Multiphysics and Multilevel Modeling of Composition Formation and Properties of Multicomponent and Polycrystalline Materials

Dear Colleagues,

Modern technologies for the synthesis of new materials (multicomponent and polycrystalline) are very diverse and are characterized by multifactoriality, non-equilibrium, and multistage. For their development and optimization, detailed studies of a variety of related phenomena, their interaction and influence on synthesis dynamics are required. Experimental study of the composition and structure of synthesized materials is carried out after additional influences and manipulations, which does not always give an idea of the physical processes that led to this or that result. Help can come in the form of mathematical modeling, which currently has a wide range of possibilities from studying processes on the atomic and molecular scale to describing the process as a whole. A good mathematical model should not only describe what is observed, but also have predictive properties. Ideally, the model should tell us what technological conditions are necessary to obtain a material of a given composition and structure, and required to improve the performance characteristics of the product created from this material. Unfortunately, traditional thermodynamics and models of continua mechanics can only be the first step in this direction. Classical models of continua mechanics are restricted by simple structure. Non-equilibrium stages, kinetic phenomena, mutual influence of processes of different nature in different scale, peculiarities of structure, and change of properties during synthesis require development of special models.

Topics of publications may include, but are not limited to, the following:

• Modeling of the structure formation based on the knowledge of the reaction kinetics under nonequilibrium conditions;
• Modeling of the structure formation in the synthesis process on the basis of the modern methods;
• Development of multilevel models of crystal plasticity and models to describe solid-state phase transitions in metals and alloys;
• Calculation of the effective properties of multicomponent and polycrystallinematerials produced under different conditions;
• The simulation of the mechanical phenomena accompanying the changes in the composition and structure;
• Theoretical investigation of the macro-law evolution of the composition and structure in the modern technologies;
• Studying the regularities of phase formation at the micro-level in the conditions of the modern technologies;
• Development of the multilevel and multiscale models for the composition and structure formation in the modern technologies;
• Development of the models for the evolution of the properties with the composition changing in the process of synthesis;
• Modeling of the melting and crystallization behavior of the multiphase materials;
• Optimization of the technological process stages of synthesis of new materials on the basis of multiphysics and multilevel models.

Prof. Dr. Anna Georgievna Knyazeva
Prof. Dr. Peter Valentinovich Trusov
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 250 words) can be sent to the Editorial Office for assessment.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Materials is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2600 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.