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Theory of the ternary layered system Ti-Al-N
KTH, Superseded Departments, Materials Science and Engineering.
2002 (English)In: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 91, no 12, 9874-9877 p.Article in journal (Refereed) Published
Abstract [en]

We present calculations on the physical properties of Ti4AlN3 obtained from first principles, as well as some general observations concerning this group of materials. We further report mechanical data obtained through numerical simulations for some representative phases, and elaborate on the issue of high pressure stability. By examining the density of states of Ti4AlN3, we conclude that it is a semimetal, and we predict an opening up of the band gap around the Fermi level with increasing pressure.

Place, publisher, year, edition, pages
2002. Vol. 91, no 12, 9874-9877 p.
Keyword [en]
initio molecular-dynamics, ti3sic2, transition, ti4aln3, nitride, pseudopotentials
URN: urn:nbn:se:kth:diva-21585DOI: 10.1063/1.1476076ISI: 000175905200061OAI: diva2:340283
QC 20100525Available from: 2010-08-10 Created: 2010-08-10Bibliographically approved

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Ahuja, RajeevJohansson, Börje
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