liu.seSearch for publications in DiVA
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • 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
Including the effects of pressure and stress in thermodynamic functions
Ruhr University of Bochum, Germany .
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.ORCID iD: 0000-0001-7551-4717
UCL, England UCL, England .
Ruhr University of Bochum, Germany .
Show others and affiliations
2014 (English)In: Physica status solidi. B, Basic research, ISSN 0370-1972, E-ISSN 1521-3951, Vol. 251, no 1, p. 81-96Article 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
Wiley-VCH Verlag , 2014. Vol. 251, no 1, p. 81-96
Keywords [en]
CALPHAD; DFT calculations; elastic constants; pressure; strain
National Category
Engineering and Technology
Identifiers
URN: urn:nbn:se:liu:diva-105041DOI: 10.1002/pssb.201350156ISI: 000330784600006OAI: oai:DiVA.org:liu-105041DiVA, id: diva2:703370
Available from: 2014-03-06 Created: 2014-03-06 Last updated: 2024-01-08

Open Access in DiVA

fulltext(4423 kB)552 downloads
File information
File name FULLTEXT01.pdfFile size 4423 kBChecksum SHA-512
f4df449b96e04fa70daa7712e573b10ae381a625769c975c0bf7279d8841d7721fa06c5512cd08ddf7944af86c5cf25c711fa6c55332f2fbfd6c6cc34dbc6762
Type fulltextMimetype application/pdf

Other links

Publisher's full text

Authority records

Abrikosov, Igor

Search in DiVA

By author/editor
Abrikosov, Igor
By organisation
Theoretical PhysicsThe Institute of Technology
In the same journal
Physica status solidi. B, Basic research
Engineering and Technology

Search outside of DiVA

GoogleGoogle Scholar
Total: 556 downloads
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 207 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • 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