Computational Materials Science: An Introduction, Second Edition
- ISBN-10
- 0415015782
- ISBN-13
- 9780415015783
- Series
- Computational materials science
- Category
- Science
- Pages
- 376
- Language
- English
- Published
- 2016-11-25
- Publisher
- CRC Press
- Author
- June Gunn Lee
Description
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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Other editions
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- 2016-11-25
- 351 pages
- Ebook
- CRC Press
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- 2016-11-25
- 376 pages
- Paperback
- CRC Press
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- 2016-11-25
- 365 pages
- Paperback
- CRC Press
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