This book provides a unique and comprehensive overview of the latest advances, challenges and accomplishments in the rapidly growing field of theoretical and computational materials science. Today, an increasing number of industrial communities rely more and more on advanced atomic-scale methods to obtain reliable predictions of materials properties, complement qualitative experimental analyses and circumvent experimental difficulties. The book examines some of the latest and most advanced simulation techniques currently available, as well as up-to-date theoretical approaches adopted by a selected panel of twelve international research teams. It covers a wide range of novel and advanced materials, exploring their structural, elastic, optical, mass and electronic transport properties. The cutting-edge techniques presented appeal to physicists, applied mathematicians and engineers interested in advanced simulation methods in materials science. The book can also be used as additional literature for undergraduate and postgraduate students with majors in physics, chemistry, applied mathematics and engineering.

Autorentext
Elena Levchenko is a Senior Lecturer in Applied Mathematics at the University of Newcastle, Australia, working in the fields of mathematical physics and mathematical materials science. In 2003, Elena was appointed as a post-doctoral researcher at The National Center for Scientific Research (CNRS) in Grenoble, France. Her research focuses on gaining mathematical insights into the relationship between structure and properties of materials, paving the way towards smart materials engineering at micro, nano and atomic scales. Shee was awarded the EU Marie Curie Research Fellowship (2004) and the University of Newcastle Research Fellowship (2007). Yannick J. Dappe received his PhD from Strasbourg University on the theory of nonlinear optics on metallic surfaces in 2002. He then worked in the field of density functional theory (DFT) methods in Prof. F. Flores' group at the Autonomous University in Madrid (2004-2008), where he developed expertise in the theory of van der Waals interactions in graphene and carbon materials, and electronic properties of molecules on surfaces. Since 2008, he has been a CNRS Researcher, and is currently at the CEA Saclay's Condensed Matter Physics Laboratory (SPEC). His main research interests include the theoretical study of graphene and 2D materials, and molecular electronics using DFT and Keldysh-Green methods. Guido Ori is a CNRS Researcher at the Institute of Physics and Chemistry at Materials of Strasbourg. He holds a Ph.D. in experimental and computational approaches for the study of functionalized materials and works on first-principles molecular dynamics modelling applied to disordered materials and organic-inorganic interfaces. He developed his expertise in the study of ionic liquid - solid interfaces at the international CNRS-MIT joint laboratory 'Multi-scale Materials Science for Energy and Environment', located in Cambridge (USA) in the period 2012-2014. His current work focuses specifically on the study of complex interfaces and disordered materials for electronic applications and memory devices.**

Inhalt

Development of Advanced Simulation Methods: The Predictive Power.- Making Computer Materials Real: The Predictive Power of First-Principles Molecular Dynamics.- Assessing The Versatility of Molecular Modelling as a Strategy for Predicting Gas Adsorption Properties of Chalcogels.- Modelling Electrochemical Processes and Defects in Semiconductor Materials Through Constant Fermi Level Ab Initio Molecular Dynamics.- Controlling the Complexity of First Principles Simulations of Materials via Large Scale Wavelet-Based Density Functional Theory.- Elastic Properties of Materials.- Amorphous Sn-Ti Oxides: New Insights from Self-Consistent Hybrid Functional Calculations.- Recent Advances in Molecular Dynamics and Monte Carlo Simulations of Transport Properties of Materials.- Diffusion Kinetics and Binary Liquid Alloys with Demixing Tendency: Case Study on Cu-Ag Melts.- Kinetic and Thermodynamic Contributions into Interdiffusion in Ni-Zr Melts Assessed by Atomistic Simulations.- Advanced Monte Carlo Simulations for Ion Channeling Analysis of Defects In Crystals.- Recent Progress in Electronic Transport and Device Simulation, Optical Properties.- Electronic and Optical Properties of Polypyrrole as Toxic Gas Sensor.- Bandstructure Engineering in Half-Heuslers to Improve their Thermoelectric Power Factor.- Modelling the Coulomb Blockade Effect in the Metal-Insulator-Semiconductor Tunnel Diode.- Surfaces, Interfaces in Low-Dimensional Systems.- Investigation of Electronic Properties in Graphene - Hexagonal Boron Nitride Nanoflakes by Machine Learning Techniques.- Hydrogen in Silicon: Evidence of Multiple Independent States.- Rational Design of Biointerfaces: A Computational Approach.