Alexander Kvashnin

Computational search for novel materials with optimal desired properties
– Superhard materials with high hardness in combination with high fracture toughness
– Development new methods for calculation physical properties of materials
– Superconducting materials with high-Tc at ambient conditions
– Study of formation of low-dimensional materials in free-standing state and on the substrates
– Noncovalent interactions in different molecular crystals
– Prediction of materials using AI (together with Lab of Prof. A. Shapeev)

BOOKS
1. R. Oganov, G. Saleh, A.G. Kvashnin (Editors). Computational Materials Discovery. Royal Society of Chemistry. ISBN: 978-1-78262-961-0 (2018)
PATENTS
1. V. Brazhkin, V.I. Bugakov, I.P. Zibrov, V.P. Filonenko, A.R. Oganov, A.G. Kvashnin, A.Ya. Zakirov, A.A. Osiptsov. 2019. Method of synthesis of superhard material and superhard material based on tungsten pentaboride. RU 2698827. filed August 01, 2018 and issued August 30, 2019.

PAPERS IN REFEREED JOURNALS AND PREPRINTS

46          I.A. Kruglov, D.V. Semenok, H. Song, R. Szczęśniak, I.A. Wrona, R. Akashi, M.M. Davari Esfahani, D. Duan, T. Cui, A.G. Kvashnin, and A.R. Oganov, Superconductivity of LaH10 and LaH16 polyhydrides, Phys. Rev. B, 101, 024508 (2020) (DOI: 10.1103/PhysRevB.101.024508)
45          D.V. Semenok, A.G. Kvashnin, A.G. Ivanova, V. Svitlyk, V.Y. Fominski, A.V. Sadakov, O.A. Sobolevskiy, V.M. Pudalov, I.A. Troyan, and A.R. Oganov, Superconductivity at 161 K in Thorium Hydride ThH10: Synthesis and Properties, Mat. Today, ASAP (2019) (DOI: 10.1016/j.mattod.2019.10.005)
44          T. Joseph, M. Ghorbani-Asl, A.G. Kvashnin, K.V. Larionov, Z.I. Popov, P.B. Sorokin, A.V. Krasheninnikov, Nonstoichiometric Phases of Two-Dimensional Transition-Metal Dichalcogenides: From Chalcogen Vacancies to Pure Metal Membranes, J. Phys. Chem, Lett., 10, 6492-6498 (2019) (DOI: 10.1021/acs.jpclett.9b02529)
43          A.G. Kvashnin, D.G. Kvashnin, A.R. Oganov, Novel Unexpected Reconstructions of (100) and (111) Surfaces of NaCl: Theoretical Prediction, Sci. Rep. 9, 14267 (2019) (DOI: 10.1038/s41598-019-50548-8)
42          D. Zhou, D.V. Semenok, H. Xie, A.I. Kartsev, A.G. Kvashnin, X. Huang, D. Duan, A.R. Oganov, T. Cui, High-Pressure Synthesis of Magnetic Neodymium Polyhydrides, arXiv:1908.08304v1 (2019)
41          I.A. Troyan, D.V. Semenok, A.G. Kvashnin, A.G. Ivanova, V.B. Prakapenka, E. Greenberg, A.G. Gavriliuk, I.S. Lyubutin, V.V. Struzhkin, A.R. Oganov, Synthesis and Superconductivity of Yttrium Hexahydride Im3 ̅m-YH6, arXiv:1908.01534v1 (2019)
40          A.G. Kvashnin, Yu.A. Kvashnina, D.V. Rybkovskiy, A.R .Oganov, Stable Molybdenum Borides: Higher Boride MoB5, arXiv:1907.05665v1 (2019)
39          A.G. Kvashnin, Z. Allahyari, A.R. Oganov, Computational Discovery of Hard and Superhard Materials, J. Appl. Phys., 126, 040901 (2019) (DOI: 10.1063/1.5109782)
38          D.G. Kvashnin, A.G. Kvashnin, E. Kano, A. Hashimoto, M. Takeguchi, H. Naramoto, S. Sakai, P.B. Sorokin, Two-Dimensional CuO Inside the Supportive Bilayer Graphene Matrix, J. Phys. Chem. C. 123, 28, 17459-17465 (2019) (DOI: 10.1021/acs.jpcc.9b05353)
37          C. Xie, Q. Zhang, H.A. Zakaryan, H. Wan, N. Liu, A.G. Kvashnin and A.R. Oganov, Stable and hard hafnium borides: A first-principles study, J. Appl. Phys., 125, 205109 (2019) (DOI: 10.1063/1.5092370)
36          D.V. Semenok, I.A. Kruglov, A.G. Kvashnin and A.R. Oganov, On Distribution of Superconductivity in Metal Hydrides, arXiv:1806.00865v2 (2018)
35          A. Kartsev, O. Feya, N. Bondarenko, A.G. Kvashnin, Stability and magnetism of FeN high-pressure phases, Phys. Chem. Chem. Phys., 21, 5262-5273 (2019) (DOI: 10.1039/C8CP07165A)
34          A.G. Kvashnin, D. V. Semenok, I. A. Kruglov and A. R. Oganov, High-Temperature Superconductivity in Th-H System at Pressure Conditions, ACS Appl. Mater. & Interfaces, 10, 50, 43809-43816 (2018) (DOI: 10.1021/acsami.8b17100)
33          A.I. Kruglov, A.G. Kvashnin, A.F. Goncharov, A.R. Oganov, S.S. Lobanov, N. Holtgrewe, S. Jiang, V.B. Prakapenka, E. Greenberg and A.V. Yanilkin, Uranium polyhydrides at moderate pressures: prediction, synthesis, and expected superconductivity, Sci. Adv. 4, 10, eaat9776 (2018) (DOI: 10.1126/sciadv.aat9776)
32          A.G. Kvashnin, H.A. Zakaryan, C. Zhao, Y. Duan, Yu.A. Kvashnina, C. Xie, H. Dong, A.R. Oganov, New Tungsten Borides, Their Stability and Outstanding Mechanical Properties, J. Phys. Chem. Lett. 9, 3470-3477 (2018) (DOI: 10.1021/acs.jpclett.8b01262)
31          D.V. Semenok, A.G. Kvashnin, I.A. Kruglov, A.R. Oganov, Actinium Hydrides AcH10, AcH12, AcH16 as High-Temperature Conventional Superconductors, J. Phys. Chem. Lett. 8, 1920-1926 (2018) (DOI: 10.1021/acs.jpclett.8b00615)
30          A.G. Kvashnin, I.A. Kruglov, D.V. Semenok, A.R. Oganov, Iron Superhydrides FeH5 and FeH6: Stability, Electronic Properties, and Superconductivity, J. Phys. Chem. C, 122 (8), pp 4731–4736 (2018) (DOI: 10.1021/acs.jpcc.8b01270)
29          A.G. Kvashnin, P.B. Sorokin, L.A. Chernozatonskii, Layered heterostructures based on graphene, hexagonal zinc oxide and molybdenum disulfide: Modeling of geometry and electronic properties, Comp. Mat. Sci., 142, 32-37 (2018) (DOI: 10.1016/j.commatsci.2017.09.040)
28          A.G. Kvashnin, P.V. Avramov, D.G. Kvashnin, L.A. Chernozatonskii, P.B. Sorokin, Features of Electronic, Mechanical, and Electromechanical Properties of Fluorinated Diamond Films of Nanometer Thickness, J. Phys. Chem. C., 121, 28484-28489 (2017) (DOI: 10.1021/acs.jpcc.7b07946)
27          H.A. Zakaryan, A.G. Kvashnin, A.R. Oganov, Stable reconstruction of the (110) surface and its role in pseudocapacitance of rutile-like RuO2, Sci. Rep., 7, 10357 (2017) (DOI: 10.1038/s41598-017-10331-z)
26          Yu.A. Kvashnina, D.G. Kvashnin, A.G. Kvashnin, P.B. Sorokin, New allotropic forms of carbon based on С60 and С20 fullerenes with specific mechanical characteristics, JETP Lett., 105, 419-425 (2017) (DOI: 10.1134/S0021364017070104)
25          A.G. Kvashnin, A.R. Oganov, A.I. Samtsevich, Z. Allahyari, Computational Search for Novel Hard Chromium-Based Materials, J. Phys. Chem. Lett., 8, 755-764 (2017) (DOI: 10.1021/acs.jpclett.6b02821)
24          D.G. Kvashnin, O.P. Kvashnina, P.V. Avramov, P.B. Sorokin, A.G. Kvashnin, Novel hybrid C/BN two-dimensional heterostructures, Nanotechnology, 28, 085205 (2017) (DOI: 10.1088/1361-6528/aa55e9)
23          Yu.A. Kvashnina, A.G. Kvashnin, L.A. Chernozatonskii, P.B. Sorokin, Fullerite-based nanocomposites with ultrahigh stiffness. Theoretical investigation, Carbon, 115, 546–549 (2017) (DOI: 10.1016/j.carbon.2017.01.028)
22          A.G. Kvashnin, P.V .Avramov, S. Sakai, Yu.S. Nechaev, P.B. Sorokin, Estimation of graphene surface stability against the adsorption of environmental and technological chemical agents, Phys. Stat. Sol. B, 254, 6, 1600702 (2017) (DOI: 10.1002/pssb.201600702)
21          L.Yu. Antipina, A.G. Kvashnin, P.B. Sorokin, L.A. Chernozatonskii, The possible formation of magnetic FeS2 phase in two-dimensional MoS2 matrix, Phys. Chem. Chem. Phys., 18, 26956-26959 (2016) (DOI: 10.1039/C6CP05065D)
20          L.A. Chernozatonskii, A.G. Kvashnin, P.B. Sorokin, Heterostructures based on graphene and MoS2 layers decorated by C60 fullerenes, Nanotechnology, 27, 365201-365206 (2016) (DOI: 10.1088/0957-4484/27/36/365201)
19          A.G. Kvashnin, E.Y. Pashkin, B.I. Yakobson, P.B. Sorokin, Ionic Graphitization of Ultrathin Films of Ionic Compounds, J. Phys. Chem. Lett. 7, 2659−2663 (2016) (DOI: 10.1021/acs.jpclett.6b01214)
18          A.G.  Kvashnin, P.B. Sorokin, B.I. Yakobson, Flexoelectricity in Carbon Nanostructures: Nanotubes, Fullerenes, and Nanocones, J. Phys. Chem. Lett. 6, 2740–2744 (2015) (DOI: 10.1021/acs.jpclett.5b01041)
17          A.G. Kvashnin, O.P. Kvashnina, D.G. Kvashnin, Hydrogen adsorption study. Formation of quantum dots on graphene nanoribbons within tight- binding approach, Nanotechnology, 26, 175704-175708 (2015) (DOI: 10.1088/0957-4484/26/17/175704)
16          Yu.A. Kvashnina, A.G. Kvashnin, M.Yu. Popov, B.A. Kulnitskiy, I.A. Perezhogin, E.V. Tyukalova, L.A. Chernozatonskii, P.B. Sorokin and V.D. Blank, Toward the Ultra-incompressible Carbon Materials. Computational Simulation and Experimental Observation, J. Phys. Chem. Lett. 6, 2147–2152 (2015) (DOI: 10.1021/acs.jpclett.5b00748)
15          P.B. Sorokin, A.G. Kvashnin, Z. Zhu, D. Tománek, Spontaneous Graphitization of Ultrathin Cubic Structures: A Computational Study, Nano Letters, 14, 7126-7130 (2014) (DOI: 10.1021/nl503673q)
14          A.G. Kvashnin, P.B. Sorokin, D. Tománek, Graphitic phase of NaCl. Bulk properties and nanoscale stability, J. Phys. Chem. Lett., 5, pp. 4014−4019 (2014) (DOI: 10.1021/jz502046f)
13          Y. Sun, A.G. Kvashnin, P.B. Sorokin, B.I. Yakobson, W.E. Billups, Radiation-Induced Nucleation of Diamond from Amorphous Carbon: Effect of Hydrogen, J. Phys. Chem. Lett. 5, pp. 1924−1928 (2014) (DOI: 10.1021/jz5007912)
12          A.G. Kvashnin, L.A. Chernozatonskii, B.I. Yakobson, P.B. Sorokin, Phase Diagram of Quasi-Two-Dimensional Carbon, From Graphene to Diamond, Nano Lett., 14 (2), pp 676–681 (2014) (DOI: 10.1021/nl403938g)
11          A.G. Kvashnin, P.B. Sorokin, Lonsdaleite Films with Nanometer Thickness, J. Phys. Chem. Lett., 5, pp 541–548 (2014) (DOI: 10.1021/jz402528q)
10          Yu.A. Kvashnina, A.G. Kvashnin, P.B. Sorokin, Investigation of new superhard carbon allotropes with promising electronic properties, J. Appl. Phys. 114, 183708 (2013) (DOI: 10.1063/1.4829002)
9             L.A. Chernozatonskii, D.G. Kvashnin, P.B. Sorokin, A.G. Kvashnin, J.W. Brüning, Strong Influence of Graphene Island Configurations on the Electronic Properties of a Mixed Graphene/Graphane Superlattice, J. Phys. Chem. C., 116 (37), 20035-20039 (2012) (DOI: 10.1021/jp304596y)
8             L.A. Chernozatonskii, P.B. Sorokin, A.A. Kuzubov, B.P. Sorokin, A.G. Kvashnin, D.G. Kvashnin, P.V. Avramov, B.I. Yakobson, Influence of Size Effect on the Electronic and Elastic Properties of Diamond Films with Nanometer Thickness, J. Phys. Chem. C., 115 (1), pp 132–136, (2011) (DOI: 10.1021/jp1080687)
7             A.G. Kvashnin, P.B. Sorokin, D.G. Kvashnin, The Theoretical Study of Mechanical Properties of Graphene Membranes, Fullerenes, Nanotubes and Carbon Nanostructures, 18, 4-6, 497-500, (2010) (DOI: 10.1080/1536383X.2010.488160)
6             L. Song, L. Ci, H. Lu, P.B. Sorokin, C. Jin, J. Ni, A.G. Kvashnin, D.G. Kvashnin, J. Lou, B.I. Yakobson, P.M. Ajayan, Large Scale Growth and Characterization of Atomic Hexagonal Boron Nitride Layers, Nano Letters, 10 (8), 3209-3215, (2010) (DOI:10.1021/nl1022139)
5             P.B. Sorokin, A.G. Kvashnin, D.G. Kvashnin, J.A. Filicheva, P.V. Avramov, A.S. Fedorov and L.A. Chernozatonskii, Theoretical Study of Atomic Structure and Elastic Properties of Branched Silicon Nanowires, ACS Nano, 4, N5, 2784-2790 (2010), (DOI: 10.1021/nn9018027)
4             P.B. Sorokin, D.G. Kvashnin, A.G. Kvashnin, P.V. Avramov, L.A. Chernozatonskii, Theoretical Study of Elastic Properties of SiC Nanowires of Different Shapes, J. Nanosci. Nanotechnol. 10, 4992-4997 (2010), (DOI: 10.1166/jnn.2010.2424)
3             A.G. Kvashnin, P.B. Sorokin, D.G. Kvashnin, Theoretical Investigation of Mechanical Properties of Graphene Membranes by Means of Molecular Mechanics, Journal of Siberian Federal University. Mathematics & Physics, 2(4), pp. 426-431 (2009)
2             L.A. Chernozatonskii, P.B. Sorokin, A.G. Kvashnin and D.G. Kvashnin, Diamond-like C2H nanolayer, diamane: Simulation of the structure and properties. JETP Letters, 90 2 pp. 134-138 (2009) (DOI:10.1134/S0021364009140112)
1             P.B Sorokin, P.V. Avramov, A.G. Kvashnin, D.G. Kvashnin, S.G. Ovchinnikov. Density functional study of <110> oriented thin silicon nanowires. Phys. Rev. B 77, 235417 (2008) (DOI: 10.1103/PhysRevB.77.235417).

 OTHER PAPERS
1. D.V. Semenok, A.G. Kvashnin, A.G. Ivanova, V. Svitlyk, V.Y. Fominski, A.V. Sadakov, O.A. Sobolevskiy, V.M. Pudalov, I.A. Troyan, and A.R. Oganov, Superconductivity at 161 K in Thorium Hydride ThH10, ESRF Highlights 2019, (2020) 

PAPERS IN RUSSIAN

7             Ю.А. Квашнина, А.Г. Квашнин, Л.А. Чернозатонский, П.Б. Сорокин, Ультратвердый углеродный нанокомпозит на основе фуллерита, Природа, 7, 1223, 85-85 (2017)
6             Ю.А. Квашнина, А.Г. Квашнин, Т.П. Сорокина, О.П. Квашнина, П.Б. Сорокин, Моделирование ультратвердого фуллерита. Теоретическое исследование, изв. вузов. химия и хим. технология, 58(5), p. 19-21 (2015)
5             А.Г. Квашнин, О.П. Квашнина, Т.П. Сорокина, П.Б. Сорокин, W.E. Billups, Моделирование фазового превращения аморфного углерода в алмаз под действием ионизирующего излучения, изв. вузов. химия и хим. технология, 58(5), p. 22-24 (2015)
4             А.Г. Квашнин, Ю.А. Квашнина, Л.Ю. Антипина, О.П. Квашнина, Т.П. Сорокина, П.Б. Сорокин, Фазовые переходы в квазидвумерных углеродных материалах, изв. вузов. химия и хим. технология, 57(5), с. 71-74 (2014)
3             Ю.А. Квашнина, А.Г. Квашнин, Л.Ю. Антипина, Т.П. Сорокина, П.Б. Сорокин, Исследование механических и электронных свойств новых аллотропных форм углерода, изв. вузов. химия и хим. технология, 56(7), сс. 30-33 (2013)
2             А.Г. Квашнин, Ю.А. Квашнина, Л.Ю. Антипина, П.Б. Сорокин, Зависимость давления и температуры фазовых переходов «многослойный графен – сверхтонкая алмазная пленка» от их толщины, Естественные и технические науки, №6, СС. – 43-44, (2012)
1             А.Г. Квашнин, П. Б. Сорокин, Исследование особенностей фазовых переходов в сверхтонких алмазных пленках, изв. вузов. химия и хим. технология, 55(6), сс. 4-7 (2012)

Candidate of Sciences degree in condensed matter physics, Moscow Institute of Physics and Technology, 2016
M.Sc. in Applied Physics and Mathematics, Moscow Institute of Physics and Technology, 2012
B.Sc. in Physics, Siberian Federal University, Krasnoyarsk, 2010

Cources and Workshops

• 25.01.2009-05.02.2009 VII Winter School of Theoretical Physics «Introduction in the Theory of Nanostructures», Laboratory of Theoretical Physics of Joint Institute for Nuclear Research (LTP JINR), Dubna, Russia
• 28.06.2009-04.07.2009 European Summer University “The Secrets of the Atomic Nucleus”, UFR de Physique et ingénierie, Strasburg, France
• 10.08.2009-20.08.2009 Summer School “Physics of elementary particles on the threshold of LHC”, Protvino, Russia
• 13.01.2011-15.01.2011 15th International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods, The Abdus Salam International Center for Theoretical Physics (ICTP), Trieste, Italy
• 17.01.2011-21.01.2011 Hands-on Tutorial on Electronic Structure Computations, The Abdus Salam International Center for Theoretical Physics (ICTP), Trieste, Italy
• 05.03.2012-16.03.2012 43rd IFF Spring School “Scattering Methods for ”Condensed Matter Research: Towards Novel Applications at Future Sources”, Forschungszentrum Jülich, Germany
• 25.06.2012-07.07.2012 Summer Supercomputer Academy, MSU, Moscow, Russia
• 08.04.2013-12.04.2013 Yambo hands-on tutorial on electronic and optical excitations: from basic to advanced applications, CECAM-HQ-EPFL, Lausanne, Switzerland
• 24.08.2014-05.09.2014 5th International Summer School on MODERN COMPUTATIONAL SCIENCE, Computational Quantum Chemistry, University of Oldenburg, Oldenburg, Germany (earned 4 ECTS credit points)
• 06.10.2014-11.10.2014 Workshop Particle-based Simulations for Hard and Soft Matter, Institute for Computational Physics, University of Stuttgart, Germany

Current projects

• (2019-2020) Russian Foundation of Basic Research project № 19-03-00100, “Study of superconductivity with electron-phonon coupling mechanism in hydrides, borides and carbides of transition metals stabilized by pressure” (head of the project)
• (2018-2019) UMNIK program, Light elements: superconducting ternary systems with light elements (head of the project)
• (2017-2020) Industry project with LLC “Gazpromneft’ NTC”, “Design new superhard materials for the cutters of the drill bit, and their subsequent synthesis and testing” (key participant)

Past projects

• (2018-2019) Russian Science Foundation project № 17-73-20038. Computational materials design of new materials with optimal hardness and fracture toughness (head of the project)
• (2016-2018) Russian Science Foundation project № 16-13-10459. New methods for search of materials with optimal properties.
• (2015-2016) Skoltech Translational Research and Innovation Program. Low-k materials design
• (2014-2016) Russian Science Foundation project № 14-12-01217. Simulations of structure and properties of new multylayered nanomaterials based on TMDs and BN-graphene layered structures
• (2012-2015) Russian Foundation of Basic Research program № 12-02-31261. Investigation of features of electronic, elastic and mechanical properties of materials based on diamond clusters with nanometer size
• (2012-2014) Research project of Federal Target program № 14.В37.21.1645. Investigation of fabrication ways and properties of single-crystal diamond film with nanometer thickness
• (2008) The grant of Siberian Federal University (SFU) “Competition of youth research projects (SFU) 2008” for the project “Investigation of low-dimensional nanostructures using quantum-chemical methods of calculations”

• (2009) Award for young talents of the Mayor of Krasnoyarsk for outstanding achievements in scientific and educational activity
• (2009-2010) Scholarship of the President of Russian federation for students
• (2010-2011) L.V. Kirensky’s scholarship for achievements in the field of Mathematical and Physical Sciences
• (2010-2012) Scholarship of non-profit programs “Dynasty”
• (2011-2012) MIPT’s increased scholarship for achievements in scientific research
• (2013-2015) Scholarship of President of Russian Federation for young scientists and PhD students (competition SP-2013)
• (2014-2015) Scholarship of President of Russia for PhD students  (№ 1434, November 10, 2014)

• Russia24 about our work on superhard materials
• Podcast: How to find new materials with desired properties
• Testing of new superhard materials by Gazprom neft
• Finding alternatives to diamonds for drilling
• New superhard materials for oil and gas mining
• Prediction and experimental synthesis of new superhard materials for drill bit cutters
• New method for development of new superhard materials with desired properties
• Theoretical investigations of ultrahard carbon fullerite-based nanocomposites, Materials Today
• Prediction of graphitization of ultrathin films of NaCl
• Recent work on the creations of diamond from the coalPrediction of the fabrication of diamond films without external pressure, and in Russian
• Growth and investigations of hexagonal boron nitride