Computational Materials Discovery Laboratory

• 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.

Collaborations:

• 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