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
Unified cluster expansion method applied to the configurational thermodynamics of cubic Ti1-xAlxN
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
Show others and affiliations
2011 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 83, no 10, 104203- p.Article in journal (Refereed) Published
Abstract [en]

We study the thermodynamics of cubic Ti1-xAlxN using a unified cluster expansion approach for the alloy problem. The purely configurational part of the alloy Hamiltonian is expanded in terms of concentration- and volume-dependent effective cluster interactions. By separate expansions of the chemical fixed lattice, and local lattice relaxation terms of the ordering energies, we demonstrate how the screened generalized perturbation method can be fruitfully combined with a concentration-dependent Connolly-Williams cluster expansion method. Utilizing the obtained Hamiltonian in Monte Carlo simulations we access the free energy of Ti1-xAlxN alloys and construct the isostructural phase diagram. The results show striking similarities with the previously obtained mean-field results: The metastable c-TiAlN is subject to coherent spinodal decomposition over a larger part of the concentration range, e.g., from x >= 0.33 at 2000 K.

Place, publisher, year, edition, pages
2011. Vol. 83, no 10, 104203- p.
Keyword [en]
AUGMENTED-WAVE METHOD, MECHANICAL-PROPERTIES, THIN-FILMS, ALLOYS, TI, ALUMINUM, COATINGS, TITANIUM, SYSTEMS
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-32603DOI: 10.1103/PhysRevB.83.104203ISI: 000288782700004Scopus ID: 2-s2.0-79960574153OAI: oai:DiVA.org:kth-32603DiVA: diva2:412039
Funder
Swedish Research Council
Note
QC 20110420Available from: 2011-04-20 Created: 2011-04-18 Last updated: 2017-12-11Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Ruban, Andrei V.
By organisation
Applied Material Physics
In the same journal
Physical Review B. Condensed Matter and Materials Physics
Physical Sciences

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 46 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