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General trend of the mechanical properties of the ternary carbides M3SiC2 (M=transition metal)
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
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2006 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 74, no 5, 054106- p.Article in journal (Refereed) Published
Abstract [en]

We present results from first-principles calculations of ternary transition metal carbides in the M3SiC2 series (where M=early transition metal). We predict structural and mechanical properties of these new MN+1AXN phases. The bulk modulus of the ternary carbides, M3SiC2, are in the calculations found to be proportional to the bulk modulus of the corresponding binary carbides, MC. We have analyzed this behavior using a simple, nearest-neighbor bond model, as well as from first-principles total energy calculations and have found that it is caused by a considerably weaker M-Si bond compared to the M-C bond.

Place, publisher, year, edition, pages
2006. Vol. 74, no 5, 054106- p.
National Category
Inorganic Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-82123DOI: 10.1103/PhysRevB.74.054106ISI: 000240238400022OAI: oai:DiVA.org:uu-82123DiVA: diva2:110038
Available from: 2006-09-19 Created: 2006-09-19 Last updated: 2017-12-14Bibliographically approved

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Ahuja, RajeevEriksson, OlleJansson, UlfWilhelmsson, Ola

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