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Volumn 82, Issue 9, 2010, Pages

Interplay of defect cluster and the stability of xenon in uranium dioxide from density functional calculations

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EID: 77957598051     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.82.094106     Document Type: Article
Times cited : (86)

References (36)
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    • A successful QA calculation requires to decrease the spurious energy slowly enough. It is a little tricky and needs some caution. Generally, one can simply check the sensitivity of the total energy with respect to the computational initial conditions to see whether the QA has been conducted properly or not, for example, the electronic optimization algorithms, the number of k points and the total bands that involved, the random number generator that used to generate the initial wave function, and so on.
    • A successful QA calculation requires to decrease the spurious energy slowly enough. It is a little tricky and needs some caution. Generally, one can simply check the sensitivity of the total energy with respect to the computational initial conditions to see whether the QA has been conducted properly or not, for example, the electronic optimization algorithms, the number of k points and the total bands that involved, the random number generator that used to generate the initial wave function, and so on.
  • 33
    • 0001212424 scopus 로고
    • 10.1016/0022-3115(66)90138-3
    • A. B. Lidiard, J. Nucl. Mater. 19, 106 (1966). 10.1016/0022-3115(66) 90138-3
    • (1966) J. Nucl. Mater. , vol.19 , pp. 106
    • Lidiard, A.B.1
  • 34
    • 70249099527 scopus 로고    scopus 로고
    • ″ clusters, as discussed in, 10.1103/PhysRevB.80.060101. Though in equilibrium states this cluster has a low concentration (see Ref.), they might present transiently as an intermediate state in the diffusion process of point oxygen interstitials.
    • ″ clusters, as discussed in D. A. Andersson, T. Watanabe, C. Deo, and B. P. Uberuaga, Phys. Rev. B 80, 060101 (R) (2009) 10.1103/PhysRevB.80. 060101
    • (2009) Phys. Rev. B , vol.80 , pp. 060101
    • Andersson, D.A.1    Watanabe, T.2    Deo, C.3    Uberuaga, B.P.4
  • 35
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    • Temperature also affects the diffusivity of defects and micro gas bubbles, which in turn determines the development rate of grain-boundary bubbles.
    • Temperature also affects the diffusivity of defects and micro gas bubbles, which in turn determines the development rate of grain-boundary bubbles.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.