Influence of atomic mixing and atomic order on molar volume of the binary sigma phase

doi:10.1016/j.intermet.2018.04.008

CORC > 金属研究所 > 中国科学院金属研究所

	Influence of atomic mixing and atomic order on molar volume of the binary sigma phase
	Liu, W ; Lu, XG ; Boulet, P 2; Record, MC ; Wang, H 1; Hu, QM
刊名	INTERMETALLICS
	2018-07-01
卷号	98 页码:95-105
关键词	Sigma phase Molar volume Atomic order Order degree Atomic mixing EMTO-CPA
ISSN号	0966-9795
DOI	10.1016/j.intermet.2018.04.008
英文摘要	The present work systematically clarifies the influence of the atomic mixing and the atomic order (i.e. atomic constituent distribution or site occupancy preference on inequivalent sites of a crystal) on the molar volume of the binary sigma phase. We calculated the molar volumes of 21 binary sigma compounds with different atomic order by using EMTO-CPA (Exact Muffin-Tin Orbitals - Coherent Potential Approximation) method. The calculation results follow a similar trend as the experimental data. Moreover, the calculated molar volumes with respect to the composition of the sigma phase in disordered states show that the sigma compounds do not comply with the linear volume-composition relationship. This is due to the influence of the atomic mixing and the deviation can be either negative or positive depending on the tendency of electron loss or gain of the two constituent elements. Additionally, we compared the molar volume difference (Delta Vm = V-disorder-V-order) between the hypothetically disordered and ordered states of the binary sigma compounds. The results indicate that the effect of the atomic order on the molar volume of the sigma phase depends on the size difference and the electron configurations of the two constituent elements.
学科主题	Chemistry, Physical ; Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
语种	英语
WOS记录号	WOS:000435053700012
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/80126]
专题	金属研究所_中国科学院金属研究所
作者单位	1.Shanghai Univ, Mat Genome Inst, Shanghai 200444, Peoples R China 2.Shanghai Univ, Sch Mat Sci & Engn, Shanghai 200444, Peoples R China 3.Aix Marseille Univ, CNRS, MADIREL, Marseille, France 4.Aix Marseille Univ, Univ Toulon, CNRS, IM2NP, Marseille, France 5.Chinese Acad Sci, Inst Met Res, Titanium Alloy Lab, Shenyang 110016, Liaoning, Peoples R China
推荐引用方式 GB/T 7714	Liu, W,Lu, XG,Boulet, P,et al. Influence of atomic mixing and atomic order on molar volume of the binary sigma phase[J]. INTERMETALLICS,2018,98:95-105.
APA	Liu, W,Lu, XG,Boulet, P,Record, MC,Wang, H,&Hu, QM.(2018).Influence of atomic mixing and atomic order on molar volume of the binary sigma phase.INTERMETALLICS,98,95-105.
MLA	Liu, W,et al."Influence of atomic mixing and atomic order on molar volume of the binary sigma phase".INTERMETALLICS 98(2018):95-105.