Click Here to Download: https://ouo.io/RKEwA0 Computational Materials Science An Introduction, Second Edition By: June Gunn Lee Publisher: CRC Press Print ISBN: 9781498749732, 1498749739 eText ISBN: 9781000005233, 1000005232 Edition: 2nd Copyright year: 2017 Format: PDF Available from $ 52.00 USD SKU 9781000005233R90 Access Full Textbook 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.
