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Nonlinear elasticity of epsilon -Fe: The pressure effect
NUST MISIS, Russia.
NUST MISIS, Russia; Radboud Univ Nijmegen, Netherlands.
NUST MISIS, Russia; CSIC, Spain.
NUST MISIS, Russia.
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2019 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 99, no 18, article id 184101Article in journal (Refereed) Published
Abstract [en]

Description of elasticity of iron at the ultrahigh pressures is a challenging task for physics, with a potential strong impact on other branches of science. In the present work, we calculate the elastic properties of hcp iron in the pressure range of 50-340 GPa beyond the linear elasticity approximation, conventionally assumed in theoretical studies. We define the higher order elastic constants and present expressions for the long-wave acoustic modes Gruneisen parameters of a compressed hcp crystal. We obtain the second and third order elastic constants of the hcp Fe in the considered pressure interval, as well as its Gruneisen parameters for the high-symmetry directions. The latter are directly compared with the Gruneisen parameters derived from the volume dependences of the vibrational frequencies calculated in the quasiharmonic approximation. The obtained results are used for the stability analysis of the hcp phase of iron at high pressures.

Place, publisher, year, edition, pages
AMER PHYSICAL SOC , 2019. Vol. 99, no 18, article id 184101
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:liu:diva-157529DOI: 10.1103/PhysRevB.99.184101ISI: 000467381200001OAI: oai:DiVA.org:liu-157529DiVA, id: diva2:1328782
Note

Funding Agencies|Russian Science Foundation [18-12-00492]; Swedish Research Council [2015-04391]

Available from: 2019-06-23 Created: 2019-06-23 Last updated: 2019-11-04

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Abrikosov, Igor
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