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Atomistic Simulations of [001] Symmetric Tilt Boundaries in Ni3Al

  • S. P. Chen (a1), A. F. Voter (a1) and D. J. Srolovitz (a1)


We report a systematic atomistic simulation study of [001] symmetric tilt grain boundaries (GB) in Ni3Al, Ni, and Al. We found that the grain boundary energies and cohesive energies of Ni3Al and pure fcc Ni are approximately thesame. Grain boundary energies aid cohesive energies in Ni3Al depends stronglyon the grain boundary composition. The Al-rich boundaries have highest grain boundary energies and lowest cohesive energies. This offers an explanation for the stoichiometric effect on the boron ductilization



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Atomistic Simulations of [001] Symmetric Tilt Boundaries in Ni3Al

  • S. P. Chen (a1), A. F. Voter (a1) and D. J. Srolovitz (a1)


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