Theoretical investigations on the U2Mo3Si4 compound from first-principles calculations

doi:10.1016/j.pnucene.2019.103121

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	Theoretical investigations on the U2Mo3Si4 compound from first-principles calculations
	Song, Jiexi; Guo, Yaolin; Bu, Moran; Liu, Zhen; Shi, Diwei; Huang, Qing; Du, Shiyu
刊名	PROGRESS IN NUCLEAR ENERGY
	2020
卷号	118
关键词	INITIO MOLECULAR-DYNAMICS STRUCTURAL STABILITY ELECTRONIC-STRUCTURE THERMODYNAMIC PROPERTIES PHASE-EQUILIBRIA U3SI2 FUEL TRANSITION SILICIDES
DOI	10.1016/j.pnucene.2019.103121
英文摘要	With U3Si2 being regarded as a prominent candidate fuel for LWR accident tolerant fuel, the importance on the ternary system such as the U-Mo-Si compounds also arises. However, the properties of the U-Mo-Si ternary system have barely been mentioned by theoretical study up to now. Here a systematic first-principles study for U2Mo3Si4 has been investigated on its structural, electronic, elastic, thermodynamic properties and defect energetics via the density functional theory. The conclusion shows that the U2Mo3Si4 compound is metallic and ductile. The calculated phonon dispersion curve indicates that U2Mo3Si4 is dynamically stable. In addition, the internal energy (E), Helmholtz free energy (F), entropy (S) and heat capacity (C-v) are also calculated. The formation energies of different vacancies are obtained. The theoretical investigation in this paper may help with coming up with new thoughts for the design of ternary uranium fuels.
学科主题	Nuclear Science & Technology
内容类型	期刊论文
源URL	[http://ir.nimte.ac.cn/handle/174433/20265]
专题	2020专题
作者单位	Du, SY (corresponding author), Chinese Acad Sci, Ningbo Inst Mat Technol & Engn, Engn Lab Adv Energy Mat, Ningbo 315201, Zhejiang, Peoples R China.
推荐引用方式 GB/T 7714	Song, Jiexi,Guo, Yaolin,Bu, Moran,et al. Theoretical investigations on the U2Mo3Si4 compound from first-principles calculations[J]. PROGRESS IN NUCLEAR ENERGY,2020,118.
APA	Song, Jiexi.,Guo, Yaolin.,Bu, Moran.,Liu, Zhen.,Shi, Diwei.,...&Du, Shiyu.(2020).Theoretical investigations on the U2Mo3Si4 compound from first-principles calculations.PROGRESS IN NUCLEAR ENERGY,118.
MLA	Song, Jiexi,et al."Theoretical investigations on the U2Mo3Si4 compound from first-principles calculations".PROGRESS IN NUCLEAR ENERGY 118(2020).