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High-pressure melting of lead
KTH, School of Engineering Sciences (SCI), Theoretical Physics, Condensed Matter Theory.ORCID iD: 0000-0001-7531-3210
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2006 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 73, no 14Article in journal (Refereed) Published
Abstract [en]

The melting curve of the hexagonal close-packed (hcp) phase of lead (Pb) has been determined over a wide pressure range using both ab initio molecular dynamics (AIMD) simulations and classical molecular dynamics (CMD) employing an effective pair potential. The AIMD simulations are based on a density functional theory (DFT) in the generalized gradient approximation (GGA). The Pb melting curve, constructed using a well-established theoretical scheme, is in excellent agreement with the AIMD results. Our calculated equation of state (EOS) of hcp Pb is in excellent agreement with experimental data up to 40 GPa. Our melting curve agrees very well with melting temperatures obtained in both shock-wave and diamond-anvil cell (DAC) experiments, but at higher pressures our curve lies between the two data sets.

Place, publisher, year, edition, pages
2006. Vol. 73, no 14
Keyword [en]
ultrahigh-pressure, molecular-dynamics, temperatures, equation, metals, state, core, iron, diffraction, compression
URN: urn:nbn:se:kth:diva-15644DOI: 10.1103/PhysRevB.73.140103ISI: 000237154500003ScopusID: 2-s2.0-33646229824OAI: diva2:333686
QC 20100525Available from: 2010-08-05 Created: 2010-08-05Bibliographically approved

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Belonoshko, Anatoly B.Ahuja, Rajeev
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