Theory of phase stabilities and bonding mechanisms in stoichiometric and substoichiometric molybdenum carbide

• First principles, total energy methods have been applied to predict the relative stabilities of the four experimentally verified MoC phases: the cubic delta(NaCl) phase and the three hexagonal gamma(WC), eta and gamma'(TiAs) phases. The effect of vacancie

Ämnesord

NATURVETENSKAP  -- Kemi -- Oorganisk kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Inorganic Chemistry (hsv//eng)

Nyckelord

VACANCY INDUCED CHANGES; ELECTRONIC-STRUCTURE; TITANIUM CARBIDE; DENSITIES; NITRIDES; ALLOYS

Inorganic chemistry

Oorganisk kemi

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