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Predicting hardness of covalent/ionic solid solution from first-principles theory
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Condensed Matter Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Applied Materials Sciences.
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2007 (English)In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 91, no 12, 121918- p.Article in journal (Refereed) Published
Abstract [en]

We introduce a hardness formula for the multicomponent covalent and ionic solid solutions. This expression is tested on nitride spinel materials A3N4 (A=C,Si,Ge) and applied to titanium nitrogen carbide (TiN1-xCx with 0<=x<=1), off-stoichiometric transition-metal nitride (TiN1-x and VN1-x with x<=0.25), and B-doped semiconductors (C1-xBx, Si1-xBx, and Ge1-xBx with x<=0.1). In all cases, the theoretical hardness is in good agreement with experiments.

Place, publisher, year, edition, pages
2007. Vol. 91, no 12, 121918- p.
Keyword [en]
ab initio calculations, boron, carbon, carbon compounds, elemental semiconductors, germanium, germanium compounds, hardness, silicon, silicon compounds, titanium compounds, vanadium compounds
National Category
Physical Sciences Engineering and Technology
URN: urn:nbn:se:uu:diva-13261DOI: 10.1063/1.2789708ISI: 000249667200043OAI: oai:DiVA.org:uu-13261DiVA: diva2:41031
Available from: 2008-01-22 Created: 2008-01-22 Last updated: 2016-04-07Bibliographically approved

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Kádas, KrisztinaHogmark, StureJohansson, BörjeVitos, Levente
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