A SIMULATION STUDY OF INTERFACES IN Ni, Al AND Ni3Al WITH AND WITHOUT BORONReport as inadecuate




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Abstract : Atomistic simulations of free surfaces and 001 symmetric tilt grain boundaries in pure Ni and Al and the intermetallic, Ni3Al, are presented. In the vicinity of the grain boundary, we show the existence of a rapidly decaying oscillatory strain which is similar to that observed at free surfaces. The total expansion or excess volume associated with the grain boundary is shown to be proportional to the grain boundary energy. The atomistic structures of the simulated grain boundaries have been analyzed in terms of the structural unit model, which is found to be of limited utility in the case of the intermetallic. Preliminary results show that boron segregates more strongly to grain boundaries than to free surfaces. Boron segregation strengthens the grain boundary but has little effect on grain boundary structure other than a small local expansion.





Author: S. Chen A. Voter D. Srolovitz

Source: https://hal.archives-ouvertes.fr/



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