Impact of strain on the surface properties of transition metal carbide films: first-principles study

Authors :: Bazhanov, D.I.
Mutigullin, I.V.
Knizhnik, A.A.
Potapkin, B.V.
Bagaturyants, A.A.
Fonseca, L.R.C.
Stoker, M.W.
Source :: Journal of Applied Physics. April 15, 2010, Vol. 107 Issue 8, 083521-1-083521-6
Publication Year :: 2010
Abstract: The effect of in-plane lattice strain on the atomic and electronic properties of low-index transition metal (M = Ti, Nb and Ta) carbide surfaces is analyzed by first-principles molecular dynamics calculations by using a pseudopotential plane-wave technique. The surface energy calculations have shown that surface stability is governed by the applied strain.

Subjects :: Carbides -- Mechanical properties
Carbides -- Electric properties
Molecular dynamics -- Usage
Semiconductor-metal boundaries -- Analysis
Tantalum -- Atomic properties
Tantalum -- Electric properties
Tantalum -- Mechanical properties
Transition metals -- Atomic properties
Transition metals -- Electric properties
Transition metals -- Mechanical properties
Stress analysis (Engineering)
Physics

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