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
Density functional study of carbon vacancies in titanium carbide
KTH, School of Engineering Sciences (SCI), Applied Physics. Department of Materials, Imperial College London, Exhibition Road, SW7 2AZ London, United Kingdom.
KTH, Centres, SeRC - Swedish e-Science Research Centre. KTH, School of Engineering Sciences (SCI), Applied Physics. Department of Physics and Astronomy, Uppsala University, Box 516, SE-751 20 Uppsala, Sweden.ORCID iD: 0000-0001-7788-6127
2018 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 30, no 1, article id 015702Article in journal (Refereed) Published
Abstract [en]

It is well established that TiC contains carbon vacancies not only in carbon-deficient environments but also in carbon-rich environments. We have performed density functional calculations of the vacancy formation energy in TiC for C- as well as Ti-rich conditions using several different approximations to the exchange-correlation functional, and also carefully considering the nature and thermodynamics of the carbon reference state, as well as the effect of varying growth conditions. We find that the formation of carbon vacancies is clearly favorable under Ti-rich conditions, whereas it is slightly energetically unfavorable under C-rich conditions. Furthermore, we find that the relaxations of the atoms close to the vacancy site are rather long-ranged, and that these relaxations contribute significantly to the stabilization of the vacancy. Since carbon vacancies in TiC are also experimentally observed in carbon-rich environments, we conclude that kinetics may play an important role. This conclusion is consistent with the experimentally observed high activation energies and sluggish diffusion of vacancies in TiC, effectively causing a freezing in of the vacancies. 

Place, publisher, year, edition, pages
Institute of Physics Publishing , 2018. Vol. 30, no 1, article id 015702
Keywords [en]
carbon vacancies, density functional theory, titanium carbide, Activation energy, Thermodynamics, Titanium, Titanium compounds, Vacancies, Carbon vacancy, Density-functional study, Diffusion of vacancies, Exchange-correlation functionals, Growth conditions, High activation energy, Reference state, Vacancy formation energies
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-223178DOI: 10.1088/1361-648X/aa9979ISI: 000423884100012Scopus ID: 2-s2.0-85038602593OAI: oai:DiVA.org:kth-223178DiVA, id: diva2:1186388
Note

Export Date: 13 February 2018; Article; CODEN: JCOME; Funding details: NSC; Funding details: Energimyndigheten; Funding details: Carl Tryggers Stiftelse för Vetenskaplig Forskning; Funding details: EP/L000202, EPSRC, Engineering and Physical Sciences Research Council; Funding details: VR, Vetenskapsrådet; Funding details: HPC2N, KTH, Kungliga Tekniska Högskolan; Funding details: CTS, Canadian Thoracic Society; Funding details: STEM, College of Science, Technology, Engineering, and Mathematics, Youngstown State University; Funding details: Umeå Universitet; Funding details: LiU, Linköpings Universitet. QC 20180228

Available from: 2018-02-28 Created: 2018-02-28 Last updated: 2018-02-28Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full textScopus

Authority records BETA

Delin, Anna

Search in DiVA

By author/editor
Råsander, MikaelDelin, Anna
By organisation
Applied PhysicsSeRC - Swedish e-Science Research Centre
In the same journal
Journal of Physics: Condensed Matter
Physical Sciences

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 4 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