PAIR POTENTIALS AND THEIR LIMITATIONS FOR COMPUTER SIMULATIONS

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Abstract
Most computer simulations of the structure and properties of defects in crystalline materials involve the use of pair potentials. This is particularly true of grain boundary simulations. In many systems the concept of a pair potential is not difficult to justify but in others, particularly transition metals, its validity can be seriously questioned. In this paper the pair potential concept is reviewed and its validity and limitations are discussed. The main emphasis throughout is on metals

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