1] tilt incoherent 3 gain boundaries in pure copper" />         1] tilt incoherent 3 gain boundaries in pure copper" />     1] tilt incoherent 3 grain boundaries in pure copper, at temperatures ranging from 700 to 1100 K and under the normal pressure, was studied by molecular dynamics (MD) simulations. Long-range empirical potential (LREP) was used in the simulation in which the time-step was chosen to be 5× 10-15 s (5 fs). Simulation results show that the structural stabilities of [0 1 1] tilt incoherent 3 grain boundaries are different from one another. The general trend is that the larger the angle (Φ) by which the grain boundary plane deviates from the ideal (1 1 1)/(1 1 1) twin boundary plane, the smaller the grain boundary matching value and thus the more unstable the incoherent 3 boundary. With the smallest Φ angle, (2 5 5)/(2 1 1) is stable and almost no structural change is observed during annealing processes. With increasing Φ angle, the incoherent 3 boundaries will not be stable any longer. They are usually changed into the meta-stable step-like boundaries during annealing by the mechanisms in which every three atomic layers in the high Miller-index side will merge into one atomic layer, or each atomic layer in the low Miller-index side decomposes into three atomic layers. Some of the steps of these boundaries are located at the exact {111}/{111} planes. As the annealing temperature increases, such step-like boundaries will change completely into straight and stable {111}/{111} coherent twin boundaries.

"/>     Molecular dynamics simulation on the struatural stability of [0 1 <span style="border-top: 1px solid; padding-top: 0px">1</span>] tilt incoherent <em>∑</em><sub>3</sub> gain boundaries in pure copper
Acta Physica Sinica
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Acta Phys. Sin  2013, Vol. 62 Issue (15): 156102     doi:10.7498/aps.62.156102
CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES Current Issue| Archive| Adv Search  |   
Molecular dynamics simulation on the struatural stability of [0 1 1] tilt incoherent 3 gain boundaries in pure copper
Dong Lei1, Wang Wei-Guo1 2
1. School of Mechanical Engineering, Shandong University of Technology, Zibo 255049, China;
2. Faculty of Materials Science and Engineering, Fujian University of Technology, Fuzhou 350108, China
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