Theoretical study on site preference of Mn in B-containing Ni3Al alloys and elastic properties

doi:10.1016/j.mtcomm.2022.104816

IMR OpenIR

	Theoretical study on site preference of Mn in B-containing Ni3Al alloys and elastic properties
	Liu, Lili 1; Liu, Yajuan 1; Gao, Tianfu 1; Li, Chunmei 1; Hou, Jieshan 2; Huang, Renzhong 1
通讯作者	Huang, Renzhong(rzhuang09@163.com)
	2022-12-01
发表期刊	MATERIALS TODAY COMMUNICATIONS
卷号	33 页码:9
摘要	gamma '-Ni3Al is the key strengthening element of nickel-based superalloys. Adding alloying elements can improve elastic properties of Ni3Al. Therefore, investigating the occupancy behavior of alloying elements in Ni3Al is very important to unravel their influence on the elastic properties of Ni3Al. In this work, the first-principles plane wave pseudopotential method combined with Wagner-Schottky model is used to explore the occupancy behavior of Mn in B-doped gamma '- Ni3Al. It is shown that B always occupies the octahedral interstices of Ni3Al regardless of alloy composition and temperature. At 0 K, Mn has no obvious occupancy tendency in pure and B-doped Ni3Al. With the increase of temperature, the tendency of Mn occupying the Al sites increases in stoichiometric and Al -rich alloys while it decreases in Ni-rich alloys. B doping can suppress the occupancy reversal of Mn in Ni3Al induced by temperature. The analysis of elastic properties reveals that the ductility of alloys can be improved by B or/and Mn co-doping. In particular, synergistic alloying of B and Mn can evidently enhance the ductility of Ni3Al alloys. Such synergistic effect demonstrates promising potential applications of Ni-based superalloys in extreme mechanical environments by adjusting alloy composition and alloying elements.
关键词	Ni3Al alloys First-principles Site preference Elastic properties
资助者	National Natural Science Foundation of China ; Basic Scientific Study Project of Education Department of Liaoning Province
DOI	10.1016/j.mtcomm.2022.104816
收录类别	SCI
语种	英语
资助项目	National Natural Science Foundation of China ; Basic Scientific Study Project of Education Department of Liaoning Province ; [12174269]
WOS研究方向	Materials Science
WOS类目	Materials Science, Multidisciplinary
WOS记录号	WOS:000890648500003
出版者	ELSEVIER
引用统计	被引频次：4[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/321006/176156
专题	中国科学院金属研究所
通讯作者	Huang, Renzhong
作者单位	1.Shenyang Normal Univ, Coll Phys Sci & Technol, Shenyang 110034, Peoples R China 2.Chinese Acad Sci, Inst Met Res, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Liu, Lili,Liu, Yajuan,Gao, Tianfu,et al. Theoretical study on site preference of Mn in B-containing Ni3Al alloys and elastic properties[J]. MATERIALS TODAY COMMUNICATIONS,2022,33:9.
APA	Liu, Lili,Liu, Yajuan,Gao, Tianfu,Li, Chunmei,Hou, Jieshan,&Huang, Renzhong.(2022).Theoretical study on site preference of Mn in B-containing Ni3Al alloys and elastic properties.MATERIALS TODAY COMMUNICATIONS,33,9.
MLA	Liu, Lili,et al."Theoretical study on site preference of Mn in B-containing Ni3Al alloys and elastic properties".MATERIALS TODAY COMMUNICATIONS 33(2022):9.