First-principles investigation of grain boundary morphology effects on helium solutions in tungsten

doi:10.1016/j.commatsci.2018.02.044

CORC > 近代物理研究所 > 中国科学院近代物理研究所 > 先进核能材料研究室（ADS）

	First-principles investigation of grain boundary morphology effects on helium solutions in tungsten
	Gao, Xing 1; Wang, Dong 1,2; He, Wen-Hao 1,2; Wang, Zhi-Guang1 ; Pang, Li-Long 1; Cui, Ming-Huan 1; Gao, Ning 1
刊名	COMPUTATIONAL MATERIALS SCIENCE
	2018-06-01
卷号	148 页码:224-230
关键词	First-principles Grain boundary Helium solution energy Tungsten
ISSN号	0927-0256
DOI	10.1016/j.commatsci.2018.02.044
英文摘要	Helium solutions at eight symmetric tilt grain boundaries (GBs) in tungsten (W) have been investigated through first-principles calculations. The GBs are constructed by the coincidence site lattice (CSL) model and all interstitial sites at GBs are identified with convex deltahedra. For each GB, helium atom prefers to dissolve in interstitial sites with the lowest charge density. Interactions between the helium atom and the GBs atoms are rather localized for all eight GBs studied here, and the helium solution explicitly relates to the local environment of the interstitial site. It is found out that the helium solution energies decrease as the Voronoi volumes of interstitial sites increase, and they can be quantitatively determined by helium solution energy in tungsten clusters W-n. Based on this quantitative relationship, it is easy to estimate the helium solution energy in various interstitial sites in tungsten without massive first-principles calculations. Our result provides a sound theoretical guide to design favorite grain boundaries to suppress helium segregations at GBs. (C) 2018 Elsevier B.V. All rights reserved.
资助项目	National Natural Science Foundation of China (NSFC)[91426301] ; National Natural Science Foundation of China (NSFC)[11605256] ; National Natural Science Foundation of China (NSFC)[11405231]
WOS关键词	TOTAL-ENERGY CALCULATIONS ; WAVE BASIS-SET ; STAINLESS-STEEL ; ELECTRON-GAS ; STRUCTURAL-MATERIALS ; METALS ; EMBRITTLEMENT ; IRRADIATION ; MIGRATION
WOS研究方向	Materials Science
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000428907600025
资助机构	National Natural Science Foundation of China (NSFC)
内容类型	期刊论文
源URL	[http://119.78.100.186/handle/113462/24434]
专题	近代物理研究所_先进核能材料研究室（ADS）
通讯作者	Gao, Xing; Wang, Zhi-Guang
作者单位	1.Chinese Acad Sci, Inst Modern Phys, Lanzhou 730000, Gansu, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Gao, Xing,Wang, Dong,He, Wen-Hao,et al. First-principles investigation of grain boundary morphology effects on helium solutions in tungsten[J]. COMPUTATIONAL MATERIALS SCIENCE,2018,148:224-230.
APA	Gao, Xing.,Wang, Dong.,He, Wen-Hao.,Wang, Zhi-Guang.,Pang, Li-Long.,...&Gao, Ning.(2018).First-principles investigation of grain boundary morphology effects on helium solutions in tungsten.COMPUTATIONAL MATERIALS SCIENCE,148,224-230.
MLA	Gao, Xing,et al."First-principles investigation of grain boundary morphology effects on helium solutions in tungsten".COMPUTATIONAL MATERIALS SCIENCE 148(2018):224-230.