First-principles investigation of helium in Y2O3

被引：10
作者：
Danielson, T. [1 ]
Tea, E. [2 ]
Hin, C. [1 ,2 ]
机构：
[1] Virginia Polytech Inst & State Univ, Dept Mat Sci & Engn, Blacksburg, VA 24060 USA
[2] Virginia Polytech Inst & State Univ, Dept Mech Engn, Blacksburg, VA 24060 USA
来源：
JOURNAL OF PHYSICS D-APPLIED PHYSICS | 2016年 / 49卷 / 06期
关键词：
embrittlement; helium; nanostructured; NANOSTRUCTURED FERRITIC ALLOYS; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; AB-INITIO; THERMAL-STABILITY; IRRADIATION; ALGORITHM; TRANSPORT; CLUSTERS; BUBBLES;
D O I：
10.1088/0022-3727/49/6/065301
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
Density functional theory has been used to investigate the relative stability, migration barriers and potential energy surfaces of helium in Y2O3 in order to provide insight to the trapping mechanisms of helium at the oxide-Fe interface in nanostructured ferritic alloys. The helium interstitial sites have been located and their relative stability in Y2O3 is determined from the solution energy. The interaction of helium with the oxide has been investigated using the charge density and electron localization function. The migration barriers have been calculated and further investigated using potential energy surfaces computed on various lattice planes. Helium trapping has been attributed to very large diffusion barrier energies, especially close to oxygen atoms.
引用
收藏
页数：6
相关论文
共 35 条
  • [1] NUCLEATION OF GRAIN-BOUNDARY CAVITIES UNDER THE COMBINED INFLUENCE OF HELIUM AND APPLIED STRESS
    ALHAJJI, JN
    GHONIEM, NM
    [J]. ACTA METALLURGICA, 1987, 35 (05): : 1067 - 1075
  • [2] An ab initio study of Ti-Y-O nanocluster energetics in nanostructured ferritic alloys
    Barnard, L.
    Odette, G. R.
    Szlufarska, I.
    Morgan, D.
    [J]. ACTA MATERIALIA, 2012, 60 (03) : 935 - 947
  • [3] IMPROVED TETRAHEDRON METHOD FOR BRILLOUIN-ZONE INTEGRATIONS
    BLOCHL, PE
    JEPSEN, O
    ANDERSEN, OK
    [J]. PHYSICAL REVIEW B, 1994, 49 (23): : 16223 - 16233
  • [4] Structural and electronic effects of helium interstitials in Y2Ti2O7: A first-principles study
    Danielson, Thomas
    Hin, Celine
    [J]. JOURNAL OF NUCLEAR MATERIALS, 2014, 452 (1-3) : 189 - 196
  • [5] Thermal stability of nanoscale helium bubbles in a 14YWT nanostructured ferritic alloy
    Edmondson, P. D.
    Parish, C. M.
    Li, Q.
    Miller, M. K.
    [J]. JOURNAL OF NUCLEAR MATERIALS, 2014, 445 (1-3) : 84 - 90
  • [6] Helium bubble distributions in a nanostructured ferritic alloy
    Edmondson, P. D.
    Parish, C. M.
    Zhang, Y.
    Hallen, A.
    Miller, M. K.
    [J]. JOURNAL OF NUCLEAR MATERIALS, 2013, 434 (1-3) : 210 - 216
  • [7] Helium entrapment in a nanostructured ferritic alloy
    Edmondson, P. D.
    Parish, C. M.
    Zhang, Y.
    Hallen, A.
    Miller, M. K.
    [J]. SCRIPTA MATERIALIA, 2011, 65 (08) : 731 - 734
  • [8] A first-principles study of helium storage in oxides and at oxide-iron interfaces
    Erhart, Paul
    [J]. JOURNAL OF APPLIED PHYSICS, 2012, 111 (11)
  • [9] Ab initio study of helium in α-Fe:: Dissolution, migration, and clustering with vacancies -: art. no. 064117
    Fu, CC
    Willaime, F
    [J]. PHYSICAL REVIEW B, 2005, 72 (06)
  • [10] State of a pressurized helium bubble in iron
    Haghighat, S. M. Hafez
    Lucas, G.
    Schaeublin, R.
    [J]. EPL, 2009, 85 (06)
1234