1]倾侧型非共格3晶界结构稳定性分子动力学模拟研究" />         1]倾侧型非共格3晶界结构稳定性分子动力学模拟研究" />     1]倾侧型 非共格3晶界在700–1100 K温度范围内和常压下的结构稳定性. MD模拟采用原子间相互作用长程经验多体势, 步长为5×10-15 s. 模拟结果表明: 所研究的五个非共格3晶界, 其结构稳定性存在很大差异, 其一般规律是, 与(1 1 1)/(1 1 1)共格孪晶界之间的夹角(Φ角)越小, 晶界匹配值越大, 则非共格3晶界越稳定; 反之亦然. Φ角最小的 (2 5 5)/(2 1 1)非共格3晶界较稳定, 在退火过程中几乎不发生变化. 随着Φ角的增大, 非共格3晶界不再稳定, 这类晶界会通过Miller指数较高一侧晶体每三层原子面合并为一层原子面 (或Miller指数较低一侧晶体每一层原子面分解为三层原子面)的机理 转变为亚稳的“台阶”状晶界, 台阶面部分地处于精确的能量极低 的{111}/{111}共格孪晶界上; 当提高温度退火时, 这种“台阶”状晶界最终会全部转变成稳定平直的{111}/{111}共格孪晶界.

"/>     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.

"/>     纯铜[0 1 <span style="border-top: 1px solid; padding-top: 0px">1</span>]倾侧型非共格<em>∑</em><sub>3</sub>晶界结构稳定性分子动力学模拟研究
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物理学报  2013, Vol. 62 Issue (15): 156102     doi:10.7498/aps.62.156102
凝聚物质: 结构、力学和热学性质 当期目录| 过刊浏览| 高级检索     
纯铜[0 1 1]倾侧型非共格3晶界结构稳定性分子动力学模拟研究
董垒1, 王卫国1 2
1. 山东理工大学机械工程学院, 淄博 255049;
2. 福建工程学院材料科学与工程学院, 福州 350108
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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