Atomistic modeling of the c and c0-phases of the Ni–Al system
نویسنده
چکیده
A new embedded-atom potential has been developed for Ni3Al by fitting to experimental and first-principles data. The potential describes lattice properties of Ni3Al, point defects, planar faults, as well as the c and c0 fields on the Ni–Al phase diagram. The potential is applied to calculate the energies of coherent Ni/Ni3Al interphase boundaries with three different crystallographic orientations. Depending on the orientation, the interface energy varies between 12 and 46 mJ/m. Coherent c=c0 interfaces existing at high temperatures are shown to be more diffuse and are likely to have a lower energy than Ni/Ni3Al interfaces. 2003 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
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