Computational Materials Science
  • Author : June Gunn Lee
  • Release Date : 25 November 2016
  • Publisher : CRC Press
  • Genre : Science
  • Pages : 375
  • ISBN 13 : 9781498749756

Computational Materials Science Book Summary

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.

Computational Materials Science

Computational Materials Science

Author : June Gunn Lee
Publisher : CRC Press
Genre : Science
Total View : 6495 Views
File Size : 50,5 Mb
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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 ...

Computational Materials Science

Computational Materials Science

Author : A.M. Ovrutsky,A. S Prokhoda,M.S. Rasshchupkyna
Publisher : Elsevier
Genre : Computers
Total View : 5374 Views
File Size : 48,9 Mb
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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 ...

Introduction to Computational Materials Science

Introduction to Computational Materials Science

Author : Richard LeSar
Publisher : Cambridge University Press
Genre : Technology & Engineering
Total View : 2023 Views
File Size : 52,7 Mb
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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 ...

Computational Materials Science

Computational Materials Science

Author : Dierk Raabe
Publisher : Wiley-VCH
Genre : Science
Total View : 2445 Views
File Size : 40,8 Mb
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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 ...

Computational Materials Science

Computational Materials Science

Author : Kaoru Ohno,Keivan Esfarjani,Yoshiyuki Kawazoe
Publisher : Springer
Genre : Technology & Engineering
Total View : 8828 Views
File Size : 44,9 Mb
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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 ...

Computational Materials Engineering

Computational Materials Engineering

Author : Koenraad George Frans Janssens,Dierk Raabe,Ernest Kozeschnik,Mark A Miodownik,Britta Nestler
Publisher : Academic Press
Genre : Technology & Engineering
Total View : 438 Views
File Size : 40,8 Mb
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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 ...

Computational Materials Discovery

Computational Materials Discovery

Author : Artem Oganov,Gabriele Saleh,Alexander Kvashnin
Publisher : Royal Society of Chemistry
Genre : Science
Total View : 7998 Views
File Size : 45,9 Mb
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New technologies are made possible by new materials, and until recently new materials could only be discovered experimentally. Recent advances in solving the crystal structure prediction problem means that the computational design of materials is now a reality. Computational Materials Discovery provides a comprehensive review of this field covering different ...

Topics in Computational Materials Science

Topics in Computational Materials Science

Author : Ching-yao Fong
Publisher : World Scientific
Genre : Technology & Engineering
Total View : 9572 Views
File Size : 41,5 Mb
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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 ...