Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • 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
Including the effects of pressure and stress in thermodynamic functions
Show others and affiliations
2014 (English)In: Physica status solidi. B, Basic research, ISSN 0370-1972, E-ISSN 1521-3951, Vol. 251, no 1, 81-96 p.Article in journal (Refereed) Published
Abstract [en]

Most applications of thermodynamic databases to materials design are limited to ambient pressure. The consideration of elastic contributions to thermodynamic stability is highly desirable but not straight-forward to realise. We present examples of existing physical models for pressure-dependent thermodynamic functions and discuss the requirements for future implementations given the existing results of experiments and first-principles calculations. We briefly summarize the calculation of elastic constants and point out examples of nonlinear variation with pressure, temperature and chemical composition that would need to be accounted for in thermodynamic databases. This is particularly the case if a system melts from different phases at different pressures. Similar relations exist between pressure and magnetism and hence set the need to also include magnetic effects in thermodynamic databases for finite pressure. We present examples to illustrate that the effect of magnetism on stability is strongly coupled to pressure, temperature, and external fields. As a further complication we discuss dynamical instabilities that may appear at finite pressure. While imaginary phonon frequencies may render a structure unstable and destroy a crystal lattice, the anharmonic effects may stabilize it again at finite temperature. Finally, we also outline a possible implementation scheme for strain effects in thermodynamic databases.

Place, publisher, year, edition, pages
2014. Vol. 251, no 1, 81-96 p.
Keyword [en]
CALPHAD, DFT calculations, elastic constants, pressure, strain
National Category
Other Physics Topics
Identifiers
URN: urn:nbn:se:kth:diva-142517DOI: 10.1002/pssb.201350156ISI: 000330784600006Scopus ID: 2-s2.0-84892451269OAI: oai:DiVA.org:kth-142517DiVA: diva2:703410
Funder
Swedish Research Council, 621-2011-4426Swedish Foundation for Strategic Research , SRL10-0026
Note

QC 20140306

Available from: 2014-03-06 Created: 2014-03-06 Last updated: 2017-12-05Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Höglund, Lars
By organisation
Physical Metallurgy
In the same journal
Physica status solidi. B, Basic research
Other Physics Topics

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 44 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • 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