A molecular dynamics study of the {Sigma}11 <1{bar 1}0>/(113)(133) grain boundary in Al and Al-Cu
Conference
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OSTI ID:282800
We present results of molecular dynamics simulation studies of Cu segregation to the {Sigma}11{l_angle}1{bar 1}0{r_angle}/(113)(113) grain boundary (GB) in Al. Simulations were performed with EAM potentials for Al and Al-Cu. Results predict that Cu atoms tend to order along either side of the interface even in the pure symmetrical tilt boundary, forming alternating chains along the {l_angle}{bar 3}{bar 3}2{r_angle} direction. Nucleation of the chains is driven by a change in the local atomic level stress induced by the pre-existing Cu atoms at the GB.
- Research Organization:
- Lawrence Livermore National Lab., CA (United States)
- Sponsoring Organization:
- USDOE, Washington, DC (United States)
- DOE Contract Number:
- W-7405-ENG-48
- OSTI ID:
- 282800
- Report Number(s):
- UCRL-JC--123966; CONF-960401--68; ON: DE96012010
- Country of Publication:
- United States
- Language:
- English
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