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Computational Materials Science: An Introduction > 공학 특가할인

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Computational Materials Science: An Introduction

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판매가격 15,000원
저자 Lee
도서종류 외국도서
출판사 CRC
발행언어 영어
발행일 2011-11
페이지수 302
ISBN 9781439836163
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  • 도서 정보

    도서 상세설명

    Introduction
    Computational materials science
    Methods in computational materials science
    Computers

    Molecular Dynamics
    Introduction
    Potentials
    Solutions for Newton’s equations of motion
    Initialization
    Integration/equilibration
    Data production

    MD Exercises with XMD and LAMMPS
    Potential curve of Al
    Melting of Ni cluster
    Sintering of Ni nanoparticles
    Speed distribution of Ar gas: A computer experiment
    SiC deposition on Si(001)
    Yield mechanism of Au nanowire
    Nanodroplet of water wrapped by graphene nanoribbon

    First-Principles Methods
    Quantum mechanics: The beginning
    Schrodinger’s wave equation
    Early first-principles calculations

    Density Functional Theory
    Introduction
    Kohn–Sham approach
    Kohn–Sham equations
    Exchange-correlation functional
    Solving Kohn–Sham equations
    DFT extensions and limitations

    Treating Solids
    Pseudopotential approach
    Reducing the calculation size
    Bloch theorem
    Plane-wave expansions
    Some practical topics
    Practical algorithms for DFT runs

    DFT Exercises with VASP
    VASP
    Pt-atom
    Pt-FCC
    Convergence tests
    Pt-bulk
    Pt(111)-surface
    Nudged elastic band method
    Pt(111)-catalyst
    Band structure of silicon
    Phonon calculation for silicon

    Appendix 1: List of symbols and abbreviations
    Appendix 2: Linux basic commands
    Appendix 3: Convenient scripts
    Appendix 4: The Greek alphabet
    Appendix 5: SI prefixes
    Appendix 6: Atomic units

    Index
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