000			01509nmm a2200193Ia 4500
008			220920s9999||||xx |||||||||||||| ||und||
020			_a9781000005233
082			_a620.110 113 _bL51C
100			_aLee, June Gunn. _eAuthor _lEnglish _91435
245		0	_aComputational Materials Science _b: An Introduction _c/ by June Gunn Lee. _h[Electronic Resource]
250			_a2nd Ed.
260			_aBoca Raton _b: CRC Press, _c2016
300			_a376p.
520			_aThis 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.
650			_aMaterials-Data Processing _91436
650			_aMaterials-Mathematical Models _91437
856			_uhttps://ebookcentral.proquest.com/lib/iitjin/detail.action?docID=5718787 _qPDF _yClick to Access the Online Book
942			_cEBK _nYes
999			_c12093 _d12093