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Interatomic potentials are mathematical functions for calculating the potential energy of a system of atoms with given positions in space.〔M. P. Allen and D. J. Tildesley. Computer Simulation of Liquids. Oxford University Press, Oxford, England, 1989.〕〔Daan Frenkel and Berend Smit. Understanding molecular simulation: from algorithms to applications. Academic Press, San Diego, second edition, 2002.〕〔R. Lesar. Introduction to Computational Materials Science. Cambridge University Press, 2013.〕〔D. W. Brenner. The art and science of an analytical potential. physica status solidi (b), 217:23, 2000〕 Interatomic potentials are widely used as the physical basis of molecular mechanics and molecular dynamics simulations in chemistry, molecular physics and materials physics, sometimes in connection with such effects as cohesion, thermal expansion and elastic properties of materials.〔N. W. Ashcroft and N. D. Mermin. Solid State Physics.Saunders College, Philadelphia, 1976.〕〔Charles Kittel. Introduction to Solid State Physics. John Wiley & Sons, New York, third edition, 1968.〕〔Murray S. Daw, Stephen M. Foiles, and Micael I. Baskes. The embedded-atom method: a review of theory and applications, Mat. Sci. Rep., 9:251, 1993.〕〔J. Tersoff. New Empirical approach for the structure and energy of covalent systems. Phys. Rev. B, 37:6991, 1988〕〔M. W. Finnis, Bond-order potentials through the ages,Progress in Materials Science 52 (2007) 133〕〔Sinnott, S.B., Brenner, D.W. (2012) Three decades of many-body potentials in materials research. MRS Bulletin 37: 469-473〕 == Functional form == Interatomic potentials can be written as a series expansion of functional terms that depend on the position of one, two, three, etc. atoms at a time. Then the total energy of the system V can be written as 〔 :: 抄文引用元・出典: フリー百科事典『 ウィキペディア（Wikipedia）』 ■ウィキペディアで「interatomic potential」の詳細全文を読む スポンサード リンク
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