a b s t r a c tWe review recent developments in the field of first-principles simulations of magnetic materials above the magnetic order-disorder transition temperature, focusing mainly on 3d-transition metals, their alloys and compounds. We review theoretical tools, which allow for a description of a system with local moments, which survive, but become disordered in the paramagnetic state, focusing on their advantages and limitations. We discuss applications of these theories for calculations of thermodynamic and mechanical properties of paramagnetic materials. The presented examples include, among others, simulations of phase stability of Fe, Fe-Cr and Fe-Mn alloys, formation energies of vacancies, substitutional and interstitial impurities, as well as their interactions in Fe, calculations of equations of state and elastic moduli for 3d-transition metal alloys and compounds, like CrN and steels. The examples underline the need for a proper treatment of magnetic disorder in these systems.

The notions of plastic flow localization are outlined in the paper. It is shown that each type of localized plasticity pattern corresponds to a definite stage of deformation hardening. In the course of plastic flow development, a changeover in the types of localization patterns occurs. The types of localization patterns are limited in number: four pattern types are all that can be expected. A correspondence was set up between the emergent localization pattern and the respective flow stage. It is found that the localization patterns are manifestations of the autowave nature of plastic flow localization process, with each pattern type corresponding to a definite mode of autowave. In the course of plastic flow development, the following modes of autowaves will form in the following sequence: switching autowave → phase autowave → stationary dissipative structure → collapse of the autowave. Of particular interest are the phase autowave and the respective pattern observed. Propagation velocity, dispersion, and grain size dependence of wavelength were determined experimentally for the phase autowave. An elastic-plastic strain invariant was also introduced to relate the elastic and plastic properties of the deforming medium. It is found that the autowave characteristics follow directly from this invariant.

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A new approach is proposed to describe the autowave processes responsible for plastic deformation localization in metals and alloys. The existence of a quasi-particle, which corresponds to a localized plastic flow autowave, is postulated and its characteristics are determined. The above postulate leads to a number of corollaries and quantitative assessments that are considered herein. The deformation processes occurring on the macro-and micro-scale levels are found to be directly related.

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This paper is the first attempt to use the quasi-particle representations in plasticity physics. The de Broglie equation is applied to the analysis of autowave processes of localized plastic flow in various metals. The possibilities and perspectives of such approach are discussed. It is found that the localization of plastic deformation can be conveniently addressed by invoking a hypothetical quasi-particle conjugated with the autowave process of flow localization. The mass of the quasi-particle and the area of its localization have been defined. The probable properties of the quasi-particle have been estimated. Taking the quasi-particle approach, the characteristics of the plastic flow localization process are considered herein.