Download Computational Materials Science 2nd Edition
Computational Materials Science 2nd Edition book pdf by June Gunn Lee download. 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.
- Author (s): June Gunn Lee
- Year of publication: 2016
- Publisher: CRC Press
- Writing language: English
- ISBN: 1498749739, 9781498749732
- Number of pages: 376 pages
- Book format: PDF
- File size: 5.5 MB
