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Computational Materials Science: An Introduction, Second Edition

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by June Gunn Lee
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Computational Materials Science: An Introduction, Second Edition by June Gunn Lee

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.

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Ebook Details
Pages: 375
Size: 7.2 MB
Publisher: CRC Press
Date published:   2016
ISBN: 9781498749763 (DRM-PDF)

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This product is listed in the following categories:

Nonfiction > Science > Solid State Physics
Nonfiction > Science > Chemistry > Physical & Theoretical
Nonfiction > Technology > Material Science

This author has products in the following categories:

Nonfiction > Science > Chemistry > Physical & Theoretical
Nonfiction > Technology > Material Science
Nonfiction > Science > Solid State Physics

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03/27/2017
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