[1]赵沙斐,潘荣凯,周思晨.Al4Ce和Al2CeZn2相弹性性能的第一性原理研究[J].郑州大学学报(工学版),2014,35(02):104-107.[doi:10.3969/i.issn.1671 -6833.2014.02.024]
　ZHAO Shafei,PAN Rongkai,ZHOU Sichen,et al.An Initio Study of Elastic Properties of Al4Ce and Al2CeZn2 Phases[J].Journal of Zhengzhou University (Engineering Science),2014,35(02):104-107.[doi:10.3969/i.issn.1671 -6833.2014.02.024]
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Al4Ce和Al2CeZn2相弹性性能的第一性原理研究()
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《郑州大学学报(工学版)》[ISSN:1671-6833/CN:41-1339/T]

卷:
35卷
期数:
2014年02期
页码:
104-107
栏目:
出版日期:
2014-04-30

文章信息/Info

Title:
An Initio Study of Elastic Properties of Al4Ce and Al2CeZn2 Phases
作者:
赵沙斐; 潘荣凯; 周思晨
Author(s):
ZHAO Shafei;  PAN Rongkai;  ZHOU Sichen; etc;
School of Chemistry and Chemical Engineering , Guangxi University, Nanning 530004, China
Keywords:
Al2CeZn2;  Al4Ce;  structural stability;  elastie property;  electronie strueture
DOI:
10.3969/i.issn.1671 -6833.2014.02.024
文献标志码:
A
Abstract:
Elastie properties of Al4Ce and Al2CeZn2 phases have been studied within density funetional theoryframework. With substitution of Zn for part Al, the laltice constant a of Al2CeZn2 is reduced while e is in.ereased. Al, CeZn, is thermodynamieally more stable due to the lower formation enthalpy. With the exeeplionof Ces, Cij of Al2CeZn2 is smaller than one of Al4Ce. Due to the lower bulk and shear moduli, Al2CeZn2 hasthe lower resistanee to volume change under applied pressure and the smaller resistanee to shear defomation a.gainst external forees. Al2CeZn2 is more ductile than Al4Ce although both two phases behave as brite materi.als. Furhermore , the elastie anisotropy of Al,CeZn, is smaller than that of Al,Ce. Also, the Debye tempera-ture has been ealeulated. The eleetronie struelures are fiurther investigated to uneover the underlying mecha.nism for elastie properties of Al2CeZn2 and Al4Ce.
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