Search Results - "Lipnitskii, A.G."

N-body interatomic potential for molecular dynamics simulations of V-Cr-Nb-Mo-Ta-W system by Maksimenko, V.N., Lipnitskii, A.G., Saveliev, V.N., Kartamyshev, A.I., Vyazmin, A.V., Poletaev, D.O.

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Corrigendum to “Ab initio study of Ti–C precipitates in hcp titanium: Formation energies, elastic moduli and theoretical diffraction patterns” [Comput. Mater. Sci. 65 (2012) 434–441] by Aksyonov, D.A., Lipnitskii, A.G., Kolobov, Yu.R.

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The N-body interatomic potentials for molecular dynamics simulations of diffusion in C15 Cr 2 Ta Laves phase by Poletaev, D.O., Lipnitskii, A.G., Maksimenko, V.N., Kolobov, Yu.R., Beresnev, A.G., Gusakov, M.S.

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Solubility and grain boundary segregation of iron in hcp titanium: A computational study by Aksyonov, D.A., Lipnitskii, A.G.

“…[Display omitted] •The Fe-Fe complexes increase Fe solubility in hcp Ti.•The Fe atoms strongly segregate at grain boundaries in hcp Ti.•The Fe segregation can…”
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The N-body interatomic potential for carbon: Influence of the precision of three-body interactions’ contribution on the accuracy of molecular dynamics simulations by Kartamyshev, A.I., Lipnitskii, A.G., Chepelev, I.G., Vyazmin, A.V., Poletaev, D.O.

“…In molecular dynamics simulations, there are dozens of potentials of different type, which take into account the angular dependence of the potential energy,…”
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N-body potential for simulation of α and β phases of zirconium by Vyazmin, A.V., Lipnitskii, A.G., Kartamyshev, A.I., Maksimenko, V.N., Poletaev, D.O.

“…We present a new interatomic potential for atomistic modeling of α- and β-phases of zirconium. The potential was developed within the framework of the N-body…”
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The N-body interatomic potential for molecular dynamics simulations of diffusion in tungsten by Maksimenko, V.N., Lipnitskii, A.G., Kartamyshev, A.I., Poletaev, D.O., Kolobov, Yu. R.

“…Tungsten, as the most refractory metal, is applied in fusion reactor in parts subjected to high temperatures and strong neutron irradiation. These factors lead…”
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N-body potential for simulating lattice defects and diffusion in copper by Kartamyshev, A.I., Lipnitskii, A.G., Maksimenko, V.N., Vyazmin, A.V., Nelasov, I.V., Poletaev, D.O.

“…We present a new classical interatomic potential for molecular dynamics simulations of copper. The potential was developed within the N-body approach, which,…”
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Development of n-body expansion interatomic potentials and its application for V by Lipnitskii, A.G., Saveliev, V.N.

“…•A new formalism of the n-body interatomic potentials is developed by explicitly accounting for 3-body interactions.•The interatomic potentials for V are…”
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Prediction of the diffusion characteristics of the V-Cr system by molecular dynamics based on N-body interatomic potentials by Maksimenko, V.N., Lipnitskii, A.G., Saveliev, V.N., Nelasov, I.V., Kartamyshev, A.I.

“…[Display omitted] •We developed an approach to obtain diffusivities of components in solid solutions.•We constructed new interatomic potential for the V-Cr…”
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The N-body interatomic potentials for molecular dynamics simulations of diffusion in C15 Cr2Ta Laves phase by Poletaev, D.O., Lipnitskii, A.G., Maksimenko, V.N., Kolobov, Yu.R., Beresnev, A.G., Gusakov, M.S.

“…In this work, the interatomic potentials for modeling diffusion in the C15 Cr2Ta Laves phase were constructed within the N-body approach. The potential for…”
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Self-point defect trapping responsible for radiation swelling reduction in V–Ti alloys by Boev, A.O., Nelasov, I.V., Lipnitskii, A.G., Kartamyshev, A.I., Aksyonov, D.A.

“…The very low swelling of V–Ti alloys under neutron irradiation is a poorly understood phenomenon. To uncover the underlying mechanism of swelling reduction, we…”
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Evolutionary search for new compounds in the Ti–Si system by Poletaev, D.O., Aksyonov, D.A., Lipnitskii, A.G.

“…In this work, the results of the evolutionary variable-composition search for binary compounds in the Ti–Si system are presented. The evolutionary algorithm…”
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Interaction of Ti and Cr atoms with point defects in bcc vanadium: A DFT study by Boev, A.O., Aksyonov, D.A., Kartamyshev, A.I., Maksimenko, V.N., Nelasov, I.V., Lipnitskii, A.G.

“…The development of low-swelling radiation-resistant alloys is vital for the creation of reliable fusion reactors. In this article, we revisit the long-standing…”
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Development of an interatomic potential for titanium with high predictive accuracy of thermal properties up to melting point by Kartamyshev, A.I., Lipnitskii, A.G., Saveliev, V.N., Maksimenko, V.N., Nelasov, I.V., Poletaev, D.O.

“…[Display omitted] •We constructed an interatomic potential for titanium.•The potential correctly describe ω-Ti as the ground state at zero temperature.•The…”
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The influence of lattice vibrations and electronic free energy on phase stability of titanium silicides and Si solubility in hcp titanium: A DFT study by Kartamyshev, A.I., Poletaev, D.O., Lipnitskii, A.G.

“…In this paper, we evaluated the influence of vibrational and electronic free energy on the thermodynamic phase stability of the Ti5Si3, Ti3Si, Ti6Si3, and…”
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Hydrogen solubility in hcp titanium with the account of vacancy complexes and hydrides: A DFT study by Poletaev, D.O., Aksyonov, D.A., Vo, Dat Duy, Lipnitskii, A.G.

“…[Display omitted] •Vibrational free energies of hydrogen solid solution and titanium hydrides are calculated.•Solubility of hydrogen in titanium is…”
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Ab initio-based prediction and TEM study of silicide precipitation in titanium by Poletaev, D.O., Lipnitskii, A.G., Kartamyshev, A.I., Aksyonov, D.A., Tkachev, E.S., Manokhin, S.S., Ivanov, M.B., Kolobov, Yu. R.

“…[Display omitted] •A thermodynamic model used to predict formation of precipitates in the Ti–Si system.•Region with low Si concentrations at 0–1156K…”
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Ab initio study of Ti–C precipitates in hcp titanium: Formation energies, elastic moduli and theoretical diffraction patterns by Aksyonov, D.A., Lipnitskii, A.G., Kolobov, Yu.R.

“…► We present new method for consideration of dispersed phases from DFT. ► Predict possible structure of Ti–C precipitates in hcp titanium. ► Predict…”
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On structural defect generation induced by thermal fluctuations in materials with a perfect lattice under dynamic loading by Psakhie, S.G., Zolnikov, K.P., Kryzhevich, D.S., Lipnitskii, A.G.

“…The possibility of structural defect generation induced by thermal fluctuations in single crystals under high-rate deformation is numerically investigated. It…”
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