7 Best Books on Atomistic Modelling of Materials

“Heterogeneous Materials: Nonlinear and Breakdown Properties and Atomistic Modeling (Interdisciplinary Applied Mathematics)” Book Review: This volume is dedicated to elucidating the properties of heterogeneous materials, including but not limited to thermal, electrical, and magnetic conductivity, optical properties, mechanical fracture, and electrical and di-electrical breakdown characteristics. Both linear and nonlinear features are discussed, with emphasis on the latter, which includes constitutive nonlinearities and threshold nonlinearities like brittle fracture and dielectric breakdown. The book compares and contrasts two fundamental methods of explaining and predicting material properties: the continuum mechanics approach and discrete models. The volume contains comprehensive and up-to-date theoretical and computer simulation analyses of material properties. It is intended for professionals in the fields of applied physics, materials science, chemical and mechanical engineering, and applied mathematics.

“Atomistic Simulation of Materials: Beyond Pair Potentials” Book Review: This book is an international discussion about simulating materials at the atomistic level. It covers various concepts, including calculations of total energy and forces using the LMTO procedure, simulating isovalent impurities in magnesium oxide using Hartree-Fock clusters, concentration-dependent effective cluster interactions in substitutional alloys, defect abundances and diffusion mechanisms in diamond, SiC, Si, and Ge, theory of defects in solids and their interactions. Additionally, it explores ab-initio molecular dynamics simulation of alkali-metal microclusters, pseudopotential studies of structural properties for transition metals, and other related concepts.

“Atomistic Modeling of Materials Failure” Book Review: This book serves as an introduction to molecular and atomistic modeling techniques for studying solid deformation and fracture. The content focuses on a range of materials including brittle, ductile, and geometrically constrained materials. It provides an in-depth overview of mathematical procedures at the atomic level and their application in modeling deformation mechanisms such as cracks and dislocations. The book covers the use of classical interatomic potentials as well as large-scale parallel computing facilities. It also discusses the fundamental principles of model building, simulation, explanation, and examination of results. Additionally, the book provides a review of essential mathematical and physics concepts and numerical methods. This text is suitable for engineers, materials scientists, and researchers in both academia and industry.

“Modeling Materials: Continuum, Atomistic and Multiscale Techniques” Book Review: This book offers an accessible and integrated approach to understanding basic concepts and methodologies from a variety of fields, including continuum mechanics, quantum mechanics, and multiscale techniques. Additionally, it covers statistical mechanics and atomistic simulations, providing a comprehensive understanding of important theoretical concepts underlying multiscale modeling. This volume is an essential resource for graduate students and researchers in the fields of physics, materials science, chemistry, and engineering, as it provides thorough foundational knowledge of materials modeling.

“Atomistic Modeling of Physical Properties (Advances in Polymer Science)” Book Review: This book covers a range of topics related to polymers, such as predicting their crystal structures and characteristics, simulating their local dynamics through Brownian dynamics, and exploring atomistic dynamics of macromolecular crystals. It also delves into the molecular dynamics simulation of glass transition and short-time dynamics in polymer liquids, and the theory of polymer liquid and alloy structure, thermodynamics, and phase transitions. In addition, it covers the effects of molecular structure on local chain dynamics, small molecule dynamics in bulk polymers, and atomistic Monte Carlo simulation and continuum mean field theory of polymer structure.

“Atomistics of Fracture (Nato Conference Series)” Book Review: This book is a comprehensive book edited by R.M. Latanison and J.R. Pickens that delves into the study of fractures in materials at the atomic level. The book is a result of the NATO conference and comprises 15 chapters, each contributed by an expert in the field. Topics covered include the theoretical and experimental aspects of fracture, atomistic modeling of fractures, defects and deformation, dislocations, nanomechanics, and more. The book is an essential read for researchers and students interested in understanding the fundamental mechanisms underlying fractures in materials.