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Computer Applications to Materials Science and Engineering

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Supercomputing

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Abstract

Engineering materials are very complicated. It is not easy to treat practical materials rigorously. The simplest materials are pure elements. Single crystals are not very common; the usual materials are polycrystalline and multiphase. Some materials are amorphous. In this chapter, an atomic and molecular approach has been taken from first principles. Concerning metals, the cohesive energies, elastic constants, and electronic structures of pure crystalline metals and of intermetallic compounds have been calculated. Random alloys present difficulties for such calculations. Using interatomic potentials, molecular dynamics have been applied to calculate the dynamic behavior of materials. Examples of calculations are presented. Kinetic equations among defects have been solved. The atomic configurations and stability of interstitial atoms and the atomic configurations of dislocation cores are shown. Using molecular dynamics, the rapid quenching of liquid, the tensile deformation of amorphous and crystalline iron, the shear plastic deformation of copper small crystals, and lattice vibrations are shown.

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Author information

Authors and Affiliations

  1. Department of Materials Engineering, Nishi Tokyo Science University, Uenohara, Yamanashi, Japan

    Masao Doyama

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  1. Masao Doyama
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Editors and Affiliations

  1. University of Tokyo, 7-22-34 Roppongi, Minato-ku, Tokyo, 106, Japan

    Jiro Kondo (President of The Science Council of Japan, Professor Emeritus) (President of The Science Council of Japan, Professor Emeritus)

  2. IBM Japan Ltd., 19-21, Nihonbashi Hakozaki-cho, Chuo-ku, Tokyo, 103, Japan

    Toshiko Matsuda

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© 1991 Springer-Verlag Tokyo

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Doyama, M. (1991). Computer Applications to Materials Science and Engineering. In: Kondo, J., Matsuda, T. (eds) Supercomputing. Springer, Tokyo. https://doi.org/10.1007/978-4-431-68138-0_4

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  • DOI: https://doi.org/10.1007/978-4-431-68138-0_4

  • Publisher Name: Springer, Tokyo

  • Print ISBN: 978-4-431-68140-3

  • Online ISBN: 978-4-431-68138-0

  • eBook Packages: Springer Book Archive

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