Laboratory of Mathematical Modeling of Materials 

The main scientific areas of the Laboratory are focused on computer modeling of structures and physical properties of functional materials. In research of substances on atomic and molecular levels, the methods of quantum-mechanical simulation based on density functional theory (DFT) and Hartree-Fock's method as well as the approaches involving empiric force fields are employed.

The Laboratory staff develops generation algorithms of configuration space in crystal structures for research of materials with disordered structure. The Laboratory members also perform research of correlated behavior of composition, structure and properties of advanced functional materials including intermetallides, solid electrolytes, electrode materials and MOFs.

Computer modeling of physical properties of crystal structures is conducted applying up-to-date specialized program packages including VASP, CRYSTAL, cp2k, QuantumEspresso, and DFTB+ for calculations in DFT. Calculations by the methods of classical molecular dynamics and empirical potentials study are implemented using LAMMPS, GULP, DL_POLY.

Computing resources of SCTMS enable performing quantum-mechanical ab initio calculations for unit cells consisted of hundreds of atoms, and calculations by the method of classical molecular dynamics for unit cells consisted of tens of thousands of atoms.

The main scientific areas:

1. Modeling of ion transport properties and conductivity processes in crystal materials with cationic and anionic conductivity (grant of the Russian Foundation for Basic Research № 15-43-02194).

2. Modeling of functioning processes of cathode materials for electric-chemical generators.

3. Modeling of structure and thermodynamic properties of ionic compounds (sulfides, sulfates, selenites and selenates).

4. Development of targeted synthesis methods of novel intermetallic compounds on the basis of hybrid topological quantum-mechanical approach (grant of the Russian Foundation for Basic Research № 18-03-00443).

5. Development of modeling algorithms of disordered crystal structures.

6. Modeling of structure and mechanical properties of MOFs and modeling of gas absorption (grant of the Russian Science Foundation 16-13-10158).

7. Development of heat-protection materials with low thermal conductivity for protection of hot section details of prospective gas-turbine engines.