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5 results on '"Knizhnik, A.A."'

1. Oxidation of the Pt/Hf[O.sub.2] interface: The role of the oxygen chemical potential

Author

Gavrikov, A.V., Knizhnik, A.A., Bagatur'yants, A.A., Potapkin, B.V., Fonseca, L.R.C., Stoker, M.W., and Schaeffer, J.

Subjects
Platinum compounds -- Chemical properties, Oxides -- Chemical properties, Oxidation-reduction reaction, Physics
Abstract

First-principles calculations are used to investigate the oxidation properties of model Pt/Hf[O.sub.2] interfaces as a function of oxygen partial pressure. The results have provided an explanation for the differences between measured vacuum and effective work functions for Pt as caused by strong Pt/Hf[O.sub.2] interface reduction.

Published
2007

2. First-principles investigation of the WC/Hf[O.sub.2] interface properties

Author

Knizhnik, A.A., Safonov, A.A., Iskandarova, I.M., Bagaturyants, A.A., Potapkin, B.V., Fonseca, L.R.C., and Stoker, M.W.

Subjects
Hafnium -- Electric properties, Hafnium -- Thermal properties, Thermodynamics -- Analysis, Physics
Abstract

The thermodynamics and electronic properties of tungsten carbide surfaces and interfaces with monoclinic hafnia (WC/ m-Hf[O.sub.2]) are investigated through first-principles calculations. The findings show that oxidation of the WC surface and of the (WC/ m-Hf[O.sub.2] ) interface is energetically favorable.

Published
2006

3. Impact of oxygen on the work functions of Mo in vacuum and on ZrO2

Author

Knizhnik, A.A., Iskandarova, I.M., Bagatur'yants, A.A., Fonseca, L.R.C., and Potapkin, B.V.

Subjects
Oxygen -- Chemical properties, Molybdenum compounds -- Chemical properties, Zirconium oxide -- Chemical properties, Physics
Abstract

A study investigates the electronic properties of molybdenum surfaces and interfaces with monoclinic zirconia (Mo/m-ZrO2) of different stoichiometries through first-principles calculations. The results shows that oxygen adsorption on the Mo(110) surface strongly increases the Mo vacuum work functions.

Published
2005

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

Author

Bazhanov, D.I., Mutigullin, I.V., Knizhnik, A.A., Potapkin, B.V., Bagaturyants, A.A., Fonseca, L.R.C., and Stoker, M.W.

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
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.

Published
2010

5. Segregation trends of the metal alloys Mo-Re and Mo-Pt on HfO2: A first-principles study

Author

Knizhnik, A.A., Gavrikov, A.V., Safonov, A.A., Iskandarova, I.M., Bagatur'yants, A.A., Potapkin, B.V., Fonseca, L.R.C., and Stoker, M.W.

Subjects
Alloys -- Chemical properties, Alloys -- Properties, Molybdenum -- Chemical properties, Molybdenum -- Properties, Hafnium -- Chemical properties, Hafnium -- Properties, Physics
Abstract

The driving forces behind the interface segregation of Mo-Re and Mo-Pt supported on the m-HfO2 (001) surface are studied using first-principle calculations. The results have shown that the presence of Mo in the alloy stabilizes Pt and the impact of an HfO2 interface on the segregation behavior of metal alloys is estimated by calculating the adsorption energies of O atoms on the surfaces of the metals of interest.

Published
2006

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