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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.
[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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[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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