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

文献类型：期刊论文

作者Wei, Ning1; Wang, Xuefei2; Zuo, Xuzhong3
刊名INTERNATIONAL JOURNAL OF MODERN PHYSICS C
出版日期2016
卷号27期号:1页码:1-9
关键词First-principles Elastic Properties Thermodynamic Properties Zral2 Alloy
DOI10.1142/S0129183116500017
文献子类Article
英文摘要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.
WOS关键词METASTABLE PHASES ; CRYSTAL STRUCTURE ; SUPERCONDUCTIVITY ; PHONONS ; ALLOYS ; SYSTEM
WOS研究方向Computer Science ; Physics
语种英语
WOS记录号WOS:000371112100001
资助机构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) ; 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)
源URL[http://ir.hfcas.ac.cn:8080/handle/334002/30608]  
专题合肥物质科学研究院_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.

入库方式： OAI收割

来源：合肥物质科学研究院

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