Institute of Quantum Materials Science, IQMS


Fundamental properties of steel and iron based alloys starting from first principles
Fundamental properties of steel and iron based alloys starting from first principles

Ab-initio based theoretical computational approaches provide the reliable tools for prediction of equilibrium properties and behavior of materials on the atomistic level. The results of calculations are used for first principle parameterization of free energy, Monte-Carlo and Molecular Dynamic simulations and development of the appropriate thermodynamic and kinetic models.

Structure and composition of cementite

Magnetism and Local Distortions near Carbon Impurity in γ-Iron

Effect of magnetic state on the γ-α transition in iron: First-principles calculations of the Bain transformation path

Equilibrium phases and structural state
Equilibrium phases and structural state

First principle calculations of the energy of relevant phases, their stability and the equilibrium conditions, the solubility limits of alloying elements and impurities. The short range order formation in dependence on thermal treatment and composition. Effect of magnetism of iron on phase stability and decomposition.

Segregation of impurity on the grain boundaries

Magnetism driven the short range order formation in Fe-Si and Fe-Al alloys

Solubility of alloying elements in bcc and fcc Fe

Kinetics of microstructure formation
Kinetics of microstructure formation

First principle parameterization of generalize Ginzburg-Landau of free energy functional with taking into account the shear and diffusion degree of freedom. Modeling of the kinetics of the phase transformation and the structural state formation in dependence on composition and thermal treatment.

Interplay magnetic and lattice order of freedom in γ-Fe-C

Intrinsic nanoscale inhomogeneity in ordering systems due to elastic-mediated interactions

Decomposition kinetics and nano-sized precipitation

Hardening due to Cu-reach precipitates – dislocations interactions in bcc Fe

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