Predicting hardness of covalent/ionic solid solution from first-principles theory
2007 (English)In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 91, no 12, 121918- p.Article in journal (Refereed) Published
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.
ab initio calculations, boron, carbon, carbon compounds, elemental semiconductors, germanium, germanium compounds, hardness, silicon, silicon compounds, titanium compounds, vanadium compounds
Physical Sciences Engineering and Technology
IdentifiersURN: urn:nbn:se:uu:diva-13261DOI: 10.1063/1.2789708ISI: 000249667200043OAI: oai:DiVA.org:uu-13261DiVA: diva2:41031