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Development of a grain growth model for U3Si2 using experimental data, phase field simulation and molecular dynamics
Journal of Nuclear Materials ( IF 3.1 ) Pub Date : 2020-02-22 , DOI: 10.1016/j.jnucmat.2020.152069
Amani Cheniour , Michael R. Tonks , Bowen Gong , Tiankai Yao , Lingfeng He , Jason M. Harp , Benjamin Beeler , Yongfeng Zhang , Jie Lian

The purpose of this work is to develop a model for normal grain growth in U3Si2. The average grain boundary energy was determined from previously published molecular dynamics simulations. The grain growth kinetics were quantified at various temperatures by annealing nanocrystalline samples. The mobility was determined by comparing phase field grain growth simulations to the experimental data. From these various methods, we found that the average grain size D in U3Si2 can be estimated over time t using the equation D2D02=2αMγt, where D0 is the initial average grain size, the geometry factor α=0.96, the average grain boundary mobility M=6.30×1018e0.33[eV]kbTm4/(Js) with the Boltzmann constant kb and temperature T, and the average grain boundary energy has been found as a function of temperature, e.g. γ¯=0.83 J/m2 at 673 K.



中文翻译:

利用实验数据,相场模拟和分子动力学建立U 3 Si 2晶粒长大模型

这项工作的目的是建立U 3 Si 2中正常晶粒生长的模型。平均晶界能由先前发表的分子动力学模拟确定。通过退火纳米晶样品在不同温度下对晶粒生长动力学进行定量。通过将相场晶粒生长模拟与实验数据进行比较来确定迁移率。从这些不同的方法中,我们发现可以使用以下公式估算随时间t的U 3 Si 2中的平均晶粒尺寸Dd2-d02=2α中号γŤ,在哪里 d0 是初始平均晶粒尺寸,几何系数 α=0.96,平均晶界迁移率 中号=6.30×10-18岁Ë-0.33[电子伏特]ķbŤ4/s 玻尔兹曼常数 ķb和温度T,并且已经发现平均晶界能是温度的函数,例如γ¯=0.83J / m 2在673K。

更新日期:2020-02-23
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