Chin. Phys. Lett.  2014, Vol. 31 Issue (1): 017102    DOI: 10.1088/0256-307X/31/1/017102
CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
Trapping Behavior of He in Ti Revisited by ab initio Calculations
WAN Chu-Bin1, ZHOU Xiao-Song2, LI Shi-Na1, ZHANG Hui-Jun1, LIANG Jian-Hua2, PENG Shu-Ming2, JU Xin1**
1Department of Physics, University of Science and Technology Beijing, Beijing 100083
2Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621900
Cite this article:   
WAN Chu-Bin, ZHOU Xiao-Song, LI Shi-Na et al  2014 Chin. Phys. Lett. 31 017102
Download: PDF(717KB)  
Export: BibTeX | EndNote | Reference Manager | ProCite | RefWorks
Abstract We report a detailed ab initio study of the trapping behavior of interstitial helium atoms (IHAs) in hcp Ti. The tetrahedral interstitial site for one He is confirmed to be the most stable IHA configuration, but the most favorable interstitial site comprises two adjacent octahedral sites for two helium atoms. The octahedral IHA can trap another IHA regardless of the site where it is initially located, whereas the tetrahedral IHA cannot. Hybridization among the different states is responsible for the stable order, which has significant implications for He clustering and bubble nucleation that can affect material performance in future fusion reactors. These results provide the basis for the development of improved atomistic models.
Received: 16 September 2013      Published: 28 January 2014
PACS:  71.55.-i (Impurity and defect levels)  
  71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)  
  61.82.-d (Radiation effects on specific materials)  
TRENDMD:   
URL:  
https://cpl.iphy.ac.cn/10.1088/0256-307X/31/1/017102       OR      https://cpl.iphy.ac.cn/Y2014/V31/I1/017102
Service
E-mail this article
E-mail Alert
RSS
Articles by authors
WAN Chu-Bin
ZHOU Xiao-Song
LI Shi-Na
ZHANG Hui-Jun
LIANG Jian-Hua
PENG Shu-Ming
JU Xin
[1] Ortiz C J, Caturla M J, Fu C C and Willaime F 2009 Phys. Rev. B 80 134109
[2] Farrell K, Maziasz P J, Lee E H and Mansur L K 1983 Radiat. Eff. 78 277
[3] Stoller R E 1990 J. Nucl. Mater. 174 289
[4] Van-der-Schaaf B, Gelles D S, Jitsukawa S, Kimura A, Klueh R L, M?slang A and Odette G R 2000 J. Nucl. Mater. 283 52
[5] Stoller R E and Odette G R 1985 J. Nucl. Mater. 131 118
[6] Wilson W D and Johnson R A 1972 Interatomic Potentials and Simulation of Lattice Defects (New York: Plenum) vol 375 p 375
[7] Li Y, Deng A H, Zhou Y L, Zhou B, Wang K, Hou Q, Shi L Q, Qin X B and Wang B Y 2012 Chin. Phys. Lett. 29 047801
[8] Zhang L, He Z J, Liu C Z, Wang X F and Shi L Q 2012 Chin. Phys. Lett. 29 012501
[9] Wan C B, Zhou X S, Wang Y T, Li S N, Ju X and Peng S M 2014 J. Nucl. Mater. 444 142
[10] Zhang L R, Deng A H, Yang D X, Zhou Y L, Hou Q, Shi L Q, Zhong Y R and Wang B Y 2011 Chin. Phys. Lett. 28 077802
[11] Seletskaia T, Osetsky Y, Stoller R E and Stocks G M 2008 Phys. Rev. B 78 134103
[12] Fu C C and Willaime F 2005 Phys. Rev. B 72 064117
[13] Becquart C S and Domain C 2006 Phys. Rev. Lett. 97 196402
[14] Lu Y F, Shi L Q, Ding W and Long X G 2012 Chin. Phys. Lett. 29 013102
[15] Wang Y L, Liu S, Rong L J and Wang Y M 2010 J. Nucl. Mater. 402 55
[16] Kresse G and Hafner J 1993 Phys. Rev. B 47 558
[17] Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169
[18] Kresse G and Furthmüller J 1996 Comput. Mater. Sci. 6 15
[19] Kohn W and Sham L J 1965 Phys. Rev. 140 A1133
[20] Bl?chl P E 1994 Phys. Rev. B 50 17953
[21] Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
[22] Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J and Fiolhais C 1992 Phys. Rev. B 46 6671
[23] Boulware D G and Desser S 1972 Phys. Lett. B 40 227
[24] Picraux S T and Vook F L 1974 J. Nucl. Mater. 53 246
[25] Seletskaia T, Osetsky Y, Stoller R E and Stocks G M 2005 Phys. Rev. Lett. 94 046403
[26] Shang S L, Hector L G, Wang Y and Liu Z K 2011 Phys. Rev. B 83 224104
[27] Tunde R A, Scandolo S, Mazzarello R, Nsengiyumva S, H ?rting M and Thomas B D 2009 Philos. Mag. 89 1629
[28] Le-Bacq O, Willaime F and Pasturel A 1999 Phys. Rev. B 59 8508
[29] Hashimoto E, Smirnov E A and Kino T 1984 J. Phys. F: Met. Phys. 14 L215
[30] Shestopal V O 1966 Sov. Phys. Solid State 7 2798
[31] Vassen R, Trinkaus H and Jung P 1991 J. Nucl. Mater. 183 1
Related articles from Frontiers Journals
[1] Xiaolan Yan, Pei Li, Su-Huai Wei, and Bing Huang. Universal Theory and Basic Rules of Strain-Dependent Doping Behaviors in Semiconductors[J]. Chin. Phys. Lett., 2021, 38(8): 017102
[2] Chen Qiu, Ruyue Cao, Cai-Xin Zhang, Chen Zhang, Dan Guo, Tao Shen, Zhu-You Liu, Yu-Ying Hu, Fei Wang, and Hui-Xiong Deng. First-Principles Study of Intrinsic Point Defects of Monolayer GeS[J]. Chin. Phys. Lett., 2021, 38(2): 017102
[3] Qi-Rong Xiao, Jia-Ding Tian, Yu-Sheng Huang, Xue-Jiao Wang, Ze-Hui Wang, Dan Li, Ping Yan, Ma-Li Gong. Internal Features of Fiber Fuse in a Yb-Doped Double-Clad Fiber at 3kW[J]. Chin. Phys. Lett., 2018, 35(5): 017102
[4] Zhao-Jun Gong, Xiang-Dong Chen, Cong-Cong Li, Shen Li, Bo-Wen Zhao, Fang-Wen Sun. Generation of Nitrogen-Vacancy Center Pairs in Bulk Diamond by Molecular Nitrogen Implantation[J]. Chin. Phys. Lett., 2016, 33(02): 017102
[5] Hai-Kuan Dong, Li-Bin Shi. Impact of Native Defects in the High Dielectric Constant Oxide HfSiO$_{4}$ on MOS Device Performance[J]. Chin. Phys. Lett., 2016, 33(01): 017102
[6] M. S. Zaini, M. A. Mohd Sarjidan, W. H. Abd. Majid. Determination of Traps' Density of State in OLEDs from Current–Voltage Analysis[J]. Chin. Phys. Lett., 2016, 33(01): 017102
[7] LIU Qian, HE Zhi-Qun, LIANG Chun-Jun, ZHAO Yong, XIAO Wei-Kang, LI Dan. Effect of Crystallinity of Fullerene Derivatives on Doping Density in the Organic Bulk Heterojunction Layer in Polymer Solar Cells[J]. Chin. Phys. Lett., 2015, 32(5): 017102
[8] ZHAO Jing, DONG Jing-Yu, ZHAO Xu, CHEN Wei. Role of Oxygen Vacancy Arrangement on the Formation of a Conductive Filament in a ZnO Thin Film[J]. Chin. Phys. Lett., 2014, 31(05): 017102
[9] CUI Jin-Ming, CHEN Xiang-Dong, FAN Le-Le, GONG Zhao-Jun, ZOU Chong-Wen, SUN Fang-Wen, HAN Zheng-Fu, GUO Guang-Can. Generation of Nitrogen-Vacancy Centers in Diamond with Ion Implantation[J]. Chin. Phys. Lett., 2012, 29(3): 017102
[10] GAO Li-Peng, HAN Pei-De**, MAO Xue, FAN Yu-Jie, HU Shao-Xu, ZHAO Chun-Hua, MI Yan-Hong . Deep Energy Levels Formed by Se Implantation in Si[J]. Chin. Phys. Lett., 2011, 28(3): 017102
[11] LIU Bing-Ce, LIU Ci-Hui, FU Zhu-Xi, Yi Bo. Effects of Grain Boundary Barrier in ZnO/Si Heterostructure[J]. Chin. Phys. Lett., 2009, 26(11): 017102
[12] HE Man-Chao, FANG Zhi-Jie, ZHANG Ping. Theoretical Studies on Defects of Kaolinite in Clays[J]. Chin. Phys. Lett., 2009, 26(5): 017102
[13] YUE Fang-Yu, CHEN Lu, WU Jun, HU Zhi-Gao, LI Ya-Wei, YANG Ping-Xiong, CHU Jun-Hao,. Impurity Activation in MBE-Grown As-Doped HgCdTe by Modulated Photoluminescence Spectra[J]. Chin. Phys. Lett., 2009, 26(4): 017102
[14] FANG Zhi-Jie, FANG Cheng, SHI Li-Jie, LIU Yong-Hui, HE Man-Chao. First-Principles Study of Defects in CuGaO2[J]. Chin. Phys. Lett., 2008, 25(8): 017102
[15] JIANG Xiao-Shu, Walter R. L. Lambrecht. Jahn--Teller Distortion of the Zinc Vacancy in ZnGeP2[J]. Chin. Phys. Lett., 2008, 25(3): 017102
Viewed
Full text


Abstract