Matching Boundary Conditions for a Heterogeneous Atomic Chain

doi:10.1088/0256-307X/33/8/080201

Chin. Phys. Lett.

2016, Vol. 33

Issue (08): 080201 DOI: 10.1088/0256-307X/33/8/080201

GENERAL

Matching Boundary Conditions for a Heterogeneous Atomic Chain

Xing-Ru Chen, Shu-Yu Liu, Shao-Qiang Tang^**

HEDPS, CAPT and LTCS, Department of Mechanics and Engineering Science, College of Engineering, Peking University, Beijing 100871

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Xing-Ru Chen, Shu-Yu Liu, Shao-Qiang Tang 2016 Chin. Phys. Lett. 33 080201

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Abstract We propose accurate boundary treatments for a heterogeneous atomic chain, in terms of matching boundary conditions (MBCs). The main challenge lies in reproducing the physical reflection across the boundary to a correct amount. With reflection coefficients we demonstrate that the accuracy is improved when more atoms are used under the boundary condition. The inclusion of an atom in the embedded sublattice B may considerably enhance the performance. Numerical testing illustrates the effectiveness of the proposed MBCs.

Received: 02 April 2016 Published: 31 August 2016

PACS:	02.70.Ns	(Molecular dynamics and particle methods)
	31.15.Qg
	68.35.Ja	(Surface and interface dynamics and vibrations)

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https://cpl.iphy.ac.cn/10.1088/0256-307X/33/8/080201 OR https://cpl.iphy.ac.cn/Y2016/V33/I08/080201

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	Xing-Ru Chen
	Shu-Yu Liu
	Shao-Qiang Tang

[1]	Liu W K, Karpov E and Park H S 2005 Nano Mechanics and Materials (New York: Willey)
[2]	Zhao L B et al 2008 Chin. Phys. Lett. 25 4342
[3]	Ahmad S A and Ramzan R 2007 Chin. Phys. Lett. 24 2631
[4]	Han W Z, Wu S D, Li S X and Zhang Z F 2008 Appl. Phys. Lett. 92 221909
[5]	Chen Q, Yang X Q, Wang Z H and Zhao X Y 2012 Chin. Phys. Lett. 29 014501
[6]	Levitas V I and Warren J M 2016 J. Mech. Phys. Solids 91 94
[7]	Conti S, Lenz M and Rumpf M 2016 J. Mech. Phys. Solids 89 272
[8]	Adelman S A and Doll J D 1974 J. Chem. Phys. 61 4242
[9]	Engquist B and Majda A 1979 Commun. Pure Appl. Math. 32 313
[10]	Li X T and E W 2006 Commun. Comput. Phys. 1 135
[11]	Li S F, Liu X H, Agrawal A and To A C 2006 Phys. Rev. B 74 045418
[12]	Tang S Q 2008 J. Comput. Phys. 227 4038
[13]	Wang X M and Tang S 2013 Int. J. Numer. Methods Engin. 93 1255
[14]	Tang S Q 2010 Adv. Appl. Math. Mech. 2 45
[15]	Tang S and Liu B 2015 Commun. Comput. Phys. 18 1445

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