First-principles study of ground-state properties of U2Mo

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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
发表期刊	Physical Chemistry Chemical Physics
ISSN	1463-9076
卷号	16 期号:48 页码:26974-26982
摘要	By 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.
部门归属	[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
关键词	Brillouin-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
语种	英语
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/73426
专题	中国科学院金属研究所
推荐引用方式 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.