摘要
Computer simulation of grain boundaries(GB) was carried out in Fe and ordered alloys NiAl and FeAl with B2 superlattice. In this work symmetrical tilt grain boundaries =5[100](012) and = 5[100](013) are studied. The atomic interaction has been described by Morse empirical central- force potentials.The atomic structure and energy of GB were investigated by means of construction of -surface using full atomic relaxation by method of molecular statics. It is shown that = 5 tilt GBs in Fe, Ni3Al and NiAl have several steady states. Comparison of our results with geometrical model of coincidence site lattice (CSL) was carried out. GBs in model CSL are unstable, the stabilization is achieved by additional displacement at some vector along the plane of defect.
Computer simulation of grain boundaries(GB) was carried out in Fe and ordered alloys NiAl and FeAl with B2 superlattice. In this work symmetrical tilt grain boundaries =5[100](012) and = 5[100](013) are studied. The atomic interaction has been described by Morse empirical central- force potentials.The atomic structure and energy of GB were investigated by means of construction of -surface using full atomic relaxation by method of molecular statics. It is shown that = 5 tilt GBs in Fe, Ni3Al and NiAl have several steady states. Comparison of our results with geometrical model of coincidence site lattice (CSL) was carried out. GBs in model CSL are unstable, the stabilization is achieved by additional displacement at some vector along the plane of defect.
