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High-pressure melting of molybdenum
KTH, Superseded Departments, Physics.ORCID iD: 0000-0001-7531-3210
KTH, Superseded Departments, Materials Science and Engineering.
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2004 (English)In: Physical Review Letters, ISSN 0031-9007, E-ISSN 1079-7114, Vol. 92, no 19Article in journal (Refereed) Published
Abstract [en]

The melting curve of the body-centered cubic (bcc) phase of Mo has been determined for a wide pressure range using both direct ab initio molecular dynamics simulations of melting as well as a phenomenological theory of melting. These two methods show very good agreement. The simulations are based on density functional theory within the generalized gradient approximation. Our calculated equation of state of bcc Mo is in excellent agreement with experimental data. However, our melting curve is substantially higher than the one determined in diamond anvil cell experiments up to a pressure of 100 GPa. An explanation is suggested for this discrepancy.

Place, publisher, year, edition, pages
2004. Vol. 92, no 19
Keyword [en]
structural phase-transitions, resolved photoelectron-spectroscopy, total-energy calculations, equation-of-state, wave basis-set, molecular-dynamics, shock compression, electronic-structure, mo, metals
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-23435DOI: 10.1103/PhysRevLett.92.195701ISI: 000221540900028Scopus ID: 2-s2.0-17044452264OAI: oai:DiVA.org:kth-23435DiVA: diva2:342133
Note
QC 20100525 QC 20111025Available from: 2010-08-10 Created: 2010-08-10 Last updated: 2017-12-12Bibliographically approved

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Belonoshko, Anatoly B.

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