Laboratory for the Modelling and Design of New Materials

Scientific results:

• We have discovered the effect of energy-level overlapping of the core states of Os during its compression to record-high static pressures.
• Our research has experimentally proven the results of modeling of the effects of ultra-high pressure on the electron structure and qualities of Ni oxide.
• The Laboratory has developed new methods of modeling of materials, including considering the effects of unharmonism at finite temperatures; methods describing growth and phase transitions in nanomaterials as well as methods of modeling of materials with  disordered local moments.
• We have conducted a theoretical research of the use of modeling of the effects of finite temperatures of alloys based on Zr and Ti that can be used for nuclear power generation, aerospace and medical applications.
• The Laboratory has modeled the properties of iron with C and N imputities and studied the peculiarities of the stability of the phases in relation to binodal and spinodal decay for a number of promising steels.
• We have conducted a theoretical research of the structural phase transitions in quasicrystalline and nanomaterials, a new class of 2D materials has been discovered that is based on MAXene with a Dirac point in the electron spectrum.
• The Laboratory has developed and experimentally verified a concept of the impact of the effects of doping on the elastic properties of new heat-resistant alloys based on NiAl.
• New МАХ-phases have been developed for stable high-temperature ohmic contacts to SiC.
• We have demonstrated the strong impact of the effect of the unharmonism of oscillations of the crystal lattice on the stability of a solid solution in a (Ti-Al)N system.
• A number of polynitrides have been discovered in conditions of ultra-high pressure.
• New metastable silicon dioxide polymorphs have been discovered in the setting of ultrahigh pressures.
• New phases with five- and six-coordinated Be atoms in the CaBe₂P₂O₈ compound.
• A selective Mott insulator-metal under pressure in Fe₂O₃ has been discovered.
• A database of alloys of the Fe-Cr system has been developed that can be used in nuclear power generation.
• We have studied the properties of new high-pressure silicon oxide phases, which had berm discovered experimentally. It was shown that these structures are dynamically stable and we computed the enthalpies of formation of new phases. It has been demonstrated that the volume compression of the new phases is significantly lower than in the known phases of silicon oxide, which can have a high significance for the study and forecasting of seismic activity of the Earth.
• We have researched the electronic properties of  paramagnetic NiO and the influence on the lattice dynamics of those. For the first time, the phonon spectra of paramagnetic NiO at various temperatures have been computed.
• On the example of metals with various lattice dynamics and temperature behavior, we have conducted  a detailed comparison of different methods of computation of free energy of crystals.
• We have computed the thermodynamic properties of alpha- and beta-phases in pure tin, which allowed to fill the gap in the existing experimental data.
• Our researchers have studied the nonlinear elasticity of epsilon-Fe and the lattice dynamics under high pressures.
• The lattice dynamics of antiferromagnetic and ferromagnetic phases of the cubic (B2) FeRh has been studied at various temperatures accounting for unharmonism. For the first time it has been demonstrated that the lattice dynamics plays the key role in the metamagnetic phase transition in FeRh and it forms the magnetocaloric properties.
• We have studied an ideal Cairo tiling in the NiN2 nickel diazenide.
• Our researchers have reviewed Dirac materials synthesized at high pressure: the BeN₄ layered van-der-Waals polymorph.
• The Laboratory has researched the stabilization of polynitrogen anions in tantalum-nitrogen compounds synthesized under high pressure.
• We have determined and described the complex nature of the bond in the FeO₂ binary high-pressure compound.
• A theoretical description has been provided for the thermodynamic and mechanical properties of multicomponent BCC alloys based on Fe-Cr.
• We have studied the properties of the new metal-inorganic frameworks  Hf₄N₂₀·N₂, WN₈·N₂ and Os₅N₂₈·3N2 with polymer nitrogen linkers synthesized under high pressure.
• We have theoretically modeled solution of impurities in Fe-Mn paramagnetic alloys.
• The Laboratory has studied the properties of  the incompressible solid rhenium nitride  pernitride Re₂(N₂)(N)(₂) that is stable in the conditions of the environment
• We have studied the structural, electronic and thermodynamic parameters of the FeN₂ and FeN₄ nitrides.
• The laboratory has studied the high-pressure nitrogen-enriched phase ReN₈·xN₂ with conjugated polymer chains of nitrogen.
• Our researchers have studied the impact of Ni, Mn and Mo multicomponent doping on the phase stability of Fe-Cr BCC alloys.
• We have forecasted the elastic properties of BCC alloys of the Ti-V system.
• We have researched the magnetic and structural properties of the FeCO₃ siderite under high pressure.
• Ab initio computations of the enthalpy of a solution of interstitial and substitutional impurities in a paramagnetic FCC Fe.
• We have researched the Fe spin transition to (Fe,Mg)O. 

Implemented results of research:

• The «ABC-DFT» program for computing the electronic, dynamic and thermodynamic of metals from the first principles. The program can be used in materials research, solid-state chemistry and physics.

• The «LINTEX-FORCON» software package has been created that allows to perform the following functions: checking the validity of input parameters (the existence of source files and numerical values of the temperature); performing linear interpolation or extrapolation of numerical values of force constants from two files line by line with subsequent writing of a new file with the same structure of contents as in the input files but containing interpolated or extrapolated data. The program can be used for research in the field of materials science, solid state chemistry and physics. 

Education and career development:

• In the domain of the scientific research project two Doctor of Science, 7 Candidate of Science dissertations, 6 master's degree theses and 2 PhD theses have been prepared and defended.
• Four scientific schools have been staged for young researchers in the domain of the scientific research project.
• 10 postgraduate students and young researchers, members of the academic staff of the Laboratory have completed internships at leading universities and scientific centers of the world.
• More than 60 young researchers from Russia and abroad have completed additional training and occupational retraining at the Laboratory in the domain of the scientific research project. 

Organizational and structural changes: 

On the basis of the Laboratory a computation cluster has been created with a performance of 76 teraflops. 

Collaborations:

• TU Braunschweig, University of Augsburg, University of Bayreuth (Germany), Lund University, Uppsala University, KTH Royal Institute of Technology (Sweden), École polytechnique (France), Harvard University, Drexel University, University of South Carolina (USA), National Chiao Tung University (Taiwan), S. N. Bose National Centre for Basic Sciences (India), University of Liège (Belgium), Yangzhou University (China PR): joint research.
• Linköping University (Sweden): joint research, internships of young  researchers and postgraduate students.
• Yu . A. Osipyan Institute of Solid State Physics (Russia): joint scientific research , internships of young researchers.
• L. F. Vereshchagin Institute of High Pressure Physics of the Russian Academy of Sciences (Russia): joint scientific projects, conducting joint conferences.
• Kazan Scientific Center of the Russian Academy of Sciences, M. N. Mikheev Institute of Metal Physics of the Ural Branch of the Russian Academy of Sciences (Russia): joint scientific projects.
• N. L, Dukhov All-Russian Research Institute of Automation (Russia): internships of young scientists.

The Laboratory also pursues scientific collaboration with the following organizations: the Ural Federal University named after the first President of Russia B. N.Yeltsin, Skolkovo Institute of Science and Technology, the Institute for Spectroscopy of the Russian Academy of Sciences, the Federal Research Center of Problems of Chemical Physics and Medicinal Chemistry of the Russian Academy of Sciences, the Voronezh State Pedagogical University (Russia).