Effect of discontinuous interfacial phase Al4C3 on interface bonding of SiC/Al composites: A first-principle and experiment
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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。
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关键词:
- SiC/Al界面 /
- 不连续界面相Al4C3 /
- 界面结合 /
- 第一性原理 /
- 黏着功
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. -
表 1 不同覆盖率下C原子在Al(111)表面的吸附能
Table 1. Adsorption energies of C atom on Al (111) surface with different coverages
eV/atom Coverage Top Bridge Hollow 0.25 5.97 7.04 6.89 0.50 5.13 6.37 5.32 1.00 4.57 5.67 5.01 表 2 SiC/Al和(SiC+Al4C3)/Al界面间距d0和界面黏着功Wad
Table 2. Ideal interface spacings d0 and works of interfacial adhesion Wad of SiC/Al and (SiC+Al4C3)/Al interface
Model d0 (Before optimization)/nm d0 (After optimization)/nm Wad/
(J·m−2)SiC/Al 0.2 0.190 0.851 (SiC+Al4C3)/Al 0.2 0.183 1.231 -
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