Computational materials science : an introduction / / June Gunn Lee

• Autore: Lee June Gunn
• Pubblicazione: Boca Raton : , : CRC Press, , [2017]; ©2017
• Edizione: Second edition.
• Descrizione fisica: 1 online resource (376 pages) : illustrations
• Disciplina: 620.1/10113
• Soggetto topico: Materials - Mathematical models; Materials - Data processing; Molecular dynamics - Mathematics
• Nota di bibliografia: Includes bibliographical references and index.
• Nota di contenuto: chapter 1. Introduction -- chapter 2. Molecular dynamics -- chapter 3. MD exercises with XMD and LAMMPS -- chapter 4. First-principles methods -- chapter 5. Density functional theory -- chapter 6. Treating solids -- chapter 7. DFT exercises with quantum espresso -- chapter 8. DFT exercises with VASP -- chapter 9. DFT exercises with MedeA-VASP.
• Sommario/riassunto: 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.
• Titolo autorizzato: Computational materials science
• ISBN: 1-4987-4975-5; 1-000-00523-2; 1-315-36842-0; 1-4987-4976-3
• Formato: Materiale a stampa
• Livello bibliografico: Monografia
• Lingua di pubblicazione: Inglese
• Record Nr.: 9910153184203321
• Lo trovi qui: Univ. Federico II