Chin. Phys. B ›› 2013, Vol. 22 ›› Issue (12): 126802-126802.doi: 10.1088/1674-1056/22/12/126802

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇    下一篇

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

张彩丽a b, 韩培德a b, 王小宏a b, 张竹霞a b, 王丽平a b, 许慧侠a b   

  1. a College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan 030024, China;
    b Key Laboratory of Interface Science and Engineering in Advanced Materials (Taiyuan University of Technology), Ministry of Education, Taiyuan 030024, China
  • 收稿日期:2012-12-24 修回日期:2013-05-23 出版日期:2013-10-25 发布日期:2013-10-25
  • 基金资助:
    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).

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

Zhang Cai-Li (张彩丽)a b, Han Pei-De (韩培德)a b, Wang Xiao-Hong (王小宏)a b, Zhang Zhu-Xia (张竹霞)a b, Wang Li-Ping (王丽平)a b, Xu Hui-Xia (许慧侠)a b   

  1. a College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan 030024, China;
    b Key Laboratory of Interface Science and Engineering in Advanced Materials (Taiyuan University of Technology), Ministry of Education, Taiyuan 030024, China
  • Received:2012-12-24 Revised:2013-05-23 Online:2013-10-25 Published:2013-10-25
  • Contact: Zhang Cai-Li E-mail:zcl2016@126.com
  • Supported by:
    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).

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摘要： 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.

关键词: density functional theory, interface, fracture, magnesium

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.

Key words: density functional theory, interface, fracture, magnesium

中图分类号:  (Metals and alloys)

  • 68.35.bd
31.15.A- (Ab initio calculations) 03.65.-w (Quantum mechanics)