Ab Initio Study of Phase Equilibria in TiCx

• The phase diagram for the vacancy-ordered structures in the substoichiometric TiCx (x=0.5-1.0) has been established from Monte Carlo simulations with the long-range pair and multisite effective interactions obtained from ab initio calculations. Three ordered superstructures of vacancies (Ti2C, Ti3C2, and Ti6C5) are found to be ground state configurations. Their stability has been verified by full-potential total energy calculations of the fully relaxed structures.

Ämnesord

NATURVETENSKAP  -- Fysik -- Den kondenserade materiens fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences -- Condensed Matter Physics (hsv//eng)

Nyckelord

TRANSITION-METAL CARBIDES

NONSTOICHIOMETRIC TITANIUM CARBIDE

ORDER-DISORDER TRANSITION

SHORT-RANGE ORDER

PAIRWISE INTERACTIONS

STATIC DISPLACEMENTS

NEUTRON-DIFFRACTION

CARBON VACANCIES

COMPOUND V6C5´

BINARY-ALLOYS

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