Mg13Al14和Mg17Al12中间合金的第一性原理研究

doi:10.11896/cldb.19010076

Abstract
Figure/Table
References
Related Citation (15)

Download:

Full Text ( PDF ) (3285KB)

Suppl. Info.
Export: BibTeX | EndNote (RIS)

Abstract In this paper, the crystal structure, electronic structure and mechanical properties of intermediate alloy Mg₁₃Al₁₄ and Mg₁₇Al₁₂ were studied by first-principles method. The results show that the primitive cell structure of Mg₁₃Al₁₄ has no thermodynamic stability, but its conventional cell structure is thermodynamically stable and its stability is higher than that of Mg₁₇Al₁₂; Mg₁₃Al₁₄ and Mg₁₇Al₁₂ both have strong metallic properties, Mg₁₇Al₁₂ has higher structural stability, Mg₁₃Al₁₄ has no mechanical stability; Mg₁₃Al₁₄ is ductile material, and Mg₁₇Al₁₂ is brittle material. In addition, the ability to resist shear deformation of Mg₁₃Al₁₄’s conventional cell structure is stronger than Mg₁₇Al₁₂; Mg₁₇Al₁₂ has higher rigidity and stronger resistance to plastic deformation than Mg₁₃Al₁₄; both Mg₁₃Al₁₄ and Mg₁₇Al₁₂ exhibit elastic anisotropy. It is suggested that the general mechanical properties of Mg₁₃Al₁₄’s conventional structure are better than that of Mg₁₇Al₁₂, but the thermodynamics of the primitive cell is unstable. Consequently, comparing with Mg₁₇Al₁₂, Mg₁₃Al₁₄ is not conducive to improving the thermal stability of Mg-Al alloy.

Key words： Mg-Al alloy first-principles electronic structure mechanical properties

Published: 28 October 2019

CLC number:

TG146

Fund:This work was financially supported by the Open Foundation of National Joint Engineering Research Center for Abrasion Control and Molding of Metal Materials (HKDNM201811), Xi’an Shiyou University Graduate Innovation and Practice Ability Training Project (YCS17211037), the Provincial Superiority Discipline of Materials Science and Engineering, Xi’an Shiyou University.

About author:: Yong Zhou, Ph.D., professor, master tutor, since September 1988, worked at Xi’an Shiyou University, mainly engaged in the research of petroleum engineering materials;Liang Sun received his Ph.D. degree in 2017 from Xi’an Jiaotong University in engineering, in the same year, he worked in the School of Materials Science and Engineering, Xi’an Shiyou University. His research interests are new materials preparation, materials strength prediction, and first-principles calculation.

	Service
	E-mail this article
	Add to my bookshelf
	Add to citation manager
	E-mail Alert
	RSS
	Articles by authors
	ZHOU Yong
	DANG Mohan
	SUN Liang
	ZHAI Wenyan
	DONG Hui
	GAO Qian
	ZHAO Fei
	PENG Jianhong

Cite this article:

ZHOU Yong,DANG Mohan,SUN Liang, et al. First-principles Study of Intermediate Alloy Mg₁₃Al₁₄ and Mg₁₇Al₁₂[J]. Materials Reports, 2019, 33(24): 4111-4116.

URL:

http://www.mater-rep.com/EN/10.11896/cldb.19010076 OR http://www.mater-rep.com/EN/Y2019/V33/I24/4111

Suzuki A, Saddock N D, Jones J W, et al. Acta Materialia, 2005, 53(9),2823.2 Mordike B L, Ebert T. Materials Science and Engineering:A, 2001, 302(1),37.3 Geng H R, Teng X Y, Wang Y, et al. Cast aluminum and magnesium alloy, Chemical Industry Press, China,2007(in Chinese).耿浩然, 滕新营, 王艳, 等. 铸造铝、镁合金, 化学工业出版社, 2007.4 Lou A A, Pekguleryuz M O.Journal of Materials Science, 1994, 29(20),5259.5 Luo A A. International Materials Reviews, 2004, 49(1),13.6 Xiao X L, Luo C P, Liu J W, et al. The Chinese Journal of Nonferrous Metals, 2003, 13(1),15 (in Chinese).肖晓玲, 罗承萍, 刘江文, 等. 中国有色金属学报, 2003, 13(1),15.7 Wang N, Yu W Y, Tang B Y, et al. Journal of Physics D: Applied Phy-sics, 2008, 41(19),195408.8 Kazuhisa T.Japanese Journal of Applied Physics, 1971, 10(10),1311.9 Zhuang H L, Chen M H, Emily A C.Physical Review Applied, 2016, 5(6),064021.10 Segall M D, Philip J D, Probert M J, et al.Journal of Physics: Condensed Matter, 2002, 14(11),2717.11 Hu J Q, Xie M, Chen J L, et al.Acta Physica Sinica, 2017, 66(5),270(in Chinese).胡洁琼, 谢明, 陈家林, 等. 物理学报, 2017, 66(5),270.12 Sahu B R. Materials Science and Engineering: B, 1997, 49(1),74.13 Zhang H, Shang S L, Wang Y, et al. Acta Materialia, 2010, 58(11),4012.14 Hu W C, Liu Y, Hu X W, et al.Philosophical Magazine, 2015, 95(15), 1626.15 Wang F, Sun S J, Yu B, et al. Transactions of Nonferrous Metals Society of China, 2016, 26(1),203.16 Huang Z W, Zhao Y H, Hou H, et al. Physica B: Condensed Matter, 2012, 407(7),1075.17 Zhou D W, Liu J S, Xu S H, et al. Physica B: Condensed Matter, 2010, 405(13),2863.18 Fan K M, Yang L, Sun Q Q, et al. Acta Physica Sinica, 2013, 62(11),116201(in Chinese).范开敏, 杨莉, 孙庆强, 等. 物理学报, 2013, 62(11), 116201.19 Parlinski K, Li Z Q, Kawazoe Y. Physical Review Letters, 1997, 78(21),4063.20 Sinko G V, Smirnov N A.Journal of Physics: Condensed Matter, 2002, 14(29),6989.21 Liu Y, Hu W C, Li D J, et al.Physica Scripta, 2013, 88(4), 045302.22 Liu Y, Hu W C, Li D J, et al.Physica B Condensed Matter, 2014, 432,33.23 Li L H, Wang W L, Hu L, et al.Intermetallics, 2014, 46,211.24 Wu Z J, Zhao E J, Xiang H P, et al.Physical Review B, 2007, 76(5),054115.25 Liu Y, Hu W C, Li D J, et al.Intermetallics, 2012, 31,257.26 Hu W C, Liu Y, Li D J, et al. Physica B: Condensed Matter, 2013, 427, 85.27 Pugh S F.The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science, 1954, 45(367),823.28 Frantsevich I N, Voronov F F, Bokuta S A. Elastic constants and elastic moduli of metals and insulators handbook, Naukova Dumka Publishing House, 1983.29 Mattesini M, Ahuja R, Johansson B. Physical Review B, 2003, 68(18),184108.30 Richardson R C D. Wear, 1967, 10(4),291.31 Wang J, Hou H, Zhao Y H, et al. Rare Metal Materials and Enginee-ring, 2018, 47(3), 846(in Chinese).王娟, 侯华, 赵宇宏, 等. 稀有金属材料与工程, 2018, 47(3), 846.32 Every A G.Physical Review B, 1980, 22(4), 1746.33 Newnham R E. Properties of materials: anisotropy, symmetry and structure, Oxford University Press, 2005.