AN AB INITIO INVESTIGATION OF THE EFFECT OF Co, Ru, W, Ta ON THE STABILITY AND ELECTRONIC PROPERTIES OF Ni-BASE SINGLE CRYSTAL SUPERALLOYS

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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
刊名	DIGEST JOURNAL OF NANOMATERIALS AND BIOSTRUCTURES
	2020-10-01
卷号	15 期号:4 页码:1215-1226
关键词	Site occupancy Ab initio calculations Ni-based single crystal superalloys Electronic structure
ISSN号	1842-3582
通讯作者	Du, X.(du511@163.com)
英文摘要	A 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.
资助项目	National 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研究方向	Science & Technology - Other Topics ; Materials Science
语种	英语
出版者	INST MATERIALS PHYSICS
WOS记录号	WOS:000608268000025
资助机构	National 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
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/158987]
专题	金属研究所_中国科学院金属研究所
通讯作者	Du, X.
作者单位	1.Chinese Acad Sci, Inst Met Res, Shenyang 110016, Peoples R China 2.Shenyang Ligong Univ, Sch Mat Sci & Engn, Shenyang 110159, Peoples R China
推荐引用方式 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.