First principle calculations of XAl3 (X= Sc,Ti, Fe, Ni,Y, Zr and Ta) compounds: elastic and thermodynamic properties

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	First principle calculations of XAl3 (X= Sc,Ti, Fe, Ni,Y, Zr and Ta) compounds: elastic and thermodynamic properties
	Du Xiaoming; Liu Fenggu; Li Jing; Wu Erdong; du511@163.com
	2015
发表期刊	OPTOELECTRONICS AND ADVANCED MATERIALS-RAPID COMMUNICATIONS
ISSN	1842-6573
卷号	9 期号:42496 页码:754-761
摘要	Elastic and thermodynamic properties of the XAl3 (X= Sc,Ti, Fe, Ni,Y, Zr and Ta) intermetallic compounds were investigated by means of first-principles calculations within the framework of density functional theory. The single-crystal elastic constants were calculated, showing that the XAl3 intermetallic compounds are mechanically stable structure. Then the bulk modulus B, Young's modulus E, shear modulus G and Poison's ratio vwere estimated for polycrystalline Al3X from the elastic constants by the Voigt-Reuss-Hill(VRH) approximation. The ductility of XAl3 intermetallic compounds was analyzed, and FeAl3 and ZrAl3 compounds are ductile. The elastic anisotropy was also further discussed in details. Finally, thermodynamic properties such as the Debye temperatures, the specific heat for the XAl3 intermetallic compounds were estimated from elastic properties.
部门归属	[du xiaoming ; liu fenggu] shenyang ligong univ, sch mat sci & engn, shenyang 110159, peoples r china ; [li jing ; wu erdong] chinese acad sci, inst met res, shenyang 110016, peoples r china
关键词	Trialuminide Intennetallic Compounds First-principles Calculations Elastic Properties Themodynamic Properties
资助者	program for Shenyang Ligong University Key Laboratory Opening Fund in advanced materials processing technology in Liaoning Province, China
收录类别	sci
语种	英语
WOS记录号	WOS:000357764900036
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/74853
专题	中国科学院金属研究所
通讯作者	du511@163.com
推荐引用方式 GB/T 7714	Du Xiaoming,Liu Fenggu,Li Jing,et al. First principle calculations of XAl3 (X= Sc,Ti, Fe, Ni,Y, Zr and Ta) compounds: elastic and thermodynamic properties[J]. OPTOELECTRONICS AND ADVANCED MATERIALS-RAPID COMMUNICATIONS,2015,9(42496):754-761.
APA	Du Xiaoming,Liu Fenggu,Li Jing,Wu Erdong,&du511@163.com.(2015).First principle calculations of XAl3 (X= Sc,Ti, Fe, Ni,Y, Zr and Ta) compounds: elastic and thermodynamic properties.OPTOELECTRONICS AND ADVANCED MATERIALS-RAPID COMMUNICATIONS,9(42496),754-761.
MLA	Du Xiaoming,et al."First principle calculations of XAl3 (X= Sc,Ti, Fe, Ni,Y, Zr and Ta) compounds: elastic and thermodynamic properties".OPTOELECTRONICS AND ADVANCED MATERIALS-RAPID COMMUNICATIONS 9.42496(2015):754-761.