COMPUTER MODELING OF GRAIN-BOUNDARIES IN NI3AL

Computer modeling of symmetric tilt boundaries Sigma = 5 [1 0 0] (0 1 2) and Sigma = 5 [1 0 0] (0 1 3) in alloy Ni3Al was carried out. The e nergy of grain boundaries (GBs) was calculated out by a method of cons truction of gamma-surface by using Morse's empirical centralforce pote ntials. Researched GBs have four steady states: one is stable and thre e - metastable. These states of GBs differ by energy and atomic struct ure. It is shown that GBs in model of coincidence site lattice are uns table, the stabilization is achieved by additional displacement on som e vector along plane of defect. Copyright (C) 1998 Elsevier Science B. V.