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Abstract:
In order to clarify the basic mechanical behavior of grain boundaries (GBs) in Al under tensile stresses, the first-principles tensile tests of coincidence tilt and twist GBs in Al have been performed by using the projector augmented wave (PAW) method based on the density-functional theory (DFT) within the generalized gradient approximation (GGA). For the {221} Sigma = 9 tilt and {001} Sigma = 5 twist GBs in Al, we have obtained ideal strength and stress strain curves, and analyzed bond-breaking behavior. Results for the Sigma = 9 tilt GB are consistent with previous results using the local density approximation (LDA). The Sigma = 5 twist GB reveals complex behavior of deformation and failure, different from tilt GBs. In both the interfaces, reconstructed interfacial bonds reveal high strength, inducing large deformation in the GB regions before the failure, due to the covalent bonding nature of Al. [doi:10.2320/matertrans.MD201130]
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MATERIALS TRANSACTIONS
ISSN: 1345-9678
Year: 2012
Issue: 1
Volume: 53
Page: 140-146
1 . 2 0 0
JCR@2022
ESI Discipline: MATERIALS SCIENCE;
JCR Journal Grade:2
CAS Journal Grade:3
Cited Count:
WoS CC Cited Count: 13
SCOPUS Cited Count: 13
ESI Highly Cited Papers on the List: 0 Unfold All
WanFang Cited Count:
Chinese Cited Count:
30 Days PV: 4