Comprehensive first-principles study of transition-metal substitution in the gamma phase of nickel-based superalloys

doi:10.1016/j.calphad.2018.02.006

IMR OpenIR

	Comprehensive first-principles study of transition-metal substitution in the gamma phase of nickel-based superalloys
	Chen, Weiliang 1,2; Xing, Weiwei 3; Ma, Hui 2,4,5; Ding, Xueyong 1; Chen, Xing-Qiu 2; Li, Dianzhong 2; Li, Yiyi 2
通讯作者	Chen, Xing-Qiu(xingqiu.chen@imr.ac.cn)
	2018-06-01
发表期刊	CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY
ISSN	0364-5916
卷号	61 页码:41-49
摘要	In order to elucidate the role of various M-alloying additions in the fcc-type gamma phase of nickel-based superalloys, we have performed a comprehensive and systematical computation on all 3d-, 4d- and 5d-M alloying additions substituting in the Ni lattice using the same standard of the first-principles calculations within the framework of the density functional theory. The results show that the substitution enthalpies of Sc, Ti, V, Mn, Fe, Co, Zn, Zr, Nb, Hf, Ta, and Pt are negative, while the others elements have positive substitution enthalpies. To further explore the contributions of various factors to the substitution enthalpy, we have attempted to divide the substitution enthalpy into two parts. The first one is the mechanical deformation energy caused by the atomic volume change because of the M-alloying additions substituting in fcc Ni and the other one is the chemical and magnetic energy through electronic hybridizations and local magnetic interactions. It is found that the substitution enthalpy is a consequence of the balancing of these two contributions. Furthermore, we have attempted to correlate their mechanical deformation energies with metallic atomic radii of substitutional M-alloying addition with respect to Ni, and the chemical and magnetic energies with transferred charges between M-alloying addition and Ni, which are indeed associated with the so-called electronegativity difference.
关键词	Nickel-based superalloys Fcc nickel Substitution enthalpy
资助者	National Natural Science Foundation of China ; Science Challenging Project ; NSFC-Guangdong Joint Fund
DOI	10.1016/j.calphad.2018.02.006
收录类别	SCI
语种	英语
资助项目	National Natural Science Foundation of China[51474202] ; Science Challenging Project[TZ2016004] ; NSFC-Guangdong Joint Fund[U1501501]
WOS研究方向	Thermodynamics ; Chemistry ; Materials Science ; Metallurgy & Metallurgical Engineering
WOS类目	Thermodynamics ; Chemistry, Physical ; Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS记录号	WOS:000434001700004
出版者	PERGAMON-ELSEVIER SCIENCE LTD
引用统计	被引频次：9[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/321006/128183
专题	中国科学院金属研究所
通讯作者	Chen, Xing-Qiu
作者单位	1.Northeastern Univ, Sch Met, Shenyang 110819, Liaoning, Peoples R China 2.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China 3.Chinese Acad Sci, Inst Met Res, Shenyang 110016, Liaoning, Peoples R China 4.Chinese Acad Sci, Inst Met Res, Environm Corros Ctr, Shenyang 110016, Liaoning, Peoples R China 5.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Liaoning, Peoples R China
推荐引用方式 GB/T 7714	Chen, Weiliang,Xing, Weiwei,Ma, Hui,et al. Comprehensive first-principles study of transition-metal substitution in the gamma phase of nickel-based superalloys[J]. CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY,2018,61:41-49.
APA	Chen, Weiliang.,Xing, Weiwei.,Ma, Hui.,Ding, Xueyong.,Chen, Xing-Qiu.,...&Li, Yiyi.(2018).Comprehensive first-principles study of transition-metal substitution in the gamma phase of nickel-based superalloys.CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY,61,41-49.
MLA	Chen, Weiliang,et al."Comprehensive first-principles study of transition-metal substitution in the gamma phase of nickel-based superalloys".CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY 61(2018):41-49.