Calculation of grain boundary energies and structures in copper [001] twist boundaries using the modified embedded atom method

摘要

It is generally accepted that the energies of grain boundaries (GB) play an important role in many phenomena associated with boundaries (1). A number of attempts to measure GB energies precisely have been made. Particularly, much effort has been made to find the energy cusps in twist boundary energy as a function of rotation angle (2,3). Recently.Mori el al. (2) reported that energy cusps exist at B41, ￡13, 217, ￡5 and 229 for [001] twist boundary of Cu in their very sophisticated experiment. Besides the experimental work, simulations using computers have also been performed. Atomic simulations of GBs using many-body or two-body potentials have shown that small cusps exist in plots of GB energy versus rotation angle in twist boundaries (4). Quantitative agreement between experiment and calculation, however, has not yet been satisfactory.