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Computational Materials Science
An Introduction
Computational Materials Science
An Introduction June Gunn Lee
Boca Raton London New York
CRC Press is an imprint of the Taylor & Francis Group, an informa business
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Dedicated to Hak Nam, Susan and Ray, Sandra, Gia, Joseph, James, and Gina
Contents Preface.............................................................................................................. xvii Author................................................................................................................xxi Chapter 1 Introduction.................................................................................. 1 1.1 Computational materials science........................................................... 1 1.1.1 Human beings versus matter.................................................... 1 1.1.2 Computational materials science............................................. 2 1.1.2.1 Goals............................................................................ 2 1.1.2.2 Our approach............................................................. 3 1.2 Methods in computational materials science....................................... 4 1.2.1 Basic procedures of computational materials science........... 4 1.2.2 Finite element analysis (FEA)................................................... 6 1.2.3 Monte Carlo (MC) method........................................................ 6 1.2.4 Molecular dynamics................................................................... 6 1.2.5 First-principles methods (ab initio methods)........................... 6 1.2.6 Remarks....................................................................................... 7 1.3 Computers..............................