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Computer Modelling of Structural Transformations of Nanopores in Fcc Metals
M.D. Starostenkov, A.V. Markidonov, P.V. Zakharov, P.Y. Tabakov
Materials Research Foundations Vol. 63
Publication Date 2019, 184 Pages
Print ISBN 978-1-64490-050-5 (release date November 30th, 2019)
ePDF ISBN 978-1-64490-051-2
DOI: 10.21741/9781644900512

The book focuses on the effects of shock waves on vacancies and their clusters in fcc crystals. It is shown that high-speed cooperative atomic displacements represent a powerful tool for the purposeful modification of defect structures in crystalline bodies. The results are important for radiation material science, nano-engineering, the study of shock wave effects and the ultrasonic treatment of materials.

Keywords
Computer Modelling of Nanopores, Molecular Dynamics, Fcc Metals, Defect Structures in Crystals, Radiation Material Science, Nano-Engineering of Materials, Ultrasonic Treatment of Materials, Radiation Induced Defects, Vacancy Clusters, Shock Wave Effects, Radiation-Resistant Materials, Thermomechanical Processing, Energy Transfer Mechanism, Nanopore Nucleation, Nanopore Based Filters, Nanopore Based Detectors, Cooling Elements in Nano-Electronics

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Table of Contents
1. Cooperative effects arising in solids under the radiation exposure 1
1.1 Radiation-dynamic effects 1
1.2 Processes of pore formation in solids under irradiation 2
2. Computer experiment in condensed matter physics 6
2.1 Methods of computer experiment on the microscale level 6
2.2 Method of molecular dynamics 9
2.3 Potentials of the interparticle interaction 16
2.4 The methodology of computer experiments 19
3. Influence of cooperative atomic displacements on the processes of pore formation in crystals 22
3.1 Modelling of the post-cascade shock wave and the initiation of low-temperature self-diffusion by it 22
3.2 Pore formation under the influence of post-cascade shock waves 32
3.3 Structural transformations of nanopores 40
3.4 Enlargement of nanopores 50
3.5 Dissolution of a nanopore near a free surface 57
3.6 Peculiarities of structural transformations of a nanopore in a deformed computational cell 63
3.7 Splitting of a nanopore in the grain boundary region 71
3.8 Structural transformations of a nanopore of a cylindrical shape 78
4. Formation of nanopores in bimetallic particles under the influence of shock waves 85
4.1 Influence of the post-cascade shock waves on the interphase boundary of bimetals 85
4.2 The passage of shock waves through the interface of bimetallic particles 91
Conclusions 99
References 100

About the authors

Mikhail D. Starostenkov, Dr. Sci. (Phys.-math), Full Professor, Head of the Department of Physics, Federal State Budget Educational Institution of Higher Education “Polzunov Altai State Technical University”, Barnaul, Russia. He is the author of more than 1,500 articles in the field of materials science. He is the founder of the scientific school “Theory and Computer Modeling in Condensed Matter Physics”. The scientific interests of Mikhail D. Starostenkov are fundamental questions of materials science and condensed matter physics. The main direction is the study of the evolution of defective structures in metals and alloys by computer simulation.
Artem V. Markidonov, Dr. Sci. (Phys.-math), Assoc. Professor, Head of the Department of Informatics and Computer Engineering named after V.K. Butorin, Novokuznetsk Institute (branch) Kemerovo State University, Russia. He is the author of more than 100 articles in the field of computer simulation of materials. His research interests are modeling structural changes and defect formation that occur in crystals under external high-energy influences.

Pavel V. Zakharov, Dr. Sci. (Phys.-math), Assoc. Professor, Professor of the Department of Mathematics, Physics, Computer Science, Federal State Budget Educational Institution of Higher Education “Shukshin Altai State University for Humanities and Pedagogy”, Biysk, Russia. He is the author of more than 100 articles in the field of computer simulation of materials. His research interests include modeling structural changes in crystals under the influence of high-energy influences. As well as the study of the localization of energy and soliton-like waves.

Pavel Y. Tabakov graduated from the Kiev Institute of Civil Engineering, Ukraine, in 1986. He obtained his Ph.D. from the Department of Mechanical Engineering at the University of Natal, South Africa. He is currently a Full Professor in the Department of Mechanical Engineering at Durban University of Technology, South Africa. His areas of research include structural analysis, anisotropic materials and nanocomposites, design optimization analysis of engineering structures using artificial intelligence and evolutionary algorithms. In addition, he is interested in classifying and clustering data into large, complex multidimensional databases. He is author and co-author of more than eighty articles in international journals and conferences.