不连续界面相Al4C3对SiC/Al复合材料界面结合影响的第一性原理及实验

Effect of discontinuous interfacial phase Al4C3 on interface bonding of SiC/Al composites: A first-principle and experiment

  • 摘要: 采用密度泛函理论的第一性原理及实验相结合的方法,探讨了不连续界面相Al4C3对SiC/Al复合材料界面结合的影响,并与无界面新相生成时进行对比。研究表明,当Al(111)表面吸附C原子时,在Bridge位置上吸附C原子最为稳定;随着C覆盖率的增加,C原子吸附能逐渐减小;当界面相呈不连续分布时,界面由原来的SiC/Al转变为(SiC+Al4C3)/Al,界面黏着功由原来的0.851 J/m2增加至1.231 J/m2,这主要由于当C原子在Al表面吸附时,C原子和Al原子间形成共价键和离子键,且与界面处的Si原子也形成共价键,从而促进界面结合。利用第一性原理计算的SiC/Al和(SiC+Al4C3)/Al体系黏着功与实验值较为接近,且变化规律相同,具有较高的参考价值。

     

    Abstract: The effect of discontinuous interfacial phase Al4C3 on the interface bonding of SiC/Al composites was discussed by using the first-principle approach based on density functional theory and experimental method, in comparison, the interface without new phase was also investigated. The results show that the C atom adsorbed on the surface of Al(111) is the most stable at the bridge position, and the adsorption energy of C atoms decreases gradually with the increase of C coverage. The formation of a discontinuous Al4C3 product leads to the interface changing from SiC/Al to (SiC+Al4C3)/Al, and their corresponding work of interfacial adhesion increases from 0.851 J/m2 to 1.231 J/m2, which is attributed to the fact that covalent bonds or ionic bonds are formed between C atoms with Al atoms when C atoms are adsorbed on the surface of Al, and covalent bonds between C atoms with Si atoms. In addition, the calculated adhesions of SiC/Al, (SiC+Al4C3)/Al system by first-principles are in good agreement with these of experiment, which has high reference value.

     

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