Atomic-scale calculation of energies of Cu (001) twist boundaries

doi:10.1088/1009-1963/14/5/028

Abstract

Abstract Unrelaxed energies for Cu (001) twist grain boundaries (GBs) have been calculated using Modified Analytical Embedded Atom Method (MAEAM). The results show that, except zero energy at 0° (perfect crystal), a small cusp exists at the twist angle of 36.87° corresponding to $\varSigma=5$, which agrees with experimental results. For other misorientations, the GB energies keep almost constant even for a twist angle as small as 1.94°. Homogeneous expansion and that perpendicular to the GB plane result in obvious decrease of energy, especially the latter.

Keywords: grain boundary energy atomic-scale calculation MAEAM expansion

Received: 05 August 2004
Revised: 03 November 2004
Accepted manuscript online:

PACS:	6185
	6848
	7115
	7115M

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 50271038).

Cite this article:

Zhang Jian-Min (张建民), Wei Xiu-Mei (魏秀梅), Xin Hong (辛红), Xu Ke-Wei (徐可为) Atomic-scale calculation of energies of Cu (001) twist boundaries 2005 Chinese Physics 14 1015

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