Multiscale energy density algorithm and application to surface structure of Ni matrix of superalloy

doi:10.1088/1674-1056/27/9/097105

Abstract

Multiscale materials modeling as a new technique could offer more accurate predictive capabilities. The most active area of research for multiscale modeling focuses on the concurrent coupling by considering models on disparate scales simultaneously. In this paper, we present a new concurrent multiscale approach, the energy density method (EDM), which couples the quantum mechanical (QM) and the molecular dynamics (MD) simulations simultaneously. The coupling crossing different scales is achieved by introducing a transition region between the QM and MD domains. In order to construct the energy formalism of the entire system, concept of site energy and weight parameters of disparate scales are introduced. The EDM is applied to the study of the multilayer relaxation of the Ni (001) surface structure and is validated against the periodic density functional theory (DFT) calculations. The results show that the concurrent EDM could combine the accuracy of the DFT description with the low computational cost of the MD simulation and is suitable to the study of the local defects subjected to the influence of the long-range environment.

Keywords: first-principles calculation molecular dynamics surface relaxation nickel

Received: 17 July 2018
Revised: 28 August 2018
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)
	68.35.B-	(Structure of clean surfaces (and surface reconstruction))
	61.43.Dq	(Amorphous semiconductors, metals, and alloys)

Corresponding Authors: Chong-Yu Wang, Ji-Ping Liu
E-mail: cywang@mail.tsinghua.edu.cn;liujp@bit.edu.cn

Cite this article:

Min Sun(孙敏), Chong-Yu Wang(王崇愚), Ji-Ping Liu(刘吉平) Multiscale energy density algorithm and application to surface structure of Ni matrix of superalloy 2018 Chin. Phys. B 27 097105

[1]	Glimm J and Sharp D H 1997 SIAM News October
[2]	Steinhauser M O 2008 Comput. Multiscale Modeling Fluids Solids (Heidelberg:Springer) p. 31
[3]	Zhang X, Lu G and Curtin W A 2013 Phys. Rev. B 87 054113
[4]	Nair A K, Warner D H and Hennig R G 2011 J. Mech. Phys. Solids 59 2476
[5]	Broughton J Q, Abraham F F, Bernstein N and Kaxiras E 1999 Phys. Rev. B 60 2391
[6]	Weinan E 2011 Principles Multiscale Modeling (Cambridge:Cambridge University Press) p. 15
[7]	Wang C Y, Liu S Y and Han L G 1990 Phys. Rev. B 41 1359
[8]	Yu X X and Wang C Y 2012 Philos. Mag. 92 4028
[9]	Miller R E and Tadmor E B 2009 Modell. Simul. Mater. Sci. Eng. 17 053001
[10]	Clementi E 1988 Philos. Trans. R. Soc. London Ser. A 326 445
[11]	Yu X X and Wang C Y 2009 Acta Mater. 57 5914
[12]	Sun M and Wang C Y 2016 Chin. Phys. B 6 397
[13]	Ogata S, Lidorikis E, Shimojo F, Nakano A, Vashishta P and Kalia R K 2001 Comput. Phys. Commun. 138 143
[14]	Karplus M 2014 Angew. Chem. Int. Edit. 53 9992
[15]	Choly N, Lu G, Weinan E and Kaxiras E 2005 Phys. Rev. B 71 094101
[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, Jr L G and Olmsted D L 2008 Phys. Rev. Lett. 100 045507
[20]	Liu F H and Wang C Y 2017 RSC Adv. 7 19124
[21]	Leyson G P M, Curtin W A, Jr L G and Woodward C 2010 Nat. Mater. 9 750
[22]	Shilkrot L E, Curtin W A and Miller R E 2002 J. Mech. Phys. Solids 50 2085
[23]	Weinan E, Lu J and Yang J Z 2006 Phys. Rev. B 74 214115
[24]	Bernstein N, Kermode J R and Csányi G 2009 Rep. Prog. Phys. 72 026501
[25]	Zhang X and Wang C Y 2008 Eur. Phys. J. B 65 515
[26]	Li Z, Wang C Y, Zhang X, Ke S H and Yang W 2008 J. Appl. Phys. 103 113714
[27]	Wang C Y and Zhang X 2006 Curr. Opin. Solid St. M. 10 2
[28]	Daw M S and Baskes M I 1984 Phys. Rev. B 29 6443
[29]	Ehrenreich H, Seitz F and Turnbull D 1980 Solid State Physics:Advances in Research and Applications (London:Academic) p. 35
[30]	Zhang X, Wang C Y and Lu G 2008 Phys. Rev. B 78 235119
[31]	Sun M, Wang S Y, Wang D W and Wang C Y 2016 Chin. Phys. B 25 013105
[32]	Daw M S 1989 Phys. Rev. B 39 7441
[33]	Wang Y, Liu Z K and Chen L Q 2004 Acta Mater. 52 2665
[34]	Plummer E W, Matzdorf R, Melechko A V, Pierce J P and Zhang J 2002 Surf. Sci. 500 1
[35]	Da Silva J L F, Schroeder K and Blügel S 2004 Phys. Rev. B 69 245411
[36]	Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[37]	Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169
[38]	Lin J, Wang S Y and Wang C Y 2007 J. Compt. Res. Dev. 10 006
[39]	Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[40]	Du J P, Wang C Y and Yu T 2013 Modell. Simul. Mater. Sci. Eng. 21 015007
[41]	Juarez L F, Da S, Kurt S and Stefan B 2004 Phys. Rev. B 69 245411
[42]	Smoluchowski R 1941 Phys. Rev. 60 661
[43]	Young J L, Nieminen R M and Kimb S 2001 Comput. Phys. Commun. 142 414

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Multiscale energy density algorithm and application to surface structure of Ni matrix of superalloy

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