Towards the ab initio based theory of the 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 "gamma" (fcc) -> "alpha" (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 "alpha" phase to martensitic (the shear lattice instability "gamma" -> "alpha"). 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

Correlation and shear bands in a plastically deformed granular medium

Recent experiments (Le Bouil et al., Phys. Rev. Lett., 2014, 112, 246001) have analyzed the statistics of local deformation in a granular solid undergoing plastic deformation. Experiments report strongly anisotropic correlation between events, with a characteristic angle that was interpreted using elasticity theory and the concept of Eshelby transformations with dilation; interestingly, the shear bands that characterize macroscopic failure occur at an angle that is different from the one observed in microscopic correlations. Here, we interpret this behavior using a mesoscale elastoplastic model of solid flow that incorporates a local Mohr-Coulomb failure criterion. We show that the angle observed in the microscopic correlations can be understood by combining the elastic interactions associated with Eshelby transformation with the local failure criterion. At large strains, we also induce permanent shear bands at an angle that is different from the one observed in the correlation pattern. We interpret this angle as the one that leads to the maximal instability of slip lines

Solid-fluid dynamics of yield-stress fluids

On the example of two-phase continua experiencing stress induced solid-fluid phase transitions we explore the use of the Euler structure in the formulation of the governing equations. The Euler structure guarantees that solutions of the time evolution equations possessing it are compatible with mechanics and with thermodynamics. The former compatibility means that the equations are local conservation laws of the Godunov type and the latter compatibility means that the entropy does not decrease during the time evolution. In numerical illustrations, in which the one-dimensional Riemann problem is explored, we require that the Euler structure is also preserved in the discretization.Comment: 51 pages, 7 figure

Plastic response of a 2D amorphous solid to quasi-static shear : I - Transverse particle diffusion and phenomenology of dissipative events

We perform extensive simulations of a 2D LJ glass subjected to quasi-static shear deformation at T=0. We analyze the distribution of non-affine displacements in terms of contributions of plastic, irreversible events, and elastic, reversible motions. From this, we extract information about correlations between plastic events and about the elastic non-affine noise. Moreover, we find that non-affine motion is essentially diffusive, with a clearly size-dependent diffusion constant. These results, supplemented by close inspection of the evolving patterns of the non-affine tangent displacement field, lead us to propose a phenomenology of plasticity in such amorphous media. It can be schematized in terms of elastic loading and irreversible flips of small, randomly located shear transformation zones, elastically coupled via their quadrupolar fields