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Computational Materials Science

An Introduction, Second Edition

Computational Materials Science by June Gunn Lee
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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.

CRC Press; November 2016
376 pages; ISBN 9781498749763
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Title: Computational Materials Science
Author: June Gunn Lee
 
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ISBNs
9781498749732
9781498749756
9781498749763