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Hydrogen influence on generalized stacking fault energies of Zr {0001} basal plane: a first-principles study

文献类型：期刊论文

作者Hou, Songjun1; Lei, Huaping1; Zeng, Zhi1,2
刊名RSC ADVANCES
出版日期2016
卷号6期号:59页码:54371-54376
DOI10.1039/c6ra10683h
文献子类Article
英文摘要The influence of hydrogen on the Generalized Stacking Fault (GSF) energies of the {0001} basal plane along the < 1010 > and < 1120 > directions in HCP Zr has been investigated by using the first-principles calculations. The variations of GSF energies are studied with respect to different distances of H atoms away from the glide plane and different hydrogen concentrations around the glide plane. The results have shown that the 1/3 < 1010 >{0001} GSF energy is drastically reduced when H atoms are located nearby the glide plane, but H atoms only moderately decrease the 1/3 < 1120 >{0001} GSF energy in proportion. With the increase of H concentration around the glide plane, the GSF energies further greatly reduce with respect to both shift directions. The physical origins of the reduction of GSF energies caused by H atoms have been interpreted based on Bader charge analysis and the structural deformation around the glide plane. The Coulomb repulsion of the positively charged Zr atoms on both sides of the glide plane results in a remarkable decrease of the 1/3 < 1010 >{0001} GSF energy, while the relatively large structural deformation takes precedence over the Coulomb repulsion to determine the 1/3 < 1120 >{0001} GSF energy in the presence of H atoms. Our work proposes a new insight to understand the role of H in the degradation of Zr mechanical performance as cladding materials of nuclear reactors.
WOS关键词SCALE AB-INITIO ; H SYSTEM ; ZIRCONIUM ; ALGORITHM ; MECHANISM
WOS研究方向Chemistry
语种英语
WOS记录号WOS:000378521400094
资助机构National Science Foundation of China(11575230 ; National Science Foundation of China(11575230 ; National Science Foundation of China(11575230 ; National Science Foundation of China(11575230 ; National Science Foundation of China(11575230 ; National Science Foundation of China(11575230 ; National Science Foundation of China(11575230 ; National Science Foundation of China(11575230 ; special Funds for Major State Basic Research Project of China (973)(2012CB933702) ; special Funds for Major State Basic Research Project of China (973)(2012CB933702) ; special Funds for Major State Basic Research Project of China (973)(2012CB933702) ; special Funds for Major State Basic Research Project of China (973)(2012CB933702) ; special Funds for Major State Basic Research Project of China (973)(2012CB933702) ; special Funds for Major State Basic Research Project of China (973)(2012CB933702) ; special Funds for Major State Basic Research Project of China (973)(2012CB933702) ; special Funds for Major State Basic Research Project of China (973)(2012CB933702) ; 11534012 ; 11534012 ; 11534012 ; 11534012 ; 11534012 ; 11534012 ; 11534012 ; 11534012 ; U1230202 (NSAF)) ; U1230202 (NSAF)) ; U1230202 (NSAF)) ; U1230202 (NSAF)) ; U1230202 (NSAF)) ; U1230202 (NSAF)) ; U1230202 (NSAF)) ; U1230202 (NSAF)) ; National Science Foundation of China(11575230 ; National Science Foundation of China(11575230 ; National Science Foundation of China(11575230 ; National Science Foundation of China(11575230 ; National Science Foundation of China(11575230 ; National Science Foundation of China(11575230 ; National Science Foundation of China(11575230 ; National Science Foundation of China(11575230 ; special Funds for Major State Basic Research Project of China (973)(2012CB933702) ; special Funds for Major State Basic Research Project of China (973)(2012CB933702) ; special Funds for Major State Basic Research Project of China (973)(2012CB933702) ; special Funds for Major State Basic Research Project of China (973)(2012CB933702) ; special Funds for Major State Basic Research Project of China (973)(2012CB933702) ; special Funds for Major State Basic Research Project of China (973)(2012CB933702) ; special Funds for Major State Basic Research Project of China (973)(2012CB933702) ; special Funds for Major State Basic Research Project of China (973)(2012CB933702) ; 11534012 ; 11534012 ; 11534012 ; 11534012 ; 11534012 ; 11534012 ; 11534012 ; 11534012 ; U1230202 (NSAF)) ; U1230202 (NSAF)) ; U1230202 (NSAF)) ; U1230202 (NSAF)) ; U1230202 (NSAF)) ; U1230202 (NSAF)) ; U1230202 (NSAF)) ; U1230202 (NSAF))
源URL[http://ir.hfcas.ac.cn:8080/handle/334002/22100]  
专题合肥物质科学研究院_中科院固体物理研究所
作者单位1.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China
2.Univ Sci & Technol China, Hefei 230026, Peoples R China
推荐引用方式
GB/T 7714		 Hou, Songjun,Lei, Huaping,Zeng, Zhi. Hydrogen influence on generalized stacking fault energies of Zr {0001} basal plane: a first-principles study[J]. RSC ADVANCES,2016,6(59):54371-54376.
APA Hou, Songjun,Lei, Huaping,&Zeng, Zhi.(2016).Hydrogen influence on generalized stacking fault energies of Zr {0001} basal plane: a first-principles study.RSC ADVANCES,6(59),54371-54376.
MLA Hou, Songjun,et al."Hydrogen influence on generalized stacking fault energies of Zr {0001} basal plane: a first-principles study".RSC ADVANCES 6.59(2016):54371-54376.

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来源：合肥物质科学研究院

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