Inverse change in positron lifetimes of vacancies in tungsten by binding of interstitial impurity atoms to a vacancy: A first-principles study

被引:4
作者
Yabuuchi, Atsushi [1 ]
机构
[1] Kyoto Univ, Inst Integrated Radiat & Nucl Sci, Kumatori, Osaka 5900494, Japan
基金
日本学术振兴会;
关键词
First-principles calculation; Defect complex; Binding energy; Positron annihilation spectroscopy; Positron lifetime; ANNIHILATION; HYDROGEN; DEFECTS; SIMULATIONS; MOLYBDENUM; BEHAVIORS;
D O I
10.1016/j.nme.2023.101364
中图分类号
TL [原子能技术]; O571 [原子核物理学];
学科分类号
0827 ; 082701 ;
摘要
First-principles calculations related to defect complexes formed from a monovacancy and multiple interstitial impurity atoms (hydrogen, carbon, nitrogen, and oxygen atoms) in tungsten were performed. The most stable atomic configurations, the electron density distributions, the binding energies of impurity atoms, and the positron lifetimes of each defect complex were calculated. In calculating positron lifetimes, slight deviations in the initial positions of the H atoms were found to be enhanced by positron localization, which affected the positron lifetimes of the vacancy-hydrogen complexes. In addition, the positron lifetimes of vacancy -nitrogen and vacancy-oxygen complexes were found to become longer in some cases with increasing numbers of impurity atoms that bound to the vacancy. Such longer positron lifetimes with increasing numbers of binding impurity atoms were attributed to the fact that the impurity atoms bind slightly further away from the vacancy, expanding the tungsten lattice.
引用
收藏
页数:10
相关论文
共 37 条
  • [1] Vacancy trapping behaviors of oxygen in tungsten: A first-principles study
    Alkhamees, Abdullah
    Zhou, Hong-Bo
    Liu, Yue-Lin
    Jin, Shuo
    Zhang, Ying
    Lu, Guang-Hong
    [J]. JOURNAL OF NUCLEAR MATERIALS, 2013, 437 (1-3) : 6 - 10
  • [2] First-principles investigation on dissolution and diffusion of oxygen in tungsten
    Alkhamees, Abdullah
    Liu, Yue-Lin
    Zhou, Hong-Bo
    Jin, Shuo
    Zhang, Ying
    Lu, Guang-Hong
    [J]. JOURNAL OF NUCLEAR MATERIALS, 2009, 393 (03) : 508 - 512
  • [3] PROJECTOR AUGMENTED-WAVE METHOD
    BLOCHL, PE
    [J]. PHYSICAL REVIEW B, 1994, 50 (24): : 17953 - 17979
  • [4] Characterization of lattice defects in metallic materials by positron annihilation spectroscopy: A review
    Cizek, J.
    [J]. JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2018, 34 (04) : 577 - 598
  • [5] Recent developments in the ABINIT software package
    Gonze, X.
    Jollet, F.
    Araujo, F. Abreu
    Adams, D.
    Amadon, B.
    Applencourt, T.
    Audouze, C.
    Beuken, J. -M.
    Bieder, J.
    Bokhanchuk, A.
    Bousquet, E.
    Bruneval, F.
    Caliste, D.
    Cote, M.
    Dahm, F.
    Da Pieve, F.
    Delaveau, M.
    Di Gennaro, M.
    Dorado, B.
    Espejo, C.
    Geneste, G.
    Genovese, L.
    Gerossier, A.
    Giantomassi, M.
    Gillet, Y.
    Hamann, D. R.
    He, L.
    Jomard, G.
    Janssen, J. Laflamme
    Le Roux, S.
    Levitt, A.
    Lherbier, A.
    Liu, F.
    Lukacevic, I.
    Martin, A.
    Martins, C.
    Oliveira, M. J. T.
    Ponce, S.
    Pouillon, Y.
    Rangel, T.
    Rignanese, G. -M.
    Romero, A. H.
    Rousseau, B.
    Rubel, O.
    Shukri, A. A.
    Stankovski, M.
    Torrent, M.
    Van Setten, M. J.
    Van Troeye, B.
    Verstraete, M. J.
    [J]. COMPUTER PHYSICS COMMUNICATIONS, 2016, 205 : 106 - 131
  • [6] The ABINIT project: Impact, environment and recent developments
    Gonze, Xavier
    Amadon, Bernard
    Antonius, Gabriel
    Arnardi, Frederic
    Baguet, Lucas
    Beuken, Jean-Michel
    Bieder, Jordan
    Bottin, Francois
    Bouchet, Johann
    Bousquet, Eric
    Brouwer, Nils
    Bruneval, Fabien
    Brunin, Guillaume
    Cavignac, Theo
    Charraud, Jean-Baptiste
    Chen, Wei
    Cote, Michel
    Cottenier, Stefaan
    Denier, Jules
    Geneste, Gregory
    Ghosez, Philippe
    Giantomassi, Matteo
    Gillet, Yannick
    Gingras, Olivier
    Hamann, Donald R.
    Hautier, Geoffroy
    He, Xu
    Helbig, Nicole
    Holzwarth, Natalie
    Jia, Yongchao
    Jollet, Francois
    Lafargue-Dit-Hauret, William
    Lejaeghere, Kurt
    Marques, Miguel A. L.
    Martin, Alexandre
    Martins, Cyril
    Miranda, Henrique P. C.
    Naccarato, Francesco
    Persson, Kristin
    Petretto, Guido
    Planes, Valentin
    Pouillon, Yann
    Prokhorenko, Sergei
    Ricci, Fabio
    Rignanese, Gian-Marco
    Romero, Aldo H.
    Schmitt, Michael Marcus
    Torrent, Marc
    van Setten, Michiel J.
    Van Troeye, Benoit
    [J]. COMPUTER PHYSICS COMMUNICATIONS, 2020, 248
  • [7] On the stability and mobility of di-vacancies in tungsten
    Heinola, K.
    Djurabekova, F.
    Ahlgren, T.
    [J]. NUCLEAR FUSION, 2018, 58 (02)
  • [8] Diffusion of hydrogen in bcc tungsten studied with first principle calculations
    Heinola, K.
    Ahlgren, T.
    [J]. JOURNAL OF APPLIED PHYSICS, 2010, 107 (11)
  • [9] First principles study of foreign interstitial atom (carbon, nitrogen) interactions with intrinsic defects in tungsten
    Kong, Xiang-Shan
    You, Yu-Wei
    Song, Chi
    Fang, Q. F.
    Chen, Jun-Ling
    Luo, G. -N.
    Liu, C. S.
    [J]. JOURNAL OF NUCLEAR MATERIALS, 2012, 430 (1-3) : 270 - 278
  • [10] From ultrasoft pseudopotentials to the projector augmented-wave method
    Kresse, G
    Joubert, D
    [J]. PHYSICAL REVIEW B, 1999, 59 (03): : 1758 - 1775