Integrated modeling of molar volume of the sigma phase aided by first-principles calculations

doi:10.1016/j.jallcom.2019.03.366

IMR OpenIR

	Integrated modeling of molar volume of the sigma phase aided by first-principles calculations
	Liu, Wei 1; Lu, Xiao-Gang 1,2; Wang, Hao 2; Liu, Yi 1; Hu, Qing-Miao 3
通讯作者	Lu, Xiao-Gang(xglu@t.shu.edu.cn) ; Wang, Hao(haowang@i.shu.edu.cn)
	2019-06-30
发表期刊	JOURNAL OF ALLOYS AND COMPOUNDS
ISSN	0925-8388
卷号	791 页码:994-1004
摘要	The volume modeling of the sigma phase is an indispensable complement to the integrated computational material design of technologically important materials, such as high-alloy steels and Ni-based superalloys. The molar volume of the sigma phase is influenced by both the atomic mixing (the volume variation affected by this factor is caused by composition alteration rather than site occupation change) and atomic order (i.e. atomic constituent distribution or site occupancy preference on inequivalent sites of a crystal). In the present work, we developed a new integrated thermodynamic and molar volume model to consider physically both mixing and order factors. The integrated model was built within the compound energy formalism (CEF), enabling the thermodynamic calculations to determine equilibrium site occupancies for the subsequent volume calculations. The model parameters of the CEF were assigned by using the first-principles calculated energies and molar volumes of the complete sets of ordered configurations of the sigma phase, as well as the extrapolated molar volumes of the pure elements in the hypothetic sigma phase structure. Such extrapolation for pure elements is based on the experimental data from the literature and the first-principles calculations. We applied the integrated model to study the binary compounds, e.g. Cr-Co, Cr-Fe, Cr-Mn, Mo-Fe, Mo-Mn, Mo-Re, Re-Cr, Re-Fe, Re-Mn, Nb-Al, Ta-Al, V-Fe, V-Ni, and ternary compounds Cr-Fe-X (X= Co and Ni). The integrated thermodynamic and molar volume databases can predict successfully the molar volume of the binary and ternary sigma compounds. As most experimental volume data were measured at room temperature and atmospheric pressure, and the first-principles calculations were performed at 0 K, the present model parameters are valid at about room temperature and atmospheric pressure. (C) 2019 Elsevier B.V. All rights reserved.
关键词	sigma phase molar volume compound energy formalism (CEF) first-principles calculations integrated thermodynamic and molar volume model
资助者	National Science Foundation for Young Scientists of China ; High Performance Computing Center of Shanghai University, China
DOI	10.1016/j.jallcom.2019.03.366
收录类别	SCI
语种	英语
资助项目	National Science Foundation for Young Scientists of China[51801119] ; High Performance Computing Center of Shanghai University, China
WOS研究方向	Chemistry ; Materials Science ; Metallurgy & Metallurgical Engineering
WOS类目	Chemistry, Physical ; Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS记录号	WOS:000465282500113
出版者	ELSEVIER SCIENCE SA
引用统计	被引频次：6[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/132761
专题	中国科学院金属研究所
通讯作者	Lu, Xiao-Gang; Wang, Hao
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.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, Wei,Lu, Xiao-Gang,Wang, Hao,et al. Integrated modeling of molar volume of the sigma phase aided by first-principles calculations[J]. JOURNAL OF ALLOYS AND COMPOUNDS,2019,791:994-1004.
APA	Liu, Wei,Lu, Xiao-Gang,Wang, Hao,Liu, Yi,&Hu, Qing-Miao.(2019).Integrated modeling of molar volume of the sigma phase aided by first-principles calculations.JOURNAL OF ALLOYS AND COMPOUNDS,791,994-1004.
MLA	Liu, Wei,et al."Integrated modeling of molar volume of the sigma phase aided by first-principles calculations".JOURNAL OF ALLOYS AND COMPOUNDS 791(2019):994-1004.