The mechanical and thermodynamic properties of ZrAl2 under pressure from first-principles investigation

doi:10.1142/S0129183116500017

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	The mechanical and thermodynamic properties of ZrAl2 under pressure from first-principles investigation
	Wei, Ning 1; Wang, Xuefei 2; Zuo, Xuzhong 3
	2016
发表期刊	INTERNATIONAL JOURNAL OF MODERN PHYSICS C
摘要	The mechanical and thermodynamic properties of ZrAl2 alloy under high pressure are investigated by firrst-principles based on the density functional theory. Due to all the elastic constants of ZrAl2 alloy satisfy generalized stabilities criteria, ZrAl2 is mechanically stable under pressure up to 100 GPa. By analyzing the value of B/G and Poisson's ratio upsilon which are correlated with the ductility and brittleness of material, we found that ZrAl2 belongs to brittle material at pressure of 0-70 GPa and will change from brittleness to ductility at 70 GPa. Combining with high bulk modulus B and shear modulus G, the mechanical of properties will be improved under high pressure. Moreover, the thermodynamic properties, such as the Debye temperature Theta(D), heat capacity C-p and thermal expansion alpha, are discussed using the quasi-harmonic Debye model. We noted that the Debye temperature Theta(D) is mainly dependent on the pressure and the effect of temperature on the heat capacity C-p is more important than the applied pressure.
文章类型	Article
关键词	First-principles Elastic Properties Thermodynamic Properties Zral2 Alloy
WOS标题词	Science & Technology ; Technology ; Physical Sciences
DOI	10.1142/S0129183116500017
关键词[WOS]	METASTABLE PHASES ; CRYSTAL STRUCTURE ; SUPERCONDUCTIVITY ; PHONONS ; ALLOYS ; SYSTEM
收录类别	SCI
语种	英语
项目资助者	National Science Foundation of China(NSAF U1230202 ; National Science Foundation of China(NSAF U1230202 ; National Science Foundation of China(NSAF U1230202 ; National Science Foundation of China(NSAF U1230202 ; National Science Foundation of China(NSAF U1230202 ; National Science Foundation of China(NSAF U1230202 ; National Science Foundation of China(NSAF U1230202 ; National Science Foundation of China(NSAF U1230202 ; Hefei Center for Physical Science and Technology(2012FXZY004) ; Hefei Center for Physical Science and Technology(2012FXZY004) ; Hefei Center for Physical Science and Technology(2012FXZY004) ; Hefei Center for Physical Science and Technology(2012FXZY004) ; Hefei Center for Physical Science and Technology(2012FXZY004) ; Hefei Center for Physical Science and Technology(2012FXZY004) ; Hefei Center for Physical Science and Technology(2012FXZY004) ; Hefei Center for Physical Science and Technology(2012FXZY004) ; 11174284) ; 11174284) ; 11174284) ; 11174284) ; 11174284) ; 11174284) ; 11174284) ; 11174284)
WOS研究方向	Computer Science ; Physics
WOS类目	Computer Science, Interdisciplinary Applications ; Physics, Mathematical
WOS记录号	WOS:000371112100001
引用统计	被引频次：4[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.hfcas.ac.cn:8080/handle/334002/30608
专题	中科院固体物理研究所
作者单位	1.Anhui Sanlian Univ, Hefei 230601, Peoples R China 2.Chinese Acad Sci, Inst Solid State Phys, Hefei 230031, Peoples R China 3.Univ Sci & Technol China, Hefei 230026, Peoples R China
推荐引用方式 GB/T 7714	Wei, Ning,Wang, Xuefei,Zuo, Xuzhong. The mechanical and thermodynamic properties of ZrAl2 under pressure from first-principles investigation[J]. INTERNATIONAL JOURNAL OF MODERN PHYSICS C,2016,27(1):1-9.
APA	Wei, Ning,Wang, Xuefei,&Zuo, Xuzhong.(2016).The mechanical and thermodynamic properties of ZrAl2 under pressure from first-principles investigation.INTERNATIONAL JOURNAL OF MODERN PHYSICS C,27(1),1-9.
MLA	Wei, Ning,et al."The mechanical and thermodynamic properties of ZrAl2 under pressure from first-principles investigation".INTERNATIONAL JOURNAL OF MODERN PHYSICS C 27.1(2016):1-9.

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