Large-scale molecular dynamics simulations of dislocation intersection in copper

Science

Volumn 279, Issue 5356, 1998, Pages 1525-1527

  Zhou, S J ^a   Preston, D L ^a   Lomdahl, P S ^b   Beazley, D M ^b  

^a LOS ALAMOS NATIONAL LABORATORY   (United States)

^b LOS ALAMOS NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COPPER;

ARTICLE; MATHEMATICAL ANALYSIS; METAL BINDING; MOLECULAR DYNAMICS; PRIORITY JOURNAL; SIMULATION; THREE DIMENSIONAL IMAGING;

EID: 0032489653     PISSN: 00368075     EISSN: None     Source Type: Journal    
DOI: 10.1126/science.279.5356.1525     Document Type: Article

References (25)

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14. j is the electron density contributed by atom j. The copper EAM potential can describe grain-boundary structures well [U. Wolf, F. Ernst, T. Muschik, M. W. Finis, H. F. Fischmeister, Philos. Mag. A 66, 991 (1992)], although calculated defect energies are not very accurate (9). The copper potential used here was fit to the bulk lattice constant, cohesive energy, elastic constants, and vacancy formation energy, as well as the bond energy and bond length of the gas-phase copper dimer.
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17. There are six choices for the Burgers vector of the dislocation on the a plane: ±1/2[110], ±1/2[011], and ±1/2[101]. The vectors ±1/2[110] are uninteresting because, like BA, they are screw dislocations and would also not move under compression. Of the four remaining choices, all 60° mixed dislocations, we chose arbitrarily the case DB = 1/2[011] for this investigation.
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25. Computations were performed at Los Alamos National Laboratory on the Cray T3D at the Advanced Computing Laboratory and on a SUN Enterprise 4000 in the Theoretical Division. We acknowledge helpful discussions with J. Hirth, G. Schoeck, R. deWit, B. Holian, R. Hoagland, F. Louchet, R. Thomson, M. Verdier, S. Yip, and V. Vitek.