Research output: Contribution to Journal/Magazine › Journal article › peer-review
Research output: Contribution to Journal/Magazine › Journal article › peer-review
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TY - JOUR
T1 - Accommodation of tin in tetragonal ZrO2
AU - Bell, B. D. C.
AU - Murphy, S. T.
AU - Burr, P. A.
AU - Grimes, R. W.
AU - Wenman, M. R.
PY - 2015/2/28
Y1 - 2015/2/28
N2 - Atomic scale computer simulations using density functional theory were used to investigate the behaviour of tin in the tetragonal phase oxide layer on Zr-based alloys. The Sn-Zr(x) defect was shown to be dominant across most oxygen partial pressures, with Sn-Zr '' charge compensated by V-O(center dot center dot) occurring at partial pressures below 10(-31) atm. Insertion of additional positive charge into the system was shown to significantly increase the critical partial pressure at which Sn-Zr '' is stable. Recently developed low-Sn nuclear fuel cladding alloys have demonstrated an improved corrosion resistance and a delayed transition compared to Sn-containing alloys, such as Zircaloy-4. The interaction between the positive charge and the tin defect is discussed in the context of alloying additions, such as niobium and their influence on corrosion of cladding alloys. (C) 2015 AIP Publishing LLC.
AB - Atomic scale computer simulations using density functional theory were used to investigate the behaviour of tin in the tetragonal phase oxide layer on Zr-based alloys. The Sn-Zr(x) defect was shown to be dominant across most oxygen partial pressures, with Sn-Zr '' charge compensated by V-O(center dot center dot) occurring at partial pressures below 10(-31) atm. Insertion of additional positive charge into the system was shown to significantly increase the critical partial pressure at which Sn-Zr '' is stable. Recently developed low-Sn nuclear fuel cladding alloys have demonstrated an improved corrosion resistance and a delayed transition compared to Sn-containing alloys, such as Zircaloy-4. The interaction between the positive charge and the tin defect is discussed in the context of alloying additions, such as niobium and their influence on corrosion of cladding alloys. (C) 2015 AIP Publishing LLC.
KW - X-RAY-DIFFRACTION
KW - TEMPERATURE PHASE-DIAGRAM
KW - AB-INITIO CALCULATIONS
KW - OXIDE LAYERS
KW - METAL/OXIDE INTERFACE
KW - ZIRCONIUM ALLOYS
KW - CORROSION RATE
KW - CYCLIC NATURE
KW - OXIDATION
KW - ZIRCALOY-4
U2 - 10.1063/1.4909505
DO - 10.1063/1.4909505
M3 - Journal article
VL - 117
JO - Journal of Applied Physics
JF - Journal of Applied Physics
SN - 0021-8979
IS - 8
M1 - 084901
ER -