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A metadynamics study of the fcc-bcc phase transition in Xenon at high pressure and temperature
KTH, School of Engineering Sciences (SCI), Theoretical Physics, Condensed Matter Theory.
KTH, School of Engineering Sciences (SCI), Theoretical Physics, Condensed Matter Theory. KTH, Centres, Nordic Institute for Theoretical Physics NORDITA. (Center for Quantum Materials)ORCID iD: 0000-0002-2076-5911
KTH, School of Engineering Sciences (SCI), Theoretical Physics, Condensed Matter Theory. Comenius University in Bratislava, Slovakia .
KTH, School of Engineering Sciences (SCI), Theoretical Physics, Condensed Matter Theory.ORCID iD: 0000-0001-7531-3210
2015 (English)In: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 107, 66-71 p., 6523Article in journal (Refereed) Published
Abstract [en]

Abstract To theoretically find a stable solid phase is not a trivial task even at 0 K. The difficulties multiply at high temperature (T) because even more elaborate crystal structure prediction methods fail in the vicinity of the melting transition. Moreover, if the submelting phase is dynamically unstable at low T some methods cannot be applied at all. The method of metadynamics allows finding local minima of Gibbs free energy without additional simplifications. However, so far this method has been mainly used for study of pressure-induced solid-solid phase transitions and not in searching for T-induced ones. Here we study the applicability of the technique to the latter class of problems as well as to the approximate determination of the transition temperature. We apply the metadynamics method to study the solid-solid phase transition in Xe described by the Buckingham potential at high temperature and observe the fcc-bcc phase transition in a pressure-temperature range consistent with earlier results.

Place, publisher, year, edition, pages
2015. Vol. 107, 66-71 p., 6523
Keyword [en]
Buckingham potential, Dynamical stability, Metadynamics, Solid-solid phase transition
National Category
Other Physics Topics
Identifiers
URN: urn:nbn:se:kth:diva-170224DOI: 10.1016/j.commatsci.2015.04.055Scopus ID: 2-s2.0-84930945679OAI: oai:DiVA.org:kth-170224DiVA: diva2:828448
Funder
Swedish Research Council
Note

QC 20150630

Available from: 2015-06-30 Created: 2015-06-29 Last updated: 2017-12-04Bibliographically 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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Rosengren, AndersBelonoshko, Anatoly B.

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