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	Mechanical, electronic and thermodynamic properties of hexagonal and orthorhombic U2Mo: A first-principle calculation
	Chen, Ke1; Tian, Xiaofeng1; Yu, You2; You, Zhenjiang4; Ge, Liangquan1; Chen, Changlun3
刊名	PROGRESS IN NUCLEAR ENERGY
	2017-08-01
卷号	99期号:无页码:110-118
关键词	U2mo Elastic Properties Phonon Dispersion Relations Stress-strain Relations Density Functional Theory
DOI	10.1016/j.pnucene.2017.05.012
文献子类	Article
英文摘要	First-principle investigations are presented based on density functional approach to calculate the elastic properties, stress-strain relations, phonon dispersion relations, electronic properties and thermodynamic properties of hexagonal and orthorhombic U2Mo. The calculated energies in the present work suggest that hexagonal structure is more stable than orthorhombic one. The obtained elastic constants and moduli show that both phases of U2Mo are ductile and elastically stable. Besides, the stress-strain relations and the corresponding theoretical tensile strengths of these two phases exhibit strong anisotropy in selected crystalline directions. The generated phonon dispersion curves without imaginary phonon mode imply these two compounds are dynamically stable. The analyzed results of the electrical properties demonstrate the electronic stability, and the hybridizations between the f-states of U and the d states of Mo can be noted from derived band structures and partial densities of states for these two structures. Gibbs free energy and other thermodynamics quantities are also obtained and discussed in this paper. (C) 2017 Elsevier Ltd. All rights reserved.
WOS关键词	TOTAL-ENERGY CALCULATIONS ; AUGMENTED-WAVE METHOD ; GROUND-STATE ; PHYSICAL-PROPERTIES ; MO ALLOYS ; BASIS-SET ; PHASE ; URANIUM ; MOLYBDENUM ; TRANSFORMATIONS
WOS研究方向	Nuclear Science & Technology
语种	英语
WOS记录号	WOS:000404310500013
资助机构	National Natural Science Foundation of China(11604029) ; National Natural Science Foundation of China(11604029) ; National Natural Science Foundation of China(11604029) ; National Natural Science Foundation of China(11604029) ; National Natural Science Foundation of China(11604029) ; National Natural Science Foundation of China(11604029) ; National Natural Science Foundation of China(11604029) ; National Natural Science Foundation of China(11604029) ; Open Research Fund of Computational Physics Key Laboratory of Sichuan Province, Yibin University(JSWL2014KF02) ; Open Research Fund of Computational Physics Key Laboratory of Sichuan Province, Yibin University(JSWL2014KF02) ; Open Research Fund of Computational Physics Key Laboratory of Sichuan Province, Yibin University(JSWL2014KF02) ; Open Research Fund of Computational Physics Key Laboratory of Sichuan Province, Yibin University(JSWL2014KF02) ; Open Research Fund of Computational Physics Key Laboratory of Sichuan Province, Yibin University(JSWL2014KF02) ; Open Research Fund of Computational Physics Key Laboratory of Sichuan Province, Yibin University(JSWL2014KF02) ; Open Research Fund of Computational Physics Key Laboratory of Sichuan Province, Yibin University(JSWL2014KF02) ; Open Research Fund of Computational Physics Key Laboratory of Sichuan Province, Yibin University(JSWL2014KF02) ; Project of Science and Technology Department of Sichuan Province(2015JY0167) ; Project of Science and Technology Department of Sichuan Province(2015JY0167) ; Project of Science and Technology Department of Sichuan Province(2015JY0167) ; Project of Science and Technology Department of Sichuan Province(2015JY0167) ; Project of Science and Technology Department of Sichuan Province(2015JY0167) ; Project of Science and Technology Department of Sichuan Province(2015JY0167) ; Project of Science and Technology Department of Sichuan Province(2015JY0167) ; Project of Science and Technology Department of Sichuan Province(2015JY0167) ; China Postdoctoral Science Foundation(2015M582767XB) ; China Postdoctoral Science Foundation(2015M582767XB) ; China Postdoctoral Science Foundation(2015M582767XB) ; China Postdoctoral Science Foundation(2015M582767XB) ; China Postdoctoral Science Foundation(2015M582767XB) ; China Postdoctoral Science Foundation(2015M582767XB) ; China Postdoctoral Science Foundation(2015M582767XB) ; China Postdoctoral Science Foundation(2015M582767XB) ; National Natural Science Foundation of China(11604029) ; National Natural Science Foundation of China(11604029) ; National Natural Science Foundation of China(11604029) ; National Natural Science Foundation of China(11604029) ; National Natural Science Foundation of China(11604029) ; National Natural Science Foundation of China(11604029) ; National Natural Science Foundation of China(11604029) ; National Natural Science Foundation of China(11604029) ; Open Research Fund of Computational Physics Key Laboratory of Sichuan Province, Yibin University(JSWL2014KF02) ; Open Research Fund of Computational Physics Key Laboratory of Sichuan Province, Yibin University(JSWL2014KF02) ; Open Research Fund of Computational Physics Key Laboratory of Sichuan Province, Yibin University(JSWL2014KF02) ; Open Research Fund of Computational Physics Key Laboratory of Sichuan Province, Yibin University(JSWL2014KF02) ; Open Research Fund of Computational Physics Key Laboratory of Sichuan Province, Yibin University(JSWL2014KF02) ; Open Research Fund of Computational Physics Key Laboratory of Sichuan Province, Yibin University(JSWL2014KF02) ; Open Research Fund of Computational Physics Key Laboratory of Sichuan Province, Yibin University(JSWL2014KF02) ; Open Research Fund of Computational Physics Key Laboratory of Sichuan Province, Yibin University(JSWL2014KF02) ; Project of Science and Technology Department of Sichuan Province(2015JY0167) ; Project of Science and Technology Department of Sichuan Province(2015JY0167) ; Project of Science and Technology Department of Sichuan Province(2015JY0167) ; Project of Science and Technology Department of Sichuan Province(2015JY0167) ; Project of Science and Technology Department of Sichuan Province(2015JY0167) ; Project of Science and Technology Department of Sichuan Province(2015JY0167) ; Project of Science and Technology Department of Sichuan Province(2015JY0167) ; Project of Science and Technology Department of Sichuan Province(2015JY0167) ; China Postdoctoral Science Foundation(2015M582767XB) ; China Postdoctoral Science Foundation(2015M582767XB) ; China Postdoctoral Science Foundation(2015M582767XB) ; China Postdoctoral Science Foundation(2015M582767XB) ; China Postdoctoral Science Foundation(2015M582767XB) ; China Postdoctoral Science Foundation(2015M582767XB) ; China Postdoctoral Science Foundation(2015M582767XB) ; China Postdoctoral Science Foundation(2015M582767XB)
内容类型	期刊论文
源URL	[http://ir.hfcas.ac.cn:8080/handle/334002/32010]
专题	合肥物质科学研究院_中科院等离子体物理研究所
作者单位	1.Chengdu Univ Technol, Coll Nucl Technol & Automat Engn, Chengdu 610059, Peoples R China 2.Chengdu Univ Informat Technol, Coll Optoelect Technol, Chengdu 610225, Peoples R China 3.Chinese Acad Sci, Inst Plasma Phys, Key Lab New Thin Film Solar Cells, Hefei 230031, Peoples R China 4.Univ Adelaide, Australian Sch Petr, Adelaide, SA 5005, Australia
推荐引用方式 GB/T 7714	Chen, Ke,Tian, Xiaofeng,Yu, You,et al. Mechanical, electronic and thermodynamic properties of hexagonal and orthorhombic U2Mo: A first-principle calculation[J]. PROGRESS IN NUCLEAR ENERGY,2017,99(无):110-118.
APA	Chen, Ke,Tian, Xiaofeng,Yu, You,You, Zhenjiang,Ge, Liangquan,&Chen, Changlun.(2017).Mechanical, electronic and thermodynamic properties of hexagonal and orthorhombic U2Mo: A first-principle calculation.PROGRESS IN NUCLEAR ENERGY,99(无),110-118.
MLA	Chen, Ke,et al."Mechanical, electronic and thermodynamic properties of hexagonal and orthorhombic U2Mo: A first-principle calculation".PROGRESS IN NUCLEAR ENERGY 99.无(2017):110-118.

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