Laboratory for the Modelling and Design of New Materials

• We have studied impact of pressure on electron structure, thermodynamic and mechanical qualities of 5d-transitional metals. Analysis of the Fermi surfaces of HCP Os under pressure allowed to find visible changes of Fermi topology of the surface in the range of pressures from 0 to 247 GPa corresponding to electron topological transfers.
• We have fond the effect of overlapping of electron levels of core states of Os during its compression to record high static pressures (about 400 GPa). Results of this work have been published in the Nature journal.
• Our research has experimentally proven results of modeling effects of ultra-high pressure on electron structure and qualities of Ni oxide. It has been shown that Ni oxide possesses the most stable antiferromagnetic structure among all the structures obtained so far. The structure does not disintegrate at pressures of up to 200 GPa.
• The Laboratory has enhanced methods of description of growth and phase transitions in nanomaterials as well as methods of modeling materials with anharmonicity effects at finite temperatures and materials with unorddered. For the latter we have proposed a completely new method based on a combination of methods off magnetic special quasi-ordered structures and selection of magnetic implementations that allows to model qualities of admixtures in the paramagnetic phase of magnetic materials.
• Our researchers have studied impact of multielectron effects on physical qualities of iron in extreme conditions of ultra-high pressures and temperatures. It has been determined that electron-electron scattering in ε-Fe corresponds to almost ideal behavior of Fermi liquids. We have proven that this leads to transformation/modification of the Wiedemann–Franz law. As a consequence, electron-electron heat resistance increases significantly, so that it can be compared to electron-phonon resistance.
• We have proposed a new mechanism of morphological phase transition during growth of nanoclusters.
• Our researchers have synthesized and theoretically studied new ferro-nitrogen compounds. We have found structural and thermodynamic parameters of discovered polynitrides in stability intervals of the reviewed phases, including state equations and cubic compression rates. We have studied features of behavior of electron structure during change of pressure. Our researchers have conducted analysis of change of nature of chemical nitrogen bonds o in discovered polynitrides.
• The Laboratory has found a new class of 2D materials based on maxen with Dirac point in the electron spectrum.
• We have developed and experimentally tested a concept of impact of doping effects on elasticity of new heat-resistant alloys based on NiAl.
• A concept of development of new metastable materials has been proposed. It is based on finding such materials using theoretical modeling and experiments at high pressure with subsequent assessment of possibility of hardening to atmospheric pressure.
• We have proposed a concept of design of alloys with set modulus of elasticity. During research of vicinity of mechanical stabilization of BCC alloys of the Ti-V system we have found non-linear correlation of Young's moduli with significant decrease of values which can be important to create special purpose materials.
• We have modeled iron alloys containing C, Cr, Ni, Mo, and Co. We have studied features of stability of phases against binodal and spinodal decomposition for multicomponent iron alloys containing Cr, Ni, Mo, and Co. Obtained results can be used to develop new steels for producing vessels, transporting oil and gas and for power generation.

Education and career development:

• 82 young scientists from Russia and other countries have completed career enhancement and professional training at the Laboratory.
• 10 postgraduates and young researchers, members of the Laboratory staff, have completed internships in leading universities and research centers of the world.
• 2 doctoral dissertations, 6 candidate dissertations, 2 PhD theses and 3 masters dissertations have been defended.
• We have developed and implemented two lecture courses in Russian and English:: «Modern methods of atomistic modeling» and «Lattice dynamics». 3 scientific schools have been conducted for young researchers in the research domain of the Laboratory.

Organizational and structural changes: On the basis of the Laboratory a multi-level modeling computational cluster has been created that has 46 teraflops capacity. It is in the top-50 list of computational clusters of Russia.

Other results:

• 27 Russian and international grants have been received.
• We have conducted 5 international scientific conferences with participation of leading world class scientists in computer modeling of materials.
• Employees of the Laboratory have participated in 50 international scientific conferences. They have delivered 78 keynotes, of which 28 were oral presentations and 20 were invited speeches.