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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 王卫国

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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, 王卫国

Molecular dynamics simulation on the struatural stability of [0 1 1] tilt incoherent 3 gain boundaries in pure copper

Dong Lei, Wang Wei-Guo
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  • 有研究表明, 非共格3晶界的行为在中低层错能面心立方金属晶界 特征分布演化中发挥着重要作用. 为了掌握不同界面匹配的非共格3晶界的特性, 本文利用分子动力学(MD)模拟方法首先研究了纯铜的[0 1 1]倾侧型 非共格3晶界在7001100 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510-15 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(角)越小, 晶界匹配值越大, 则非共格3晶界越稳定; 反之亦然. 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.
    It has been reported that incoherent 3 boundaries play an important role in the evolution of grain boundary characteristic distribution in the low to medium stacking fault energy in face-centered cubic metals. In order to ascertain the characteristics of incoherent 3 boundaries with varied (h1k1l1)/(h2k2l2) interface matching, the structural stability of [0 1 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 () 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 angle, (2 5 5)/(2 1 1) is stable and almost no structural change is observed during annealing processes. With increasing 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.
    • 基金项目: 国家自然科学基金(批准号: 51171095, 51271058)资助的课题.
    • Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 51171095, 51271058).
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    [6]

    Fang X Y, Wang W G, Cai Z X, Qin C X, Zhou B X 2010 Mater Sci. Eng. A 527 1571

    [7]

    Fang X Y, Liu Z Y, Tikhonova M, Belyakov A, Kaibyshev R, Rohrer G S, Wang W G 2012 Acta Metall Sin. 48 895 (in Chinese) [方晓英, 刘志勇, Tikhonova M, Belyakov A, Kaibyshev R, Rohrer G S, 王卫国 2012 金属学报 48 895]

    [8]

    Wang W G, Dai Y, Li J H, Liu B X 2011 Cryst. Growth Des. 11 2928

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    Brandon D G 1966 Acta Met. 14 1479

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    Fincham D, Heyes D M 1985 Dynamical Processes In Condensed Matter Evans M W Ed. Advances in Chemical Physics (Vol LXIII) Wiley, New York

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    Berendsen H J C, Van Gunsteren W F 1986 Practical Algorithms For Dynamic Simulations Proceedings of the International School of Physics "Enrico Fermi", North-Holland, Amsterdam

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    Li J H, Dai X D, Liang S H, Tai K P, Kong Y, Liu B X 2008 Phys. Rep. 455 1

    [13]

    Dai Y, Li J H, Che X L, Liu B X J 2009 Phys. Chem. B 113 7282

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    Wolf U, Ernst F, Muschik T, Finnis M W, Fischmeister H F 1992 Philos. Mag. A 66 991

    [15]

    Zhang W Z, Weatherly G C 2005 Prog. Mater Sci. 50 181

  • [1]

    Wang W G, Zhou B X, Rohrer G S, Guo H, Cai Z X 2010 Mater Sci. Eng. A 527 3695

    [2]

    Fang X Y, Liu Z Y, Tikhonova M, Belyakov A, Wang W G 2013 J. Mater Sci. 48 997

    [3]

    Wang W G, Zhou B X, Feng L, Zhang X, Xia S 2006 Acta Metall Sin. 42 715 (in Chinese) [王卫国, 周邦新, 冯柳, 张欣, 夏爽 2006 金属学报 42 715]

    [4]

    Wang W G 2006 Mater Sci. Forum. 539-543 3389

    [5]

    Cai Z X, Wang W G, Fang X Y, Guo H 2010 Acta Metall Sin. 46 769 (in Chinese) [蔡正旭, 王卫国, 方晓英, 郭红 2010 金属学报 46 769]

    [6]

    Fang X Y, Wang W G, Cai Z X, Qin C X, Zhou B X 2010 Mater Sci. Eng. A 527 1571

    [7]

    Fang X Y, Liu Z Y, Tikhonova M, Belyakov A, Kaibyshev R, Rohrer G S, Wang W G 2012 Acta Metall Sin. 48 895 (in Chinese) [方晓英, 刘志勇, Tikhonova M, Belyakov A, Kaibyshev R, Rohrer G S, 王卫国 2012 金属学报 48 895]

    [8]

    Wang W G, Dai Y, Li J H, Liu B X 2011 Cryst. Growth Des. 11 2928

    [9]

    Brandon D G 1966 Acta Met. 14 1479

    [10]

    Fincham D, Heyes D M 1985 Dynamical Processes In Condensed Matter Evans M W Ed. Advances in Chemical Physics (Vol LXIII) Wiley, New York

    [11]

    Berendsen H J C, Van Gunsteren W F 1986 Practical Algorithms For Dynamic Simulations Proceedings of the International School of Physics "Enrico Fermi", North-Holland, Amsterdam

    [12]

    Li J H, Dai X D, Liang S H, Tai K P, Kong Y, Liu B X 2008 Phys. Rep. 455 1

    [13]

    Dai Y, Li J H, Che X L, Liu B X J 2009 Phys. Chem. B 113 7282

    [14]

    Wolf U, Ernst F, Muschik T, Finnis M W, Fischmeister H F 1992 Philos. Mag. A 66 991

    [15]

    Zhang W Z, Weatherly G C 2005 Prog. Mater Sci. 50 181

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出版历程
  • 收稿日期:  2013-02-18
  • 修回日期:  2013-04-15
  • 刊出日期:  2013-08-05

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