Computational Materials Science: An Introduction, 2nd Edition | June Gunn Lee | Second Edition | CRC Press | Paperback | J. Gunn Lee - Couverture souple

June Gunn Lee; J G Lee

Couverture souple

ISBN 10 : 1041293844 ISBN 13 : 9781041293842

Editeur : CRC Press, 2026

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.

Détails de l'édition

• Éditeur: CRC Press
• Date d'édition: 2026
• Langue: anglais
• ISBN 10: 1041293844
• ISBN 13: 9781041293842
• Reliure: Paperback
• Numéro d'édition: 2
• Nombre de pages: 376
• Coordonnées du fabricant: non disponible
• Personne responsable: non disponible