不连续界面相Al_(4)C_(3)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 AlC on interface bonding of SiC/Al composites:A first-principle and experiment

作　　者：邹爱华[1] 周贤良[1] 康志兵 吴开阳 苏玉琴 ZOU Aihua;ZHOU Xianliang;KANG Zhibing;WU Kaiyang;SU Yuqin(School of Materials Science and Engineering,Nanchang Hangkong University,Nanchang 330063,China;CSSC Jiujiang Marine Equipment Group Co.Ltd.,Jiujiang 332100,China)

机构地区：[1]南昌航空大学材料科学与工程学院,南昌330063 [2]中船九江海洋装备集团有限公司,九江332100

出　　处：《复合材料学报》2021年第3期824-831,共8页Acta Materiae Compositae Sinica

基　　金：江西省重点研发计划项目(20192BBE50001);江西省自然青年基金(20171BAB216003);博士启动金(EA201801216)。

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Al_(4)C_(3)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+Al_(4)C_(3))/Al,界面黏着功由原来的0.851 J/m^(2)增加至1.231 J/m^(2),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+Al_(4)C_(3))/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。The effect of discontinuous interfacial phase Al_(4)C_(3)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 Al_(4)C_(3)product leads to the interface changing from SiC/Al to(SiC+Al_(4)C_(3))/Al,and their corresponding work of interfacial adhesion increases from 0.851 J/m^(2)to 1.231 J/m^(2),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+Al_(4)C_(3))/Al system by first-principles are in good agreement with these of experiment,which has high reference value.

关 键 词：SiC/Al界面 不连续界面相Al_(4)C_(3) 界面结合 第一性原理 黏着功 

分 类 号：TB331[一般工业技术—材料科学与工程]