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Chin. Phys. B, 2021, Vol. 30(4): 046802    DOI: 10.1088/1674-1056/abd46d

First principles study of behavior of helium at Fe(110)-graphene interface

Yan-Mei Jing(荆艳梅) and Shao-Song Huang(黄绍松)
1 Key Laboratory of Material Modification by Laser, Ion and Electron Beams (Dalian University of Technology), Ministry of Education, Dalian 116024, China
Abstract  Recently, metal-graphene nanocomposite system has aroused much interest due to its radiation tolerance behavior. However, the related atomic mechanism for the metal-graphene interface is still unknown. Further, stainless steels with Fe as main matrix are widely used in nuclear systems. Therefore, in this study, the atomic behaviors of point defects and helium (He) atoms at the Fe(110)-graphene interface are investigated systematically by first principles calculations. The results indicate that graphene interacts strongly with the Fe(110) substrate. In comparison with those of the original graphene and bulk Fe, the formation energy values of C vacancies and Fe point defects decrease significantly for Fe(110)-graphene. However, as He atoms have a high migration barrier and large binding energy at the interface, they are trapped at the interface once they enter into it. These theoretical results suggest that the Fe(110)-graphene interface acts as a strong sink that traps defects, suggesting the potential usage of steel-graphene with multiply interface structures for tolerating the radiation damage.
Keywords:  Fe(110)-graphene      helium      interface      first principles calculations  
Received:  18 August 2020      Revised:  11 December 2020      Accepted manuscript online:  17 December 2020
PACS:  68.55.Ln (Defects and impurities: doping, implantation, distribution, concentration, etc.)  
  68.65.Pq (Graphene films)  
Fund: Project supported by the Nuclear Power Technology Innovation Center Program, National Defense Science & Technology Industry, China (Grant No. HDLCXZX-2019-ZH-028).
Corresponding Authors:  Corresponding author. E-mail:   

Cite this article: 

Yan-Mei Jing(荆艳梅) and Shao-Song Huang(黄绍松) First principles study of behavior of helium at Fe(110)-graphene interface 2021 Chin. Phys. B 30 046802

1 Murty K L and Charit I 2008 J. Nucl. Mater. 383 189
2 Trinkaus H and Singh B 2003 J. Nucl. Mater. 323 229
3 Lucas A 1984 Physical B + C 127 225
4 Zinkle S J 2005 Phys. Plasmas 12 058101
5 Wirth B D 2007 Science 318 923
6 Arakawa K, Ono K, Isshiki M, Mimura K, Uchikoshi Mand Mori H 2007 Science 318 956
7 Bai X M, Voter A F, Hoagland R G, Nastasi M and Uberuaga B P 2010 Science 327 1631
8 Ackland G 2010 Science 327 1587
9 Xu H X, Stoller R E, Osetsky Y N and Terentyev D 2013 Phys. Rev. Lett. 110 265503
10 Dai Y Y, Ao L, Sun Q Q, Yang L, Nie J L, Peng S M, Long X G, Zhou X S, Zu X T, Liu L, Sun X, Terentyen D and Gao F 2015 Comp. Mater. Sci. 101 293
11 Heinisch H L, Gao F and Kurtz R J 2004 J. Nucl. Mater. 329-333 924
12 Zhernenkov M, Gill S, Stanic V, DiMasi E, Kisslinger K, Baldwin J K, Misra A, Demkowicz M J and Ecker L 2014 Appl. Phys. Lett. 104 241906
13 Huang H, Tang X, Chen F, Liu Jian, Sun X and Ji L 2018 J. Nucl. Mater. 510 1
14 Han W, Demkowicz MJ, Mara N A, Fu E, Sinha S, Rollett A D, Wang Y, Carpenter J S, Beyerlein I J and Misra A 2013 Adv. Mater. 25 6975
15 Gonzales C and Iglesias R 2016 Mater. Des. 91 171
16 Lach T G, Ekiz E H, Averback R S, Mara N A and Bellon P 2015 J. Nucl. Mater. 466 36
17 Chen D, Li N, Ding Y, Wen J, Baldwin K, Demkowicz M J and Wang Y 2017 Mater. Res. Lett. 5 335
18 Balandin A A, Ghosh S, Bao W Z, Calizo I, Teweldebrhan D, Miao F and Lau C N 2008 Nano Lett. 8 902
19 Balandin A A 2011 Nat. Mater. 10 569
20 Zhang C, Zhao W, Bi K, Ma J, Wang J, Ni Z, Ni Z and Chen Y 2013 Carbon 64 61
21 Huang H, Tang X, Chen F, Yang Y, Liu J, Li H and Chen D 2015 J. Nucl. Mater. 460 16
22 Huang H, Tang X, Chen F, Gao F, Peng Q and Ji L 2018 J. Alloys Compd. 765 253
23 Kim Y, Beak J, Kim S, Kim S, Ryu S, Jeon S and Han S M 2016 Sci. Rep. 6 24785
24 Ishizaki T, Xu Q, Yoshiie T, Nagata S and Troev T 2002 J. Nucl. Mater. 307-311 961
25 Katoh Y, Ando M and Kohyama A 2003 J. Nucl. Mater. 323 251
26 Stewart D, Osetskiy Y and Stoller R 2011 J. Nucl. Mater. 417 1110
27 Caro A, Hetherly J, Stukowski A, Caro M, Martinez E, Srivilliputhur S, Zepeda-Ruiz L and Nastasi M 2011 J. Nucl. Mater. 418 261
28 Abhishek A, Warrier M, Ganesh R and Caro A 2016 J. Nucl. Mater. 472 82
29 Hammond K D, Blondel S, Hu L, Maroudas D and Wirth B D 2018 Acta Mater. 144 561
30 Hohenberg P and Kohn W 1964 Phys. Rev. 136 B864
31 Kohn W and Sham L J 1965 Phys. Rev. 140 A1133
32 Kresse G 1995 J. Non-cryst. Solids 192-193 222
33 Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169
34 Blöchl P E 1994 Phys. Rev. B 50 17953
35 Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
36 Perdew J P, Chevary J, Vosko S, Jackson K A, Pederson M R, Singh D and Fiolhais C 1992 Phys. Rev. B 46 6671
37 Perdew J P, Burke K, Ernzerhof M and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
38 Crimme S, Antony J, Ehrlich S and Krieg H 2010 J. Chem. Phys. 132 154104
39 Vinogradov N A, Zakharov A A, Kocevski V, Rusz J, Simonov K A, Eriksson O and Mikkelsen A 2012 Phys. Rev. Lett. 109 026101
40 Pei W, Zhou S, Bai Y and Zhao J 2018 Carbon 133 260
41 Khomyakov P A, Giovannetti G, Rusu P C, Brocks G, van den Brink J and Kelly P J 2009 Phys. Rev. B 79 195425
42 Dai X, Zhao J, Xie M, Tang Y, Li Y and Zhao B 2011 Eur. Phys. J. B 80 343
43 HenKelman G and Jònsson H 2000 J. Chem. Phys. 113 9978
44 Henkelman G, Uberuaga B P and Jònsson H 2000 J. Chem. Phys. 113 9901
45 Sun D, Ding J H, Huang S S, Zhang P B and Zhao J J 2018 J. Alloys Compd. 741 900
46 Batzill M 2012 Surf. Sci. Rep. 67 83
47 Liu W, Wang W, Wang J, Wang F, Lu C, Jin F, Zhang A, Zhang Q, van der Laan G, Xu Y B, Li Q X and Zhang R 2015 Sci. Rep. 5 11911
48 Cabrera M F, Baskes M I, V Melechko Anatoil and L Simpson Michael 2008 Phys. Rev. B 77 035405
49 Sutter P, Sadowski T and Sutter E 2009 Phys. Rev. B 80 245411
50 Pacilé D, Lisi S, Bernardo I D, Papagno M, Ferrari L, Pisarra M, Caputo M, Mahatha S K, Sheverdyaeva P M, Moras P, Lacovig P, Lizzit S, Baraldi A, Betti M G and Carbone C 2014 Phys. Rev. B 90 195446
51 Preobrajenski A B, Ng M L, Vinogradov A S and Martensson N 2008 Phys. Rev. B 78 073401
52 Rusz J, Preobrajenski A B, Ng M, Vinogradov A S, Martensson N and Wessely O 2010 Phys. Rev. B 81 0733402
53 Weser M, Rehder Y, Horn K, Sicot M, Fonin M, Preobrajenski A B, Voloshina E N, Goering E and Dedkov Y S 2010 Appl. Phys. Lett. 96 012504
54 Dedkov Y S and Fonin M 2010 New J. Phys. 12 125004
55 Liu W, Wang W and Wang J 2015 Sci. Rep.
56 Ma B, Cong C, Wen Y, Chen R, Cho K and Shan B 2014 J. Appl. Phys. 115 183708
57 Yang T, Yang L, Liu H, Zhou H, Peng S, Zhou X, Gao F and Zu X 2017 J. Alloys Compd. 692 49
58 Adamska L, Lin Y, Ross A J, Batzill M and Oleynik I I 2012 Phys. Rev. B 85 195443
59 Duffy D 2010 Phil. Trans. R. Soc A 368 3315
60 Stoller R E 1990 J. Nucl. Mater. 174 289
61 Hsiung L L, Fluss M J, Tumey S J, Choi B W, Serruys Y, Willaime F and Kimura A 2010 Phys. Rev. B 82 184103
62 Gilbert M R, Dudarev S L, Manh D N, Zheng S, Packer L W and Sublet J C 2013 J. Nucl. Mater. 442 S755
63 Puska M J, Nieminen R M and Manninen M 1981 Phys. Rev. B 24 3037
64 Sen H S and Polcar T 2019 J. Nucl. Mater. 518 11
65 Saikia U, Sahariah M B, Gonzàlez C and Pandey R 2018 Sci. Rep. 8 3844
66 Scott Bunch J, Verbridge S S, Aiden J S, van der Zande A M, Parpia J M, Craighead H G and McEuen P L 2008 Nano Lett. 8 2458
67 Leenaerts O, Partoens B and Peeters F M 2008 Appl. Phys. Lett. 93 193107
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