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First-principles study of ground-state properties of U2Mo
X. Wang; X. Y. Cheng; Y. T. Zhang; R. H. Li; W. W. Xing; P. C. Zhang; X. Q. Chen
2014
Source PublicationPhysical Chemistry Chemical Physics
ISSN1463-9076
Volume16Issue:48Pages:26974-26982
AbstractBy means of first-principles calculations, we have systematically investigated the structural, elastic, vibrational, thermal and electronic properties of the ground-state phase for the intermetallic compound U2Mo. Our results reveal that the previously synthesized I4/mmm structure of U2Mo is a metastable phase and unstable, neither thermodynamically nor vibrationally at the ground state. In combination with the evolutionary structural searches, our first-principles calculations suggest a new ground-state Pmmn phase, which has been confirmed theoretically to be stable, both thermodynamically and vibrationally. Moreover, through the DFT + D technique we have discussed the influence of van der Waals interactions on the structural, elastic and vibrational properties, revealing a weak effect in pure U and Mo solids and U2Mo alloy. The analysis of the electronic band structures evidences its electronic stabilities with the appearance of a deep valley in the density of states at the Fermi level. Moreover, we have investigated further the temperature-dependent structural, thermal expansion and elastic properties of our proposed Pmmn ground-state phase. These results are expected to stimulate further experimental investigations of the ground-state phase of U2Mo.
description.department[wang, xin ; zhang, yuting ; zhang, pengcheng] sci & technol surface phys & chem lab, mianyang, sichuan, peoples r china. [wang, xin ; cheng, xiyue ; li, ronghan ; xing, weiwei ; chen, xing-qiu] acad sinica, inst met res, shenyang natl lab mat sci, shenyang 110015, liaoning, peoples r china. ; zhang, pc (reprint author), sci & technol surface phys & chem lab, mianyang, sichuan, peoples r china. ; zpc113@sohu.com ; xingqiu.chen@imr.ac.cn
KeywordBrillouin-zone Integrations Total-energy Calculations Augmented-wave Method Electron-correlation Elastic-constants Fission-products Metallic Fuel Mo Alloys Basis-set Uranium
URL查看原文
Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/73426
Collection中国科学院金属研究所
Recommended Citation
GB/T 7714
X. Wang,X. Y. Cheng,Y. T. Zhang,et al. First-principles study of ground-state properties of U2Mo[J]. Physical Chemistry Chemical Physics,2014,16(48):26974-26982.
APA X. Wang.,X. Y. Cheng.,Y. T. Zhang.,R. H. Li.,W. W. Xing.,...&X. Q. Chen.(2014).First-principles study of ground-state properties of U2Mo.Physical Chemistry Chemical Physics,16(48),26974-26982.
MLA X. Wang,et al."First-principles study of ground-state properties of U2Mo".Physical Chemistry Chemical Physics 16.48(2014):26974-26982.
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