Multiscale modeling approach for calculating grain-boundary energies from first principles
نویسنده
چکیده
A multiscale modeling approach is proposed for calculating energies of tilt-grain boundaries in covalent materials from first principles over an entire misorientation range for given tilt axes. The method uses energies from density-functional calculations for a few key structures as input into a disclination structural-units model. This approach is demonstrated by calculating energies of ^001&-symmetrical tilt-grain boundaries in diamond. @S0163-1829~98!50806-5#
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تاریخ انتشار 1998