hig.sePublications
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard-cite-them-right
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • sv-SE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • de-DE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Theory of phase stabilities and bonding mechanisms in stoichiometric and substoichiometric molybdenum carbide
Uppsala universitet.ORCID iD: 0000-0001-8748-3890
Uppsala universitet.
Uppsala universitet.
Show others and affiliations
1999 (English)In: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 86, no 7, p. 3758-3767Article in journal (Refereed) Published
Abstract [en]

ABSTRACTFirst principles, total energy methods have been applied to predict the relative stabilities of the four experimentally verified MoC phases: the cubic δ(NaCl) phase and the three hexagonal γ(WC), η and γ′(TiAs) phases. The effect of vacancies on the relative stability of these four phases was investigated using a model structure with ordered vacancies within the carbon sublattice. For stoichiometric MoC, the γ phase was found to be the most stable followed by γ′, δ, and η, but for substoichiometric MoC0.75,MoC0.75, the order of relative stability was changed and the substoichiometric δ phase was found to have the lowest energy followed by γ′ and γ. A study of the electronic structure revealed vacancy induced peaks in the density of state and the electron density attached to these peaks was analyzed and found to emanate from unscreened Mo–Mo bonds through the carbon vacancy site. Finally, the oxygen stabilization of the γ′ MoC phase was studied.

Place, publisher, year, edition, pages
AIP Publishing , 1999. Vol. 86, no 7, p. 3758-3767
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:hig:diva-40405DOI: 10.1063/1.371284OAI: oai:DiVA.org:hig-40405DiVA, id: diva2:1710502
Available from: 2022-11-14 Created: 2022-11-14 Last updated: 2022-11-14Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full text

Authority records

Hugosson, Håkan Wilhelm

Search in DiVA

By author/editor
Hugosson, Håkan Wilhelm
In the same journal
Journal of Applied Physics
Physical Sciences

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 86 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard-cite-them-right
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • sv-SE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • de-DE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf