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Sound velocity in shock compressed molybdenum obtained by ab initio molecular dynamics
KTH, School of Engineering Sciences (SCI), Theoretical Physics, Condensed Matter Theory.
KTH, School of Engineering Sciences (SCI), Theoretical Physics, Condensed Matter Theory.ORCID iD: 0000-0001-7531-3210
2015 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 92, no 6, 060101Article in journal (Refereed) Published
Abstract [en]

The sound velocity of Mo along the Hugoniot adiabat is calculated from first principles using density-functional theory based molecular dynamics. These data are compared to the sound velocity as measured in recent experiments. The theoretical and experimental Hugoniot and sound velocities are in very good agreement up to pressures of 210 GPa and temperatures of 3700 K on the Hugoniot. However, above that point the experiment and theory diverge. This implies that Mo undergoes a phase transition at about the same point. Considering that the melting point of Mo is likely much higher at that pressure, the related change in the sound velocity in experiment can be ascribed to a solid-solid transition.

Place, publisher, year, edition, pages
2015. Vol. 92, no 6, 060101
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:kth:diva-175935DOI: 10.1103/PhysRevB.92.060101ISI: 000362212200001Scopus ID: 2-s2.0-84941102577OAI: oai:DiVA.org:kth-175935DiVA: diva2:866653
Funder
Swedish Research Council, 2013-5767Swedish Research Council, 2014-4750
Note

QC 20151103

Available from: 2015-11-03 Created: 2015-10-26 Last updated: 2017-12-01Bibliographically approved
In thesis
1. Computer simulation of materialsunder extreme conditions
Open this publication in new window or tab >>Computer simulation of materialsunder extreme conditions
2016 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Extreme conditions allow us to reveal unusual material properties. At the same time an experimental approach is di-cult under such conditions. Capabilities of a theoretical approach based on simplied models are limited. This explainsa wide application of computer simulations at extreme conditions. My thesis is concerned with computer simulations undersuch a conditions. I address such problems as melting, solidsolid phase transitions, shockwave impact on material properties and chemical reactions under extreme conditions. We addressed these problems to facilitate simulations of phase transitions to provide some interpretation of experimental data andexplain enigmatic phenomena in interior of the Earth.

Place, publisher, year, edition, pages
Stockholm: KTH Royal Institute of Technology, 2016. ix, 83 p.
Series
TRITA-FYS, ISSN 0280-316X ; 2016:27
Keyword
ab initio, molecular dynamics, phase transition, metadynamics
National Category
Condensed Matter Physics
Research subject
Physics
Identifiers
urn:nbn:se:kth:diva-188146 (URN)9789177290353 (ISBN)
Public defence
2016-06-15, FB52, Albanova Universitetscentrum, Stockholm, 10:00 (English)
Opponent
Supervisors
Note

QC 20160615

Available from: 2016-06-15 Created: 2016-06-07 Last updated: 2016-06-15Bibliographically approved

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Belonoshko, Anatoly B.

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