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
通讯作者	Du, X.(du511@163.com)
	2020-10-01
发表期刊	DIGEST JOURNAL OF NANOMATERIALS AND BIOSTRUCTURES
ISSN	1842-3582
卷号	15 期号:4 页码:1215-1226
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.
关键词	Site occupancy Ab initio calculations Ni-based single crystal superalloys Electronic structure
资助者	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
收录类别	SCI
语种	英语
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
WOS类目	Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS记录号	WOS:000608268000025
出版者	INST MATERIALS PHYSICS
引用统计	被引频次：1[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/321006/158988
专题	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.