Computational Materials Science

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  • Publisher : CRC Press
  • Release : 25 November 2016
  • ISBN : 9780415015783
  • Page : 376 pages
  • Rating : 4.5/5 from 103 voters

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This book covers the essentials of Computational Science and gives tools and techniques to solve materials science problems using molecular dynamics (MD) and first-principles methods. The new edition expands upon the density functional theory (DFT) and how the original DFT has advanced to a more accurate level by GGA+U and hybrid-functional methods. It offers 14 new worked examples in the LAMMPS, Quantum Espresso, VASP and MedeA-VASP programs, including computation of stress-strain behavior of Si-CNT composite, mean-squared displacement (MSD) of ZrO2-Y2O3, band structure and phonon spectra of silicon, and Mo-S battery system. It discusses methods once considered too expensive but that are now cost-effective. New examples also include various post-processed results using VESTA, VMD, VTST, and MedeA.

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Computational Materials Science

Computational Materials Science
  • Author : June Gunn Lee
  • Publisher : CRC Press
  • Release Date : 2016-11-25
  • ISBN : 9780415015783
GET THIS BOOKComputational Materials Science

This book covers the essentials of Computational Science and gives tools and techniques to solve materials science problems using molecular dynamics (MD) and first-principles methods. The new edition expands upon the density functional theory (DFT) and how the original DFT has advanced to a more accurate level by GGA+U and hybrid-functional methods. It offers 14 new worked examples in the LAMMPS, Quantum Espresso, VASP and MedeA-VASP programs, including computation of stress-strain behavior of Si-CNT composite, mean-squared displacement (MSD) of ZrO2

Introduction to Computational Materials Science

Introduction to Computational Materials Science
  • Author : Richard LeSar
  • Publisher : Cambridge University Press
  • Release Date : 2013-03-28
  • ISBN : 9781107328143
GET THIS BOOKIntroduction to Computational Materials Science

Emphasising essential methods and universal principles, this textbook provides everything students need to understand the basics of simulating materials behaviour. All the key topics are covered from electronic structure methods to microstructural evolution, appendices provide crucial background material, and a wealth of practical resources are available online to complete the teaching package. Modelling is examined at a broad range of scales, from the atomic to the mesoscale, providing students with a solid foundation for future study and research. Detailed, accessible

Computational Materials Science

Computational Materials Science
  • Author : Dierk Raabe
  • Publisher : Wiley-VCH
  • Release Date : 1998-10-27
  • ISBN : UOM:39015047514164
GET THIS BOOKComputational Materials Science

Modeling and simulation play an ever increasing role in the development and optimization of materials. Computational Materials Science presents the most important approaches in this new interdisciplinary field of materials science and engineering. The reader will learn to assess which numerical method is appropriate for performing simulations at the various microstructural levels and how they can be coupled. This book addresses graduate students and professionals in materials science and engineering as well as materials-oriented physicists and mechanical engineers.

Computational Materials Science

Computational Materials Science
  • Author : Kaoru Ohno,Keivan Esfarjani,Yoshiyuki Kawazoe
  • Publisher : Springer
  • Release Date : 2018-04-14
  • ISBN : 9783662565421
GET THIS BOOKComputational Materials Science

This textbook introduces modern techniques based on computer simulation to study materials science. It starts from first principles calculations enabling to calculate the physical and chemical properties by solving a many-body Schroedinger equation with Coulomb forces. For the exchange-correlation term, the local density approximation is usually applied. After the introduction of the first principles treatment, tight-binding and classical potential methods are briefly introduced to indicate how one can increase the number of atoms in the system. In the second half

Computational Materials Engineering

Computational Materials Engineering
  • Author : Koenraad George Frans Janssens,Dierk Raabe,Ernest Kozeschnik,Mark A Miodownik,Britta Nestler
  • Publisher : Academic Press
  • Release Date : 2010-07-26
  • ISBN : 0080555497
GET THIS BOOKComputational Materials Engineering

Computational Materials Engineering is an advanced introduction to the computer-aided modeling of essential material properties and behavior, including the physical, thermal and chemical parameters, as well as the mathematical tools used to perform simulations. Its emphasis will be on crystalline materials, which includes all metals. The basis of Computational Materials Engineering allows scientists and engineers to create virtual simulations of material behavior and properties, to better understand how a particular material works and performs and then use that knowledge to

Computational Materials Science

Computational Materials Science
  • Author : A.M. Ovrutsky,A. S Prokhoda,M.S. Rasshchupkyna
  • Publisher : Elsevier
  • Release Date : 2013-11-19
  • ISBN : 9780124202078
GET THIS BOOKComputational Materials Science

Computational Materials Science provides the theoretical basis necessary for understanding atomic surface phenomena and processes of phase transitions, especially crystallization, is given. The most important information concerning computer simulation by different methods and simulation techniques for modeling of physical systems is also presented. A number of results are discussed regarding modern studies of surface processes during crystallization. There is sufficiently full information on experiments, theory, and simulations concerning the surface roughening transition, kinetic roughening, nucleation kinetics, stability of crystal shapes,

Computational Materials Science of Polymers

Computational Materials Science of Polymers
  • Author : A. A. Askadskii
  • Publisher : Cambridge Int Science Publishing
  • Release Date : 2003-01-01
  • ISBN : 9781898326625
GET THIS BOOKComputational Materials Science of Polymers

Annotation Methods of quantitative analysis of the effect of the chemical structure of linear and network polymers on their properties, computer synthesis of polymers with specific physical properties.

Topics in Computational Materials Science

Topics in Computational Materials Science
  • Author : Ching-yao Fong
  • Publisher : World Scientific
  • Release Date : 1998
  • ISBN : 9810231490
GET THIS BOOKTopics in Computational Materials Science

This book describes the state-of-the-art research topics in theoretical materials science. It encompasses the computational methods and techniques which can advance more realistic calculations for understanding the physical principles in new growth methods of optoelectronic materials and related surface problems. These principles also govern the photonic, electronic, and structural properties of materials which are essential for device applications. They will also provide the crucial ingredients for the growth of future novel materials.

Computational Materials Engineering

Computational Materials Engineering
  • Author : Maciej Pietrzyk,Lukasz Madej,Lukasz Rauch,Danuta Szeliga
  • Publisher : Butterworth-Heinemann
  • Release Date : 2015-07-14
  • ISBN : 9780124167247
GET THIS BOOKComputational Materials Engineering

Computational Materials Engineering: Achieving High Accuracy and Efficiency in Metals Processing Simulations describes the most common computer modeling and simulation techniques used in metals processing, from so-called "fast" models to more advanced multiscale models, also evaluating possible methods for improving computational accuracy and efficiency. Beginning with a discussion of conventional fast models like internal variable models for flow stress and microstructure evolution, the book moves on to advanced multiscale models, such as the CAFÉ method, which give insights into the

Computational and Experimental Approaches in Materials Science and Engineering

Computational and Experimental Approaches in Materials Science and Engineering
  • Author : Nenad Mitrovic,Milos Milosevic,Goran Mladenovic
  • Publisher : Springer Nature
  • Release Date : 2019-09-24
  • ISBN : 9783030308537
GET THIS BOOKComputational and Experimental Approaches in Materials Science and Engineering

This proceedings book offers a collection of high-quality, peer-reviewed research papers presented at the International Conference of Experimental and Numerical Investigations and New Technologies (CNNTech2019) held in Zlatibor, Serbia, from 2 to 5 July 2019. Discussing various industrial, engineering and scientific applications of the engineering techniques, it provides researchers from academia and industry with a platform to present their original work and exchange ideas, experiences, information, techniques, applications and innovations in the fields of mechanical engineering, materials science, chemical and process engineering, experimental

Computational Technologies in Materials Science

Computational Technologies in Materials Science
  • Author : Shubham Tayal,Parveen Singla,Ashutosh Nandi,J. Paulo Davim
  • Publisher : CRC Press
  • Release Date : 2021-10-06
  • ISBN : 9781000459746
GET THIS BOOKComputational Technologies in Materials Science

Advanced materials are essential for economic security and human well-being, with applications in industries aimed at addressing challenges in clean energy, national security, and human welfare. Yet, it can take years to move a material to the market after its initial discovery. Computational techniques have accelerated the exploration and development of materials, offering the chance to move new materials to the market quickly. Computational Technologies in Materials Science addresses topics related to AI, machine learning, deep learning, and cloud computing

Integrated Computational Materials Engineering

Integrated Computational Materials Engineering
  • Author : National Research Council,Division on Engineering and Physical Sciences,National Materials Advisory Board,Committee on Integrated Computational Materials Engineering
  • Publisher : National Academies Press
  • Release Date : 2008-10-24
  • ISBN : 9780309119993
GET THIS BOOKIntegrated Computational Materials Engineering

Integrated computational materials engineering (ICME) is an emerging discipline that can accelerate materials development and unify design and manufacturing. Developing ICME is a grand challenge that could provide significant economic benefit. To help develop a strategy for development of this new technology area, DOE and DoD asked the NRC to explore its benefits and promises, including the benefits of a comprehensive ICME capability; to establish a strategy for development and maintenance of an ICME infrastructure, and to make recommendations about

Computational Materials and Biological Sciences

Computational Materials and Biological Sciences
  • Author : Kholmirzo T. Kholmurodov
  • Publisher : Unknown
  • Release Date : 2015
  • ISBN : 1634825713
GET THIS BOOKComputational Materials and Biological Sciences

In this book, original papers have been collected to demonstrate the efficient use of computer molecular dynamics simulation methods for the studying of nanoscale phenomena in the materials and life sciences. This book discusses modern molecular simulation methods for the study of molecular shape and properties in protein and polymer engineering, drugs and materials design, structure-function relationships, and related issues. This book contains the Proceedings of the MSSMBS-2014 and DSCMBS-2014 International Workshops which have been organized by the Joint Institute

Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile

Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile
  • Author : Sadasivan Shankar,Richard Muller,Thom Dunning,Guan Hua Chen
  • Publisher : Springer Nature
  • Release Date : 2021-01-25
  • ISBN : 9783030187781
GET THIS BOOKComputational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile

This book provides a broad and nuanced overview of the achievements and legacy of Professor William (“Bill”) Goddard in the field of computational materials and molecular science. Leading researchers from around the globe discuss Goddard’s work and its lasting impacts, which can be seen in today’s cutting-edge chemistry, materials science, and biology techniques. Each section of the book closes with an outline of the prospects for future developments. In the course of a career spanning more than 50 years,

Integrated Computational Materials Engineering (ICME) for Metals

Integrated Computational Materials Engineering (ICME) for Metals
  • Author : Mark F. Horstemeyer
  • Publisher : John Wiley & Sons
  • Release Date : 2012-06-07
  • ISBN : 9781118342657
GET THIS BOOKIntegrated Computational Materials Engineering (ICME) for Metals

State-of-the-technology tools for designing, optimizing, and manufacturing new materials Integrated computational materials engineering (ICME) uses computational materials science tools within a holistic system in order to accelerate materials development, improve design optimization, and unify design and manufacturing. Increasingly, ICME is the preferred paradigm for design, development, and manufacturing of structural products. Written by one of the world's leading ICME experts, this text delivers a comprehensive, practical introduction to the field, guiding readers through multiscale materials processing modeling and simulation with