Abstract
In many materials, the mechanical behavior is controlled by the grain boundary (GB) properties. An extreme example is the ordered alloy Ni3Al, which, as a single crystal, is ductile, while as a pure polycrystal, exhibits severe intergranular brittleness, making it useless as a technological material. However, it has been found [1] that do** Ni3Al that is slightly Ni-rich (76% Ni) with small amounts of boron (~l-2 atomic %) restores the ductility almost to the level of the single crystal. While it is known experimentally that B segregates to grain boundaries [1], the mechanism by which ductilization occurs is not known. We present here results of our initial investigation into the effects of impurities on Ni3Al grain boundaries, using interatomic potentials of the embedded atom [2,3] form, coupled with molecular statics techniques.
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© 1989 Plenum Press, New York
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Voter, A.F., Chen, S.P., Albert, R.C., Boring, A.M., Hay, P.J. (1989). Effects of B and S on Ni3Al Grain Boundaries. In: Vitek, V., Srolovitz, D.J. (eds) Atomistic Simulation of Materials. Springer, Boston, MA. https://doi.org/10.1007/978-1-4684-5703-2_24
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DOI: https://doi.org/10.1007/978-1-4684-5703-2_24
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