Theory and Simulation in Physics for Materials Applications

1. Front Matter

   Pages i-xvii

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2. Development of Advanced Simulation Methods: The Predictive Power

   1. Front Matter

      Pages 1-1

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   2. Making Computer Materials Real: The Predictive Power of First-Principles Molecular Dynamics

      • Carlo Massobrio, Mauro Boero, Sébastien Le Roux, Guido Ori, Assil Bouzid, Evelyne Martin

      Pages 3-21

   3. Assessing the Versatility of Molecular Modelling as a Strategy for Predicting Gas Adsorption Properties of Chalcogels

      • Iréné Berenger Amiehe Essomba, Carlo Massobrio, Mauro Boero, Guido Ori

      Pages 23-37

   4. Exploring Defects in Semiconductor Materials Through Constant Fermi Level Ab-Initio Molecular Dynamics

      • Assil Bouzid, Alfredo Pasquarello

      Pages 39-55

   5. Enhancing the Flexibility of First Principles Simulations of Materials via Wavelets

      • Laura E. Ratcliff, Luigi Genovese

      Pages 57-78

   6. Self-consistent Hybrid Functionals: What We’ve Learned So Far

      • Daniel Fritsch

      Pages 79-87

   7. Simulation of the Phonon Drag of Point Defects in a Harmonic Crystal

      • I. L. Bataronov, V. A. Yuryev, E. V. Levchenko, M. V. Yuryeva, N. A. Yuyukin

      Pages 89-106

3. Recent Advances in Molecular Dynamics and Monte Carlo Simulations of Transport Properties of Materials

   1. Front Matter

      Pages 107-107

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   2. Diffusion Kinetics in Binary Liquid Alloys with Ordering and Demixing Tendencies

      • Andreas Kromik, E. V. Levchenko, Alexander V. Evteev

      Pages 109-132

   3. Advanced Monte Carlo Simulations for Ion-Channeling Studies of Complex Defects in Crystals

      • Przemyslaw Jozwik, Lech Nowicki, Renata Ratajczak, Cyprian Mieszczynski, Anna Stonert, Andrzej Turos et al.

      Pages 133-160

4. Recent Progress in Electronic Transport and Device Simulation, Optical Properties

   1. Front Matter

      Pages 161-161

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   2. Electronic and Optical Properties of Polypyrrole as a Toxic Carbonyl Gas Sensor

      • Francisco C. Franco Jr.

      Pages 163-179

   3. Thermoelectric Power Factor Under Strain-Induced Band-Alignment in the Half-Heuslers NbCoSn and TiCoSb

      • Chathurangi Kumarasinghe, Neophytos Neophytou

      Pages 181-194

5. Surfaces, Interfaces in Low–Dimensional Systems

   1. Front Matter

      Pages 195-195

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   2. Prediction of Energy Gaps in Graphene—Hexagonal Boron Nitride Nanoflakes Using Artificial Neural Networks

      • Tudor Luca Mitran, George Alexandru Nemnes

      Pages 197-209

   3. Hydrogen in Silicon: Evidence of Independent Monomeric States

      • V. V. Voronkov

      Pages 211-226

   4. Architecture and Function of Biohybrid Solar Cell and Solar-to-Fuel Nanodevices

      • Silvio Osella, Joanna Kargul, Miriam Izzo, Bartosz Trzaskowski

      Pages 227-274

   5. Mathematical Modeling of the Kinetics of Counter Diffusion During the Formation of Boron-Containing Coatings on Steels

      • A. S. Borsyakov, V. A. Yuryev, V. V. Ozyerelyev, E. V. Levchenko

      Pages 275-284

6. Back Matter

   Pages 285-286

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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.

• Computational Materials Science
• Nanoparticle and Nanostructured Materials
• Graphene and 2D Materials
• Properties of Chalcogels
• Elastic Properties of Materials
• Modelling Electrochemical Processes
• Diffusion in Liquid Alloys
• Band Structure Engineering in Half-Heuslers
• Interfaces in Low-Dimensional Systems
• Design of Biointerfaces
• Materials simulation

• CARMA, School of Mathematical and Physical Sciences, The University of Newcastle, Callaghan, Australia

  Elena V. Levchenko

• SPEC, CEA, CNRS, Université Paris-Saclay, Gif-sur-Yvette, France

  Yannick J. Dappe

• IPCMS, CNRS, University of Strasbourg, Strasbourg, France

  Guido Ori

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.

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