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Chin. Phys. B, 2013, Vol. 22(12): 126802    DOI: 10.1088/1674-1056/22/12/126802
CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES Prev   Next  

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
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
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

[1] Zhang C L, Han P D, Yan X, Wang C, Xia L Q and Xu B S 2009 J. Phys. D: Appl. Phys. 42 125403
[2] Pollock T M 2010 Science 328 986
[3] Yu B H and Chen D 2011 Chin. Phys. B 20 030508
[4] Hou Z Y, Liu R S, Tian Z A and Wang J G 2011 Chin. Phys. B 20 066102
[5] Amberger D, Eisenlohr P and Göken M 2012 Acta Mater. 60 2277
[6] Zhang C L, Han P D, Zhang Z X, Dong M H, Zhang L L, Gu X Y, Yang Y Q and Xu B S 2012 Mol. Simul. 38 200
[7] Kim W J and Park I B 2013 Scr. Mater. 68 179
[8] Meng X R, Wu R Z, Zhang M L, Wu L B and Cui C L 2009 J. Alloys Compd. 486 722
[9] Kral M V, Muddle B C and Nie J F 2007 Mat. Sci. Eng. A 460–461 227
[10] Yang C W, Lui T S, Chen L H and Hung H E 2009 Scr. Mater. 61 1141
[11] Khalaf Al-zyadi J M, Gao G Y and Yao K L 2013 Thin Solid Films 531 266
[12] Xiong K, Wang W, Zhernokletov D M, Santosh K C, Longo R C, Wallace R M and Cho K 2013 Appl. Phys. Lett. 102 022901
[13] Sun L P, Irving D L, Zikry M A and Brenner D W 2009 Acta Mater. 57 3522
[14] Chen M and Wang C Y 2010 Phys. Lett. A 374 3238
[15] LiuY L, ZhangY, Hong R J and Lu G H 2009 Chin. Phys. B 18 1923
[16] Clark S J, Segall M D, Pickard C J, Hasnip P J, Probert M J, Refson K and Payne M C2005 Z. Kristallogr. 220 567
[17] Ceperley D M and Alder B J 1980 Phys. Rev. Lett. 45 566
[18] Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J and Fiolhais C 1992 Phys. Rev. B 46 6671
[19] Walker G B and Marozio M 1959 Acta Metall. 7 769
[20] Olinger B and Shaner J W 1983 Science 219 1071
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