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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
Source PublicationOPTOELECTRONICS AND ADVANCED MATERIALS-RAPID COMMUNICATIONS
ISSN1842-6573
Volume9Issue:42496Pages:754-761
AbstractElastic 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.
description.department[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
KeywordTrialuminide Intennetallic Compounds First-principles Calculations Elastic Properties Themodynamic Properties
Funding Organizationprogram for Shenyang Ligong University Key Laboratory Opening Fund in advanced materials processing technology in Liaoning Province, China
Indexed Bysci
Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/74853
Collection中国科学院金属研究所
Corresponding Authordu511@163.com
Recommended Citation
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.
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