Computational Materials Science: An Introduction, Second Edition
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- Synopsis
- 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.
- Copyright:
- 2016
Book Details
- Book Quality:
- Publisher Quality
- Book Size:
- 351 Pages
- ISBN-13:
- 9781498749763
- Related ISBNs:
- 9781498749770, 9781315368429, 9781498749763, 9781498749756, 9781498749732, 9781498749732
- Publisher:
- CRC Press
- Date of Addition:
- 08/06/18
- Copyrighted By:
- N/A
- Adult content:
- No
- Language:
- English
- Has Image Descriptions:
- No
- Categories:
- Nonfiction, Science, Technology
- Submitted By:
- Bookshare Staff
- Usage Restrictions:
- This is a copyrighted book.