Defective structures in FeCrAl alloys from first principles calculations

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	Defective structures in FeCrAl alloys from first principles calculations
	Shi, Diwei ; Song, Jiexi ; Liu, Zhen ; Li, Hanchao ; Bu, Moran ; Li, Yifan ; Zhang, Biao ; Chen, Xinyu ; Yan, Tao ; Qin, Yanqing
刊名	JAPANESE JOURNAL OF APPLIED PHYSICS
	2020
卷号	59 期号:4
关键词	DEGREES-C EMBRITTLEMENT FE-CR DISPLACEMENT CASCADES HIGH-TEMPERATURE SIMULATIONS OXIDATION SELECTION STEELS STEAM AL
英文摘要	The FeCrAl alloy system is well known as a potential candidate material for the accident tolerant fuel (ATF) cladding in the nuclear power industry owing to its high oxidation resistance under irradiation and high-temperature environment. The mechanical properties of FeCrAl alloys with various defects degrade under irradiation condition. In the present work, the structures of FeCrAl alloys with 10 similar to 15Cr wt% and 5 similar to 6Al wt% were simulated from the first principles calculations. Mechanical properties were predicted for FeCrAl alloys with different defects and components. Calculated results showed that doping Cr into alloys may improve its mechanical properties. On the other hand, Al was predicted to downgrade the mechanical properties by replacing the Fe atom. The mechanical anisotropies of FeCrAl were researched through Zener's index and 3D Young's modulus sketches. Additionally, the investigation on electronic characteristics indicated that an attenuated Fe-Fe interaction and strengthened Fe-Al interactions occur with the addition of Al.
学科主题	Physics
内容类型	期刊论文
源URL	[http://ir.nimte.ac.cn/handle/174433/19827]
专题	2020专题
作者单位	1.Du, SY (corresponding author), Harbin Engn Univ, Coll Mat Sci & Chem Engn, Harbin 150001, Heilongjiang, Peoples R China. 2.Guo, YL 3.Du, SY (corresponding author), Chinese Acad Sci, Ningbo Inst Mat Technol & Engn, Engn Lab Adv Energy Mat, Ningbo 315201, Zhejiang, Peoples R China.
推荐引用方式 GB/T 7714	Shi, Diwei,Song, Jiexi,Liu, Zhen,et al. Defective structures in FeCrAl alloys from first principles calculations[J]. JAPANESE JOURNAL OF APPLIED PHYSICS,2020,59(4).
APA	Shi, Diwei.,Song, Jiexi.,Liu, Zhen.,Li, Hanchao.,Bu, Moran.,...&Du, Shiyu.(2020).Defective structures in FeCrAl alloys from first principles calculations.JAPANESE JOURNAL OF APPLIED PHYSICS,59(4).
MLA	Shi, Diwei,et al."Defective structures in FeCrAl alloys from first principles calculations".JAPANESE JOURNAL OF APPLIED PHYSICS 59.4(2020).