Tensile properties of phase interfaces in Mg–Li alloy：A first principles study

doi:10.1088/1674-1056/22/12/126802

Abstract Employing density functional theory, we study the tensile and fracture processes of the phase interfaces in Mg–Li binary alloy. The simulation presents the strain–stress relationships, the ideal tensile strengths, and the fracture processes of three phase interfaces. The results show that the α/α and α/β interfaces have larger tensile strength than that of β/β interface. The fractures of both α/α and β/β interfaces are ductile fractures, while the α/β fractures abruptly._Further analyses show that the fracture of the α/β occurs at the interface.

Keywords: density functional theory interface fracture magnesium

Received: 24 December 2012
Revised: 23 May 2013
Accepted manuscript online:

PACS:	68.35.bd	(Metals and alloys)
	31.15.A-	(Ab initio calculations)
	03.65.-w	(Quantum mechanics)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 50874079, 51002102, and 61205179) and the Natural Science Foundation of Shanxi Province, China (Grant No. 2009021026).

Corresponding Authors: Zhang Cai-Li
E-mail: zcl2016@126.com

Cite this article:

Zhang Cai-Li (张彩丽), Han Pei-De (韩培德), Wang Xiao-Hong (王小宏), Zhang Zhu-Xia (张竹霞), Wang Li-Ping (王丽平), Xu Hui-Xia (许慧侠) Tensile properties of phase interfaces in Mg–Li alloy：A first principles study 2013 Chin. Phys. B 22 126802

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Tensile properties of phase interfaces in Mg–Li alloy：A first principles study

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