Computational Materials Science: An Introduction, Second Edition

By June Gunn Lee

The book covers the essentials of Computational Science and gives tools and techniques to solve materials science problems using molecular dynamics 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.

• Format: Hardcover
• Language: English
• ISBN: 1498749739
• ISBN13: 9781498749732
• Release Date: November 2016
• Publisher: CRC Press
• Length: 376 Pages
• Weight: 0.97 lbs.
• Dimensions: 0.7" x 6.2" x 9.2"