Computational Materials Science : An Introduction / by June Gunn Lee. [Electronic Resource]
Material type: Computer filePublication details: Boca Raton : CRC Press, 2016Edition: 2nd EdDescription: 376pISBN:- 9781000005233
- 620.110 113 L51C
Item type | Home library | Collection | Call number | Status | Notes | Date due | Barcode | Item holds | |
---|---|---|---|---|---|---|---|---|---|
e-Book | S. R. Ranganathan Learning Hub Online | Textbook | 620.110 113 L51C (Browse shelf(Opens below)) | Available (e-Book For Access) | Platform : ProQuest | EB0233 |
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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