Computational Materials Science 2nd Edition

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1. ISBN-10

   1498749739
2. ISBN-13

   978-1498749732

3. This publication encompasses the needs of Computational Science and provides instruments and methods to solve materials science issues using molecular dynamics (MD) and first-principles methods. The new version 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 within 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 which are now cost-effective. New examples also include various post-processed results using VESTA, VMD, VTST, and MedeA.