TY - JOUR
T1 - Self-diffusion along twist grain boundaries in Cu
AU - Nomura, Miki
AU - Adams, James B.
N1 - Funding Information:
We thank the Department of Energy, Office of Basic Energy Sciences, for their financial support through the Materials Research Laboratory at the University of Illinois under Grant DE-A(O)-76ER01198. We also thank the National Center for Supercomputing Applications for the use of their Cray Y-MP. Finally, we thank Stephen Foiles, Murray Daw, and Mike Baskes of Sandia National Labs for allowing us to use their EAM computer codes. We wish to acknowledge Art Voter for his valuable assistance in determining T for multiple jumps. We thank Chun-Li Liu for his helpful comments.
PY - 1992/12
Y1 - 1992/12
N2 - In a previous paper we studied vacancy diffusion in two high-angle twist grain boundaries in Cu, using the EAM. In this paper, we discuss vacancy diffusion along four additional twist grain boundaries, from 8.8-43.6°. Vacancy formation energies in all the possible sites were calculated (0.14-1.42 eV) and found to be directly related to the degree of coincidence with the neighboring crystal planes. The optimal migration paths were found to coincide with the screw dislocations which comprise the boundary. Vacancy migration energies were found to be low (0.02-0.52 eV). The activation energies for self-diffusion at the boundaries were found to be less than half of the bulk value, in general agreement with experiment. Calculated diffusion rates, 8D, for medium-high angle twist grain boundaries were in reasonable agreement with experimental data for polycrystalline material. Diffusion rates were found to decrease with increasing twist angle, in contrast with two sets of conflicting experimental data.
AB - In a previous paper we studied vacancy diffusion in two high-angle twist grain boundaries in Cu, using the EAM. In this paper, we discuss vacancy diffusion along four additional twist grain boundaries, from 8.8-43.6°. Vacancy formation energies in all the possible sites were calculated (0.14-1.42 eV) and found to be directly related to the degree of coincidence with the neighboring crystal planes. The optimal migration paths were found to coincide with the screw dislocations which comprise the boundary. Vacancy migration energies were found to be low (0.02-0.52 eV). The activation energies for self-diffusion at the boundaries were found to be less than half of the bulk value, in general agreement with experiment. Calculated diffusion rates, 8D, for medium-high angle twist grain boundaries were in reasonable agreement with experimental data for polycrystalline material. Diffusion rates were found to decrease with increasing twist angle, in contrast with two sets of conflicting experimental data.
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U2 - 10.1557/JMR.1992.3202
DO - 10.1557/JMR.1992.3202
M3 - Article
AN - SCOPUS:0027002206
SN - 0884-2914
VL - 7
SP - 3202
EP - 3212
JO - Journal of Materials Research
JF - Journal of Materials Research
IS - 12
ER -