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Lattice dynamics of solid xenon under pressure
KTH, Superseded Departments, Materials Science and Engineering.
2002 (English)In: Physical Review Letters, ISSN 0031-9007, E-ISSN 1079-7114, Vol. 88, no 7Article in journal (Refereed) Published
Abstract [en]

We use density-functional perturbation theory to obtain the phonon spectrum of fcc xenon under pressure. Thermodynamic properties obtained within the quasiharmonic approximation are in fair to good agreement with experiment at zero pressure. The transition pressure from the fcc to hcp phase is predicted to occur at 5 GPa. The fcc structure is found to be dynamically stable up to a pressure of 100 GPa, beyond which the phonon modes at the X and L symmetry points soften. We attribute the observed sluggish kinetics of the fcc-hcp transition to the small energy difference between the phases as well as to the high dynamical stability of the fcc phase.

Place, publisher, year, edition, pages
2002. Vol. 88, no 7
Keyword [en]
transitions, diamond, fcc, hcp
Identifiers
URN: urn:nbn:se:kth:diva-21339DOI: 10.1103/PhysRevLett.88.075504ISI: 000174021100041OAI: oai:DiVA.org:kth-21339DiVA: diva2:340037
Note
QC 20100525Available from: 2010-08-10 Created: 2010-08-10 Last updated: 2017-12-12Bibliographically approved

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Ahuja, RajeevJohansson, Börje
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