Formation of Y 2 O 3 nanoclusters in nanostructured ferritic alloys during isothermal and anisothermal heat treatment: A kinetic Monte Carlo study
Formation of Y 2 O 3 nanoclusters in nanostructured ferritic alloys during isothermal and anisothermal heat treatment: A kinetic Monte Carlo study
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DOI：
10.1103/physrevb.80.134118
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发表时间：
2009-10
影响因子：
3.7
通讯作者：
C. Hin;B. Wirth;J. Neaton
中科院分区：
文献类型：
--
作者：
C. Hin;B. Wirth;J. Neaton
Kinetic Monte Carlo simulations, based on parameters obtained with density-functional theory in the local-density approximation and experimental data, are used to study bulk precipitation of ${\text{Y}}_{2}{\text{O}}_{3}$ in $\ensuremath{\alpha}$ iron. The simulation involves realistic diffusion mechanisms, with a rapid diffusion of O atoms by interstitial jumps and a slower diffusion of Fe and Y atoms by vacancy jumps, and a point defect source which drives the vacancy concentration toward its equilibrium value, during isothermal and anisothermal heat treatments. Depending on alloy and thermal history conditions, the Monte Carlo simulations predict different kinetic behavior, including transient precipitation of metastable iron oxides followed by precipitation of ${\text{Y}}_{2}{\text{O}}_{3}$ nanoclusters.
Kinetic Monte Carlo simulations, based on parameters obtained with density-functional theory in the local-density approximation and experimental data, are used to study bulk precipitation of ${\text{Y}}_{2}{\text{O}}_{3}$ in $\ensuremath{\alpha}$ iron. The simulation involves realistic diffusion mechanisms, with a rapid diffusion of O atoms by interstitial jumps and a slower diffusion of Fe and Y atoms by vacancy jumps, and a point defect source which drives the vacancy concentration toward its equilibrium value, during isothermal and anisothermal heat treatments. Depending on alloy and thermal history conditions, the Monte Carlo simulations predict different kinetic behavior, including transient precipitation of metastable iron oxides followed by precipitation of ${\text{Y}}_{2}{\text{O}}_{3}$ nanoclusters.