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Ab initio calculations of pressure-dependence of high-order elastic constants using finite deformations approach
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. NUST MISIS, Russia.
NUST MISIS, Russia.
NUST MISIS, Russia.
NUST MISIS, Russia; NUST MISIS, Russia.
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2017 (English)In: Computer Physics Communications, ISSN 0010-4655, E-ISSN 1879-2944, Vol. 220, 20-30 p.Article in journal (Refereed) Published
Abstract [en]

We present a description of a technique for ab initio calculations of the pressure dependence of second and third-order elastic constants. The technique is based on an evaluation of the corresponding Lagrangian stress tensor derivative of the total energy assuming finite size of the deformations. Important details and parameters of the calculations are highlighted. Considering body-centered cubic Mo as a model system, we demonstrate that the technique is highly customizable and can be used to investigate non-linear elastic properties under high-pressure conditions. (C) 2017 Elsevier B.V. All rights reserved.

Place, publisher, year, edition, pages
ELSEVIER SCIENCE BV , 2017. Vol. 220, 20-30 p.
Keyword [en]
Ab initio calculations; Elastic moduli; Pressure effects in solids and liquids
National Category
Computational Mathematics
Identifiers
URN: urn:nbn:se:liu:diva-142141DOI: 10.1016/j.cpc.2017.06.008ISI: 000412252300002OAI: oai:DiVA.org:liu-142141DiVA: diva2:1151715
Note

Funding Agencies|Swedish Foundation for Strategic Research (SSF) program SRL Grant [10-0026]; Swedish Research Council [2015-04391, 2014-4750]; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University [SFO-Mat-LiU No 2009 00971]; Ministry of Education and Science of the Russian Federation [K2-2016-013, 211]

Available from: 2017-10-24 Created: 2017-10-24 Last updated: 2017-10-24

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Mosyagin, IgorSimak, SergeyAbrikosov, Igor
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CiteExportLink to record
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Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • oxford
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf