I. K. Razumov

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

Phase diagram and pattern formation in a two-dimensional Ising model with coupling between order parameter and lattice vibrations are investigated by Monte Carlo simulations. It is shown that if the coupling is strong enough (or phonons are soft enough) a short-range order exists in the disordered phase for a broader temperature interval. Different types of this short-range order (stripe-like, chessboard-like, etc.) depending on the temperature and model parameters are investigated. With further increase of the coupling, a reconstruction of the ground state happens and new ordered phases appear at low enough temperatures.

Towards the ab initio based theory of phase transformations in iron and steel

Despite of the appearance of numerous new materials, the iron based alloys and steels continue to play an essential role in modern technology. The properties of a steel are determined by its structural state (ferrite, cementite, pearlite, bainite, martensite, and their combination) that is formed under thermal treatment as a result of the shear lattice reconstruction γ (fcc) → α (bcc) and carbon diffusion redistribution. We present a review on a recent progress in the development of a quantitative theory of the phase transformations and microstructure formation in steel that is based on an ab initio parameterization of the Ginzburg–Landau free energy functional. The results of computer modeling describe the regular change of transformation scenario under cooling from ferritic (nucleation and diffusion-controlled growth of the α phase) to martensitic (the shear lattice instability γ → α). It has been shown that the increase in short-range magnetic order with decreasing the temperature plays a key role in the change of transformation scenarios. Phase-field modeling in the framework of a discussed approach demonstrates the typical transformation patterns.

Decomposition kinetics in Fe–Cu dilute alloys. Monte Carlo simulation using concentration-dependent interactions

A generalization of the statistical (Monte Carlo) simulation technique for determining the structure of alloys is proposed. It takes into account the dependence of effective interactions between the atoms of a dissolved chemical element on their local concentration. Using the ab initio parametrization of the model, the decomposition of the bcc Fe–Cu alloy accompanied by the formation of Cu nanoprecipitates is studied. It is shown that the concentration dependence of effective interactions significantly affects the decomposition kinetics by displacing its onset to longer times in agreement with the experiment.

Effect of magnetism on kinetics of γ–α transformation and pattern formation in iron

The kinetics of polymorphous γ-α transformation in Fe is studied numerically within a model taking into account both the lattice and the magnetic degrees of freedom, based on first-principle calculations of the total energy for different magnetic states. It is shown that a magnetoelastic phenomenon, namely the strong sensitivity of the potential relief along the Bain deformation path to the magnetic state, is crucial for a picture of the transformation. With increasing temperature, a scenario for the phase transformation evolves from a homogeneous lattice instability at T < M(s) (M(s) is the temperature of the beginning of the martensitic transformation) to the growth and nucleation of embryos of the new phase at T > M(s). In the latter case, the formation of a tweed-like structure occurs, with a strong short-range order and slow interphase fluctuations.

Role of Magnetism in the Decomposition of α-Fe–Cu Alloy

Recent ab initio studies of the role of magnetism in the decomposition of α-Fe–Cu alloy are analyzed. It is shown that the calculations based on effective pair potentials obtained earlier in the framework of the partial disordered-local moment model strongly overestimate the magnetic contribution. A simple model with the ab initio parametrization is formulated. It allows us to calculate the solubility limits for the bcc and fcc copper precipitates in α-Fe, which are in good qualitative agreement with the experimental data.