000			02248nam a2200229Ia 4500
001			6730
003			IN-BhIIT
005			20240830141027.0
008			151218s9999 xx 000 0 und d
020			_a9781439836163
040			_aCLIITBBS
041			_aeng
082	0	0	_a620.11 _bLEE/C
100			_aLee, June Gunn _96487
245	1	0	_aComputational Materials Science : _ban introduction / _cby June Gunn Lee.
260			_aBoca Raton : _bTaylor & Francis, _c2011.
300			_axxi, 280 p. : _bill. ;
504			_aIncludes Index.
520			_aComputational Materials Science: An Introduction covers the essentials of computational science and explains how computational tools and techniques work to help solve materials science problems. The book focuses on two levels of a materials system: the electronic structure level of nuclei and electrons and the atomistic/molecular level. It presents computational treatments of these system levels using molecular dynamics (MD) and first-principles methods, since they are most relevant in materials science and engineering. After a general overview of computational science, the text introduces MD methods based on classical mechanics and covers their implementation with run examples of XMD and LAMMPS. The author discusses first-principles methods based on quantum mechanics at an introductory level, using illustrations and analogies to assist students in understanding this difficult subject. The book then describes the density functional theory (DFT)―the first-principles method that can handle materials practically. It also reveals how each orbital of electron leads to particular properties of solids, such as total energy, band structure, and barrier energy. The final chapter implements the DFT into actual calculations with various run examples via the VASP program. Computational methods are contributing more than ever to the development of advanced materials and new applications. For students and newcomers to computational science, this text shows how computational science can be used as a tool for solving materials problems. Further reading sections provide students with more advanced references.
650			_aMaterials data processing _96488
942			_cTRB _07
999			_c6191 _d6191