Computational Materials Science : An Introduction, Second Edition

June Gunn Lee

ISBN 10: 1498749739 / ISBN 13: 9781498749732

Verlag: CRC Press, 2016

Beschreibung

nach der Bestellung gedruckt Neuware - Printed after ordering - 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.

Bestandsnummer des Verkäufers 9781498749732

Bibliografische Details

• Titel: Computational Materials Science : An Introduction, Second Edition
• Verlag: CRC Press
• Veröffentlichungsdatum: 2016
• Sprache: Englisch
• ISBN-10: 1498749739
• ISBN-13: 9781498749732
• Bindung: Buch
• Ausgabe: 2. Auflage
• Zustand: Neu

Über diesen Titel

Inhaltsangabe

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.

Über die Autorin bzw. den Autor

June Gunn Lee is an emeritus research fellow in the Computational Science Center at the Korea Institute of Science and Technology, where he has worked for 28 years. Currently, he is also lecturing at the University of Seoul. He has published about 70 papers on engineering ceramics and computational materials science. He received his M.S. and Ph.D. in Materials Science and Engineering from the University of Utah, U.S.A.