锡在四面体ZrO2中的可容纳性
Accommodation of Tin in Tetragonal ZrO2
摘要：
采用原子尺度密度泛函理论模拟研究了锡在锆基合金四方相氧化层中的行为。$Sn_{Zr}^{\times}$位点缺陷被证明在大多数氧分压下占主导地位，其中$Sn_{Zr}^{"}$电荷被在低于$10^{-31}$ atm的分压下发生的完全带电的氧空位补偿。插入额外的正电荷到系统中显示出显着增加的临界分压，在该分压下$Sn_{Zr}^{"}$是稳定的。最近开发的低Sn核燃料包壳合金与含Sn合金（例如锆合金-4）相比，已经证明了改进的耐腐蚀性和延迟的转变。正电荷和锡缺陷之间的相互作用进行了讨论的背景下，合金添加剂，如铌和它们对包层合金的腐蚀的影响。
英文摘要：
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 $Sn_{Zr}^{\times}$ site defect was shown to be dominant across most oxygen partial pressures, with $Sn_{Zr}^{"}$ charge compensated by fully charged oxygen vacancies 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.
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