Theoretical prediction of microstructure evolution during the internal oxidation fabrication of metal-oxide composites: the case of Cu–Al2O3
Theoretical prediction of microstructure evolution during the internal oxidation fabrication of metal-oxide composites: the case of Cu–Al2O3
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DOI：
10.1039/c3ra41620h
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发表时间：
2013-08
期刊：
影响因子：
3.9
通讯作者：
G. Lan;Yong-zheng Jiang;D. Yi;Shaojun Liu
中科院分区：
文献类型：
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作者：
G. Lan;Yong-zheng Jiang;D. Yi;Shaojun Liu
我们报告了一个系统的战略，在理论上表征的界面层的微观结构演变过程中原位内氧化的金属氧化物复合材料Cu-Al 2 O 3。首先，从基于热力学计算的第一性原理构建界面相稳定性图和相图，以预测作为热力学氧化参数（即环境氧分压和温度）的函数的内部界面的平衡结构和相应的能量。此外，氧在Cu中的平衡溶解度与扩散动力学导数相结合，以找到一种方法来连接周围的氧分压和基质中的局部内部氧活性。最后，通过结合热力学和动力学计算，可以预测在任何实际的内氧化条件下，如使用氧化剂Cu 2 O的界面水平的内氧化制造过程中的微观结构随时间的演变。
We report a systematic strategy for theoretically characterizing the interface-level microstructure evolution during in situ internal oxidation of the metal-oxide composite Cu–Al2O3. First, the interface phase stability diagram and phase diagram are constructed from first principles based on thermodynamics calculations, to predict the equilibrium structures and corresponding energetics of the internal interfaces as a function of thermodynamic oxidation parameters (i.e. the ambient oxygen partial pressure and temperature). Further, the equilibrium solubility of oxygen in Cu is coupled with diffusion kinetics derivations, to find a way to connect between the ambient oxygen partial pressure and the local internal oxygen activity in the matrix. Eventually, by combining both thermodynamic and kinetic calculations, the microstructure evolution with time during the internal oxidation fabrication can be predicted at interface level for any practical internal oxidation conditions, such as using the oxidizer Cu2O.