Investigation on the hydrogen resistance of Ti3SiC2 and Ti3AlC2 from first principles calculations

• 作 者: Canhui Xu Haibin Zhang
• 机 构: Institute of Nuclear Physics and Chemistry,China Academy of Engineering Physics,Mianyang,621900,Chin
• 出 处: 第13届中日双边先进能源系统和聚变裂变工程材料会议(CIS-13)
• 发表日期: 2016年3期
• 关键词: MAX phase hydrogen resistance point defects first-principle calculations

　　The MAX phase of Ti3SiC2 and Ti3AlC2 have been suggested for next generation nuclear reactor applications for their advantages of thermal/mechanical properties in high temperature and radiation damage resistance.In this paper,the effect of hydrogen on the electronic structures,elastic properties and interlayer bonding strength of the MAX phase of Ti3SiC2 and Ti3AlC2 were studied by first-principle calculation method.In addition,the hydrogen diffusion behavior and the trapping behavior of hydrogen at vacancy in these two MAX phases were studied.Based on the comprehensive analysis of the electronic structures,interlayer bonding properties,diffusion tapping behavior of hydrogen atoms,we concluded that the hydrogen resistance of Ti3SiC2 is much better than that of Ti3AlC2.The theoretical prediction result was also compared with our experimental data.