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Computational Materials Science

By Lee, June Gunn

Computational Materials Science Business & Technology

Computational Materials Science

By Lee, June Gunn

0 - Default Title
Description
The book covers the essentials of Computational Science and gives tools and techniques to solve materials science problems using molecular dynamics 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.
Product details
Edition:
2
Number of Pages:
376
Release Date:
2016-11-28
Publication Date:
2016-12-01
Publisher:
CRC Press
Languages:
Original: English
ISBN10:
1498749739
ISBN13:
9781498749732
GPSR Manufacturer Reference:
[email protected]
Weight:
728 g
Height:
161 cm
Width:
240 cm
Thickness:
25 cm
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