Multiscale simulations in face-centered cubic metals: A method coupling quantum mechanics and molecular mechanics

doi:10.1088/1674-1056/22/2/027101

Abstract An effective multiscale simulation which concurrently couples the quantum-mechanical and molecular-mechanical calculations based on the position continuity of atoms is presented. By an iterative procedure, the structure of the dislocation core in face-centered cubic metal is obtained by first-principles calculation and the long range stress is released by molecular dynamics relaxation. Compared to earlier multiscale methods, the present work couples the long-range strain to the local displacements of the dislocation core in a simpler way with the same accuracy.

Keywords: first-principles calculation molecular dynamics dislocation structure

Received: 01 September 2012
Revised: 25 September 2012
Accepted manuscript online:

PACS:	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	71.15.Pd	(Molecular dynamics calculations (Car-Parrinello) and other numerical simulations)
	61.72.Lk	(Linear defects: dislocations, disclinations)

Fund: Project supported by the National Basic Research Program of the Ministry of Science and Technology of China (Grant No. 2011CB606402) and the National Natural Science Foundation of China (Grant No. 51071091).

Corresponding Authors: Yu Xiao-Xiang
E-mail: yuxx07@gmail.com

Cite this article:

Yu Xiao-Xiang (于潇翔), Wang Chong-Yu (王崇愚) Multiscale simulations in face-centered cubic metals: A method coupling quantum mechanics and molecular mechanics 2013 Chin. Phys. B 22 027101

[1]	Schoeck G, Kohlhammer S and Fahnle M 1999 Phil. Mag. Lett. 79 849
[2]	Schoeck G 2001 Philos. Mag. A 81 1161
[3]	Lu G, Kioussis N, Bulatov V V and Kaxiras E 2000 Phys. Rev. B 62 3099
[4]	Lu G, Kioussis N, Bulatov V V and Kaxiras E 2001 Mater. Sci. Eng. A 309 142
[5]	Mryasov O N, Gornostyrev Y N, van Schilfgaarde M and Freeman A J 2002 Acta Mater. 50 4545
[6]	Szelestey P, Patriarca M and Kaski K 2003 Modelling Simul. Mater. Sci. Eng. 11 883
[7]	Yan J A, Wang C Y and Wang S Y 2004 Phys. Rev. B 70 174105
[8]	Wang C and Wang C Y 2009 Chin. Phys. B 18 3928
[9]	Vitek V 1968 Philos. Mag. 18 773
[10]	Vitek V 1974 Cryst. Lattice Defects 5 1
[11]	Choly N, Lu G, E W and Kaxiras E 2005 Phys. Rev. B 71 094101
[12]	Lu G, Tadmor E B and Kaxiras E 2006 Phys. Rev. B 73 024108
[13]	Liu Y, Lu G, Chen Z Z and Kioussis N 2007 Modelling Simul. Mater. Sci. Eng. 15 275
[14]	Zhang X and Lu G 2010 Phys. Rev. B 82 012101
[15]	Zhang X, Peng Q and Lu G 2010 Phys. Rev. B 82 134120
[16]	Woodward C and Rao S 2002 Phys. Rev. Lett. 88 216402
[17]	Woodward C and Rao S 2004 Philos. Mag. 84 401
[18]	Cawkwell M J, Nguyen-Manh D, Woodward C, Pettifor D G and Vitek V 2005 Science 309 1059
[19]	Woodward C, Trinkle D R, Hector L G Jr and Olmsted D L 2008 Phys. Rev. Lett. 100 045507
[20]	Leyson G P M, Curtin W A, Hector L G Jr and Woodward C 2010 Nat. Mater. 9 750
[21]	Kresse G and Hafner J 1993 Phys. Rev. B 47 558
[22]	Kresse G and Furthmuller J 1996 Phys. Rev. B 54 11169
[23]	Blochl P E 1994 Phys. Rev. B 50 17953
[24]	Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
[25]	Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[26]	Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[27]	Mishin Y, Farkas D, Mehl M J and Papaconstantopoulos D A 1999 Phys. Rev. B 59 3393
[28]	Honeycutt J D and Andersen H C 1987 J. Phys. Chem. 91 4950
[29]	Stukowski A 2010 Modelling Simul. Mater. Sci. Eng. 18 015012
[30]	Höllerbauer W and Karnthaler H P 1981 Beitr. Elektronenmikroskop. Direktabb. Oberfl. 14 361
[31]	Carter C B and Holmes S M 1977 Philos. Mag. 35 1161
[32]	Wen M, Fukuyama S and Yokogawa K 2005 Scripta Mater. 52 959
[33]	Wen M, Ngan A H W, Fukuyama S and Yokogawa K 2005 Philos. Mag. 85 1917
[34]	Qi Y, Strachan A, Cagin T and Goddard III W A 2001 Mater. Sci. Eng. A 309-310 156
[35]	Yu X X and Wang C Y 2009 Acta Mater. 57 5914

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Multiscale simulations in face-centered cubic metals: A method coupling quantum mechanics and molecular mechanics

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