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Comprehensive first-principles study of transition-metal substitution in the gamma phase of nickel-based superalloys
Chen, Weiliang1,2; Xing, Weiwei3; Ma, Hui2,4,5; Ding, Xueyong1; Chen, Xing-Qiu2; Li, Dianzhong2; Li, Yiyi2
Corresponding AuthorChen, Xing-Qiu(xingqiu.chen@imr.ac.cn)
2018-06-01
Source PublicationCALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY
ISSN0364-5916
Volume61Pages:41-49
AbstractIn 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.
KeywordNickel-based superalloys Fcc nickel Substitution enthalpy
Funding OrganizationNational Natural Science Foundation of China ; Science Challenging Project ; NSFC-Guangdong Joint Fund
DOI10.1016/j.calphad.2018.02.006
Indexed BySCI
Language英语
Funding ProjectNational Natural Science Foundation of China[51474202] ; Science Challenging Project[TZ2016004] ; NSFC-Guangdong Joint Fund[U1501501]
WOS Research AreaThermodynamics ; Chemistry ; Materials Science ; Metallurgy & Metallurgical Engineering
WOS SubjectThermodynamics ; Chemistry, Physical ; Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS IDWOS:000434001700004
PublisherPERGAMON-ELSEVIER SCIENCE LTD
Citation statistics
Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/128183
Collection中国科学院金属研究所
Corresponding AuthorChen, Xing-Qiu
Affiliation1.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
Recommended Citation
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.
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