Predicting hardness of covalent/ionic solid solution from first-principles theory

• 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.

Subject headings

NATURVETENSKAP  -- Fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences (hsv//eng)

Keyword

ab initio calculations

boron

carbon

carbon compounds

elemental semiconductors

germanium

germanium compounds

hardness

silicon

silicon compounds

titanium compounds

vanadium compounds

Physics

Fysik

TECHNOLOGY

TEKNIKVETENSKAP

Publication and Content Type

ref (subject category)

art (subject category)