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AN AB INITIO INVESTIGATION OF THE EFFECT OF Co, Ru, W, Ta ON THE STABILITY AND ELECTRONIC PROPERTIES OF Ni-BASE SINGLE CRYSTAL SUPERALLOYS
Liu, J.1; Du, X.2; Li, J.1
Corresponding AuthorDu, X.(du511@163.com)
2020-10-01
Source PublicationDIGEST JOURNAL OF NANOMATERIALS AND BIOSTRUCTURES
ISSN1842-3582
Volume15Issue:4Pages:1215-1226
AbstractA first principles calculation method was used to investigate the site preference of Co, Ru, W, Ta at the gamma'/gamma interface in Ni-based single-crystal superalloys. The calculation results show that the addition of Co, Ru, W and Ta can decrease the total energy and the binding energy of gamma'/gamma interface, which may result in an improved microstructure stability of Ni-based single-crystal superalloys. Cr atom prefers to occupy a Ni site in gamma phase, while Ru, W and Ta atoms prefer to occupy Al sites in gamma' phase. It is found that the electronic bonding mechanism of gamma'/gamma interface with the doped alloying elements can be summarized as the combination of d-d hybridization between Co-3d, d-p hybridization among Ru-4d, W-5d, Ta-5d orbits located at Al4 site in gamma' phase and Al-3p orbits and the electron charge transfers from Cr, Ru, W and Ta to Ni sites. The enhanced chemical bondings between alloying atoms and their neighbor host atoms are considered to be the main strengthening mechanism of the alloying elements in gamma'/gamma interface of Ni-based single-crystal superalloys.
KeywordSite occupancy Ab initio calculations Ni-based single crystal superalloys Electronic structure
Funding OrganizationNational Natural Science Foundation of China ; Science and Technology Project of Deyang ; Shenyang Young and Middle-aged Science and Technology Innovation Talents Project in Liaoning Province, China
Indexed BySCI
Language英语
Funding ProjectNational Natural Science Foundation of China[51871221] ; Science and Technology Project of Deyang[2018CKJ001] ; Shenyang Young and Middle-aged Science and Technology Innovation Talents Project in Liaoning Province, China[RC200355]
WOS Research AreaScience & Technology - Other Topics ; Materials Science
WOS SubjectNanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS IDWOS:000608268000025
PublisherINST MATERIALS PHYSICS
Citation statistics
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/158988
Collection中国科学院金属研究所
Corresponding AuthorDu, X.
Affiliation1.Chinese Acad Sci, Inst Met Res, Shenyang 110016, Peoples R China
2.Shenyang Ligong Univ, Sch Mat Sci & Engn, Shenyang 110159, Peoples R China
Recommended Citation
GB/T 7714
Liu, J.,Du, X.,Li, J.. AN AB INITIO INVESTIGATION OF THE EFFECT OF Co, Ru, W, Ta ON THE STABILITY AND ELECTRONIC PROPERTIES OF Ni-BASE SINGLE CRYSTAL SUPERALLOYS[J]. DIGEST JOURNAL OF NANOMATERIALS AND BIOSTRUCTURES,2020,15(4):1215-1226.
APA Liu, J.,Du, X.,&Li, J..(2020).AN AB INITIO INVESTIGATION OF THE EFFECT OF Co, Ru, W, Ta ON THE STABILITY AND ELECTRONIC PROPERTIES OF Ni-BASE SINGLE CRYSTAL SUPERALLOYS.DIGEST JOURNAL OF NANOMATERIALS AND BIOSTRUCTURES,15(4),1215-1226.
MLA Liu, J.,et al."AN AB INITIO INVESTIGATION OF THE EFFECT OF Co, Ru, W, Ta ON THE STABILITY AND ELECTRONIC PROPERTIES OF Ni-BASE SINGLE CRYSTAL SUPERALLOYS".DIGEST JOURNAL OF NANOMATERIALS AND BIOSTRUCTURES 15.4(2020):1215-1226.
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