Phase stabilities and homogeneity ranges in 4d-transition-metal carbides: A theoretical study - art. no. 134108

• First-principles full-potential linear muffin-tin orbital calculations have been used to study the 4d-transition-metal cal bides ZrC, NbC, and MoC. The experimental phase diagrams at T = 0 of the refractory compounds ZrC, NbC, and MoC have been reproduced

Ämnesord

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

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

Nyckelord

VACANCY INDUCED CHANGES; ELECTRONIC-STRUCTURE; MOLYBDENUM CARBIDE; SUBSTITUTIONAL IMPURITIES; TRANSITION-METALS; TITANIUM CARBIDE; FIRST-PRINCIPLES; BAND-STRUCTURE; ENTHALPIES; ENERGIES

Inorganic chemistry

Oorganisk kemi

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