First-Principles Study of IVB and VB transition metal carbides and their surfaces

Acta Metall Sin

2006, Vol. 42

Issue (5): 554-560 DOI:

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First-Principles Study of IVB and VB transition metal carbides and their surfaces

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. First-Principles Study of IVB and VB transition metal carbides and their surfaces. Acta Metall Sin, 2006, 42(5): 554-560 .

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Abstract The structure and electronic properties of IVB and VB transition metal carbides and their surfaces are systematically investigated by first-principles method. The some important questions are studied and discussed, such as, the common characteristics and distinctions of the surface ripples on the (001) surfaces of different IVB and VB transition metal carbides, the effects of the surface ripple on the surface energy and the surficial charge distribution, the trends of the cohesive energy and surface energy of these IVB and VB transition metal carbides and their surfaces, and the correlation between the surface energy and the cohesive energy which is the inherent property of the bulk. A new viewpoint is suggested that the cohesive energy of the bulk carbides and the ripple ratio of the (001) surface affect and determine the surface energy of (001) surface of IVB and VB transition metal carbides together.

Key words: first-principles density functional theory carbides cohesive energy surface energy

Received: 24 August 2005

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