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Computational Materials Discovery Laboratory

Invited researcher Artyom Romaevich Oganov
Contract number
Time span of the project

As of 30.01.2020

Number of staff members
scientific publications
Objects of intellectual property
General information
Name of the project:  Computer design of materials
Strategy for Scientific and Technological Development Priority Level: а

Goals and objectives

Project objective: Developing new methods of computer design and applying them to solve a wide range of scientific problems

Research directions: Computer design of materials

The practical value of the study

  • We have enhanced the USPEX software complex that is used for computer design of materials. Computer design methods allow to perform quantitative search of materials with optimal characteristics: for instance, firmness, dielectric permittivity, thermoelectric qualities. This accelerates development of new materials, save time and resources. New materials can replace traditional ones and be used for producing various devices increasing their efficiency. It can lead to reduction of dimensions of processors, replacement of traditional materials in household appliances, engines.
  • New reconstructions pf methane oxide have been predicted.
  • We have predicted and synthesized new stable compounds of natrium chloride: NaCl3 and NaCl7, Na3Cl, Na3Cl2, Na2Cl. It turned out that such unusual compounds form in practically any chemical system under pressure.
  • Our Laboratory has predicted and synthesized a new stable compound of helium – Na2He.
  • We have predicted and synthesized a number of borophenes (two-dimensional phases of boron with metalloid and metal type conductivity.

Education and career development:

  • We have conducted two English-language international English-language conferences «New Approaches in Materials Design» (Moscow, 2014 and 2015). Lecturers of the conferences have read a number of popular scientific lectures (videos are available at www.postnauka.ru).
  • 2 new course programs: «Theoretical basics of nanotechnologies» and «Structure and qualities of materials».
  • We have organized international internships of undergraduate and postgraduate students. More than 20 foreign students have completed training at the Laboratory.
  • The Laboratory has conducted a crush course in chemical bonds (2015). The course was read by French researcher Gilles Frapper exclusively upon our invitation.
  • Our staff have been organizing 6 international schools on design of materials per year.

Organizational and structural changes: The Riurik supercomputer has been created at the Moscow Institute of Physics and Technology. The research conducted using the supercomputer lead to about 100 scientific publications and several dissertations.

Other results:

The leading scientist Prof. Oganov has released publications and delivered speeches for the media: a popular science article at the «Biomolecule» portal entitled «Laboratory of computer design of materials: what can USPEX do?» (03.07.2016), a publication in the «For Science» journal (issue 2, 2016, pp. 20-21) with titles «The USPEX formula», «Physicists have “closed” technetium carbide» (the «Impulse» news blog, 28 March 2016), «Scientists from MIPT have understood the true reason of formation of “forbidden” salts» (the «Impulse» news blog, 15 February 2016), «Accidental discoveries and new materials» (the «Cockloft» internet portal), interviews for the «Echo of Moscow» radio and the «Expert» journal.


  • Northwestern Polytechnical University (China), Stony Brook University (USA): joint publications, internships of employees
  • Carnegie Institution for Science(USA), University of Milan (Italy), University of Paris (France), University of Tokyo (Russia), Samara State University: joint research and publications

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Oganov A.R., Saleh G., Kvashnin A.G. (Editors).
Computational Materials Discovery. Royal Society of Chemistry. ISBN: 978-1-78262-961-0 (2018).
Wang Z.H., Zhou X.F., Zhang X., Zhu Q., Dong H.F., Zhao M., Oganov A.R.
Phagraphene: A Low-Energy Graphene Allotrope Composed of 5–6–7 Carbon Rings with Distorted Dirac Cones. Nano Letters 15(9): 6182-6186 (2015).
Niu H.Y., Oganov A.R., Chen X.Q., Li D.Z.
Prediction of novel stable compounds in the Mg-Si-O system under exoplanet pressures. Scientific Reports 5: 18347 (2015).
Wang Q., Oganov A. R., Zhu Q., & Zhou X.-F.
New reconstructions of the (110) surface of rutile TiO2 predicted by an evolutionary method. Physycal Review Letters 113(26): 266101 (2014).
Lepeshkin S., Baturin V., Tikhonov E., Matsko N., Uspenskii Y., Naumova A., Feya O., Schoonen M.A., Oganov A.R.
Super-oxidation of silicon nanoclusters: magnetism and reactive oxygen species at the surface. Nanoscale 8: 1816-1820 (2016).
Kvashnin A.G., Zakaryan H.A., Zhao C., Duan Y., Kvashnina Y.A., Xie C., Dong H. and Oganov A.R.
New tungsten borides, their stability and outstanding mechanical properties. The Journal of Physycal Chemistry Letters 9(12): 3470-3477 (2018).
Kruglov I.A., Kvashnin A.G., Goncharov A.F., Oganov A.R., Lobanov S.S., Holtgrewe N., Jiang S., Prakapenka V.B., Greenberg E., Yanilkin A.V.
Uranium polyhydrides at moderate pressures: Prediction, synthesis, and expected superconductivity. Science Advances 4(10): eaat9776 (2018).
Lepeshkin S.V., Baturin V.S., Uspenskii Yu.A., Oganov A.R.
Method for simultaneous prediction of atomic structure of nanoclusters in a wide area of compositions. The Journal of Physycal Chemistry Letters 10(1): 102-106 (2019).
Niu H., Niu S., Oganov A.R.
Simple and accurate model of fracture toughness of solids. Journal of Applied Physics 125(6): 065105 (2019).
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