Institute of Quantum Materials Science, IQMS

Papers

L.E. Karkina, I.N. Karkin, A.R. Kuznetsov, I.K. Razumov, P.A. Korzhavyi, Yu.N. Gornostyrev Solute–grain boundary interaction and segregation formation in Al: First principles calculations and molecular dynamics modelin Computational Materials Science Volume 112, pp 18-26 (2016)

I.N. Karkin, L.E. Karkina, A.R. Kuznetsov, M.V. Petrik, Yu.N. Gornostyrev, P.A. Korzhavyi SEGREGATION OF Mg TO GENERIC TILT GRAIN BOUNDARIES IN Al: MONTE CARLO MODELING Materials Physics and mechanics Volume 24, pp 201-210 (2015)

Yu.N. Gornostyrev, M.I. Katsnelson Misfit stabilized embedded nanoparticles in metallic alloys Phys. chem. chem. phys. Volume 17, pp 27249-27257 (2015)

A. V. Ponomareva, Yu. N. Gornostyrev, I. A. Abrikosov Energy of interaction between carbon impurities in paramagnetic γ-iron Journal Of Experimental And Theoretical Physics Volume 120, Issue 12, pp 716-724 (2015)

O.I. Gorbatov, Yu.N. Gornostyrev, P.A. Korzhavyi, A.V. Ruban Effect of Ni and Mn on the formation of Cu precipitates in a-Fe Scripta Materialia Volume 102, Issue 12, pp 11-15 (2015)

C. R.Woods, L. Britnell, A. Eckmann, R. S. Ma, J. C. Lu, H. M. Guo, X. Lin, G. L. Yu, Y. Cao, R. V. Gorbachev, A. V. Kretinin, J. Park, L. A. Ponomarenko, M. I. Katsnelson, Yu. N. Gornostyrev, K. Watanabe, T. Taniguchi, C. Casiraghi, H-J. Gao, A. K. Geim, K. S. NovoselovCommensurate–incommensurate transition in graphene on hexagonal boron nitride Nature Physics Volume 10, Issue , pp 451 ( (2014)

I. K. Razumov, D. V. Boukhvalov, M. V. Petrik, V. N. Urtsev, A. V. Shmakov, M. I. Katsnelson, Yu. N. Gornostyrev Role of magnetic degrees of freedom in a scenario of phase transformations in steel Physical Review B Volume 90, Issue , pp 094101 ( (2014)

I.L. Lomaev, D.L. Novikov, S.V. Okatov, Yu. N. Gornostyrev, A. Cetel, M. Maloney, R. Montero, S.F. Burlatsky On mechanism of sulfur fast diffusion in 3d transition metals Acta Materialia, Volume 67, Issue , pp 95-101 ( (2014)

Leonov I., Poteryaev A.I., Gornostyrev Y.N., Lichtenstein A.I., Katsnelson M.I., Anisimov V.I., Vollhardt D., Electronic correlations determine the phase stability of iron up to the melting temperature Scientific Report Volume 4, Issue , pp 5585 ( (2014)

A. K. Zhuravlev, Yu. N. Gornostyrev Effect of Magnetoelastic Interaction on the Thermodynamics of Ferromagnets: Simulation by the Method of Spin–Lattice Dynamics Journal Of Experimental And Theoretical Physics Volume 119, Issue , pp 503-513 (2014)

Ponomareva A.V., Gornostyrev Yu.N., Abrikosov I.A First-principles study of 4d solute diffusion in nickelAb initio calculation of the solution enthalpies of substitutional and interstitial impurities in paramagnetic fcc Fe Physical Review B Volume 90, Issue , pp 014439 (2014)

Serikov V.V., Kleinerman N.M., Vershinin A.V., Mushnikov N.V., Protasov A.V., Stashkova L.A., Gorbatov O.I., Ruban A.V., Gornostyrev Y.N. First-principles study of 4d solute diffusion in nickel Journal of Alloys and Compounds Volume 614, Issue , pp 297-304 (2014)

I.L.Lomaev, D.L.Novikov, S.V.Okatov, Yu.N.Gornostyrev, S.F.Burlatsky First-principles study of 4d solute diffusion in nickel Journal of Materials Science Volume 49, Issue , pp 4038-4044 (2014)

M. V. Petrik , Yu. N. Gornostyrev, Local deformations and chemical bonding in Fe-X (X = Si, Al, Ga, Ge) soft magnetic alloys The Physics of Metals and Metallography Volume 114, Issue 6, pp 469-473 (2013)

M. V. Petrik, O. I. Gorbatov, Yu. N. Gornostyrev, Effect of magnetism on the solution energy of 3p (Al, Si) and 4p (Ga, Ge) elements in iron The Physics of Metals and Metallography Volume 114, Issue 11, pp 885-892 (2013)

I.K. Razumov, Yu. N. Gornostyrev, M. I. Katsnelson , Effect of magnetism on kinetics of gamma-alpha transformation and pattern formation in iron Journal of physics : Condensed Matter Vol.25 p.135401 (2013)

M. A. Akhukov, A. Fasolino, Y. N. Gornostyrev, and M. I. Katsnelson, Dangling bonds and magnetism of grain boundaries in graphene , Physical review B Vol.85, p.115407 (2012)

I. Leonov, A. I. Poteryaev, V. I. Anisimov, and D. Vollhardt, Calculated phonon spectra of paramagnetic iron at the α-γ phase transition, Physical review B Vol.85, p.020401(R) (2012)

O.I. Gorbatov, P.A. Korzhavyi, A.V. Ruban, B. Johansson, Yu.N. Gornostyrev, Vacancy–solute interactions in ferromagnetic and paramagnetic bcc iron: Ab initio calculations, Journal of Nuclear Materials, Volume 419, Issues 1–3 , P. 248–255 (2011)

S. V. Okatov, Yu. N. Gornostyrev, A. I. Lichtenstein, M. I. Katsnelson, Magnetoelastic coupling in γ-iron, arXiv:1111.4432v1 [cond-mat.mtrl-sci] (2011)

Oleg I. Gorbatov, Yuri N. Gornostyrev, Andrey R. Kuznetsov, Andrei V. Ruban, Effect of magnetism on short-range order formation in Fe-Si and Fe-Al alloys, Solid State Phenomena, Vols. 172-174 p. 618-623 (2011)

Oleg I. Gorbatov, Pavel A. Korzhavyi, Andrei V. Ruban, Yuri N. Gornostyrev, Dependence of vacancy-solute interactions on magnetic state in dilute iron-based alloys, Solid State Phenomena, Vols. 172-174 pp 979-984 (2011)

O. I. Gorbatov, A. R. Kuznetsov, Yu. N. Gornostyrev, A. V. Ruban, N. V. Ershov, V. A. Lukshina , Yu. P. Chernenkov, V. I. Fedorov Role of magnetism in the formation of a short-range order in iron-silicon alloys, Journal of Experimental and Theoretical Physics vol.112, p.848 (2011)

P. Panfilov,Y. N. Gornostyrev, A. R. Kuznetsov, Breakdown of relationship between chemical bonding and deformation behavior of crystalline materials, TMS Annual Meeting Volume 2, P. 13-24 (2010)

L.E. Karkina, I.N. Karkin, Y.N.Gornostyrev, Computer modeling of interaction between edge dislocation and Cu precipitates in BCC iron, Izvestia RAN. Physics series, Vol. 74, № 5, P. 686–688 (2010) (RUS)

V.N. Urtsev, Y.N. Gornostyrev, M.I. Katsnelson, A.V. Shmakov, A.V. Korolev, V.N. Degtyarev, E.D. Mokshin, V.I. Voronin Interplay of magnetic and lattice degrees of freedom in Fe-C system , Steel №7, (2010) (RUS)

O. I. Gorbatov, A. V. Ruban, P. A. Korzhavyi, Yu. N. Gornostyrev, Effect of magnetism on precipitation of Cu in bcc Fe: Ab-initio based modeling, Mater. Res. Soc. Symp. Proc. Vol. 1193, (2009)

S. V. Okatov, A. R. Kuznetsov, Yu. N. Gornostirev, V. N. Urtsev, M. I. Katsnelson, Effect of magnetic state on the γ-α transition in iron: First-principles calculations of the Bain transformation path, Physical review B Vol.79, p.094111 (2009)

I. K. Razumov, Yu. N. Gornostyrev, A. Ye. Yermakov, Kinetics of phase transformations in the ordered nanograined alloys, Rev. Adv. Mater. Sci. 18 p.767-773 (2008)

I. K. Razumov, Yu. N. Gornostyrev, M. I. Katsnelson, Intrinsic nanoscale inhomogeneity in ordering systems due to elastic-mediated interactions, EPL, Vol.80 p.66001 (2007)

D. W. Boukhvalov, Yu. N. Gornostyrev, M. I. Katsnelson, A. I. Lichtenstein, Magnetism and Local Distortions near Carbon Impurity in γ-Iron, PRL Vol.99, p.247205 (2007)

A.R. Kuznetsov, Yu.N. Gornostyrev, N.V. Ershov, V.A. Lukshina, Yu.P. Chernenkov, V.I. Fedorov, Atomic Displacements and Short-Range Order in the FeSi Soft Magnetic Alloy: Experiment and Ab Initio Calculations , Physics of the Solid State. Vol. 49. P. 2290 (2007)

V. I. Voronin , I. F. Berger, Yu. N. Gornostyrev, V. N. Urtsev, A. R. Kuznetsov, A. V. Shmakov, Composition of cementite in the dependence on the temperature. In situ neutron diffraction study and Ab initio calculations, JETP Letters, Vol. 91, Issue 3, p 143-146 (2010)

Talks

Yu. N Gornostyrev, A.R.Kuznetsov, I.K.Razumov, I.N.Karkin, L.E.Karkina, Atomistic investigation of the grain boundary segregations, invited talk on International conference BNM 2011, Ufa, August 2011.

O.I. Gorbatov, P.A. Korzhavyi, A.V. Ruban, Yu.N. Gornostyrev, Dependence of vacancy-solute interactions on magnetic state in dilute Fe-based alloys, International conference PTM 2010, June 2010, Avignon, France.

O.I. Gorbatov, Yu.N. Gornostyrev, A.R. Kuznetsov, A.V. Ruban, Magnetism driven the short range order formation in Fe-Si and Fe-Al alloys, International conference PTM 2010, June 2010, Avignon, France.

Yu. N Gornostyrev, Solid solution hardening and solid solution softening. Electronic effects in dislocation-impurity interactions, International workshop ADIS 2010, October 2010, Ringberg, Germany

S. Okatov, A. Zhuravlev, Yu.N. Gornostyrev, M.I. Katsnelson, A.I. Lichtenstein, Spin-lattice coupling and thermal expansion of iron, International workshop ADIS 2010, October 2010, Ringberg, Germany

M. Petrik, O.I. Gorbatov, Yu. N. Gornostyrev, A.V. Ruban, Effect of magnetism on interaction between solute atoms in Fe-X (X=Si, Al, Ga, Ge) alloys, International workshop ADIS 2010, October 2010, Ringberg, Germany

Yu. N Gornostyrev, A.R.Kuznetsov, S.V. Okatov, Mechanism of martensitic transition in iron alloys. Ab initio calculations and modeling. invited talk on V International conference "Phase transitions and stregth of crystals" (FPPK - 2008), Chernogolovka, November, 2008.

Yu. N Gornostyrev, Effect grain boundaries on the martensitic transformation: MD simulation, invited talk on International conference BNM, Ufa, August 2007.

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