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首页> 外文期刊>Physica Scripta: An International Journal for Experimental and Theoretical Physics >The mechanical and electronic properties of Al/TiC interfaces alloyed by Mg, Zn, Cu, Fe and Ti: First-principles study
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The mechanical and electronic properties of Al/TiC interfaces alloyed by Mg, Zn, Cu, Fe and Ti: First-principles study

机译：Mg，Zn，Cu，Fe和Ti合金化的Al / TiC界面的机械和电子性能：第一性原理研究

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摘要

The adhesion and ductility of (100) and (110) Al/TiC interfaces alloyed by Mg, Zn, Cu, Fe, and Ti have been investigated using first-principles methods. Fe and Ti can enhance the adhesion of (100) and (110) interfaces. Mg and Zn have the opposite effect. Interfacial electronic structures have been created to analyze the changes of the work of adhesion. It is found that more charge is accumulated at interfaces alloyed by Fe and Ti compared with pure Al/TiC. There is also an obvious downward shift in the Fermi energy of Fe, Ti at the interface. Furthermore, the unstable stacking fault energies of the interfaces are calculated; the results demonstrate that the preferred slip direction is the < 110 > direction for (100) and (110) Al/TiC. Based on the Rice criterion of ductility, the results predict that Mg, Fe, and Ti are promising candidates for improving the ductility of Al/TiC interfaces.
机译：使用第一性原理研究了由Mg，Zn，Cu，Fe和Ti合金化的（100）和（110）Al / TiC界面的附着力和延展性。 Fe和Ti可以增强（100）和（110）界面的附着力。 Mg和Zn具有相反的作用。已经创建了界面电子结构来分析粘附功的变化。发现与纯Al / TiC相比，更多的电荷在Fe和Ti合金化的界面处累积。 Fe，Ti的费米能在界面处也有明显的向下移动。此外，计算了接口的不稳定堆垛层错能量;结果表明，对于（100）和（110）Al / TiC，优选的滑动方向是<110>方向。根据莱斯的延展性判据，结果预测Mg，Fe和Ti是改善Al / TiC界面延展性的有希望的候选者。

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