretical Physics, Condensed Matter Theory.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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2008 (English)In: Physical Review Letters, ISSN 0031-9007, Vol. 100, no 13Article in journal (Refereed) Published
Abstract [en]

The Gibbs free energies of bcc and fcc Mo are calculated from first principles in the quasiharmonic approximation in the pressure range from 350 to 850 GPa at room temperatures up to 7500 K. It is found that Mo, stable in the bcc phase at low temperatures, has lower free energy in the fcc structure than in the bcc phase at elevated temperatures. Our density-functional-theory-based molecular dynamics simulations demonstrate that fcc melts at higher than bcc temperatures above 1.5 Mbar. Our calculated melting temperatures and bcc-fcc boundary are consistent with the Mo Hugoniot sound speed measurements. We find that melting occurs at temperatures significantly above the bcc-fcc boundary. This suggests an explanation of the recent diamond anvil cell experiments, which find a phase boundary in the vicinity of our extrapolated bcc-fcc boundary.

Place, publisher, year, edition, pages
2008. Vol. 100, no 13
Keyword [en]
molecular-dynamics simulation, brillouin-zone integrations, augmented-wave method, equation-of-state, shock compression, transition-metals, mo, iron, cr, perovskite
URN: urn:nbn:se:kth:diva-17434DOI: 10.1103/PhysRevLett.100.135701ISI: 000254670300049ScopusID: 2-s2.0-41749111971OAI: diva2:335478
QC 20100525Available from: 2010-08-05 Created: 2010-08-05Bibliographically approved

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Belonoshko, Anatoly B.Johansson, Börje
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