首页|基于第一性原理的Si/SiC、Al/SiC界面成键特性和结合强度对比研究

基于第一性原理的Si/SiC、Al/SiC界面成键特性和结合强度对比研究

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采用半固态搅拌铸造法制备AlSi7-SiC复合材料,并利用真空压铸工艺实现了其近净成形,结合第一性原理计算方法研究了共晶Si对SiC颗粒和基体界面结合强度的影响.结果显示,在AlSi7-SiC复合材料中,发现较为严重的共晶Si偏析现象,当SiC颗粒同时处于共晶Si和α-Al边界时,形成了少量的共晶Si夹杂、被大量共晶Si包裹、完全被共晶Si包裹三种典型的界面.第一性原理计算结果显示,在C端和Si端的Si/SiC界面中,弛豫后topSi1配位方式具有最大的粘附功,与Al/SiC界面相比,Si/SiC界面具有更高的结合强度.Si偏析相提高了界面处的电荷密度,因而具有更好的界面结构稳定性.
Comparative study on bonding characteristics and bonding strengths of Si/SiC and Al/SiC interfaces based on first principles
AlSi7-SiC composite was prepared by semi-solid stirring casting,and its near-net shape forming was achieved by vacuum die casting.The influence of eutectic Si segregation on the interface strength of SiC-Al composite was studied by the first principles calculation method.The results shown that a mass of eutectic Si seg-regation was found in the matrix of the prepared AlSi7-SiC composites and three typical interfaces were formed:mixed up with a few eutectic Si,a half trapped in eutectic Si and completely trapped in eutectic Si.The calcula-tion results shown that the Si/SiC interface with C-terminated and Si-terminated,the topSi1 coordination mode has the largest adhesion work after relaxation.The interface bonding strength of the Si/SiC interface is greater than that of the Al/SiC interface.Compared with the Al/SiC interface,the Si/SiC interface had a better stability of interface structure attributed to the strong covalent bond formed at the Si/SiC interface and the segregated Si phase improved the interfacial charge density.

SiC Al matrix compositesElement segregationFirst principlesInterfacial performance

肖鹏、胡启耀、邓昀麒

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南昌航空大学 航空制造工程学院,南昌 330063

SiC-Al基复合材料 元素偏析 第一性原理 界面性能

江西省自然科学基金江西省金属材料微观结构控制重点实验室开放基金校级"课程思政"示范课程建设经费校级教改课题

20192BAB20003EJ201903061SZ22118JY21026

2024

原子与分子物理学报
四川大学,四川省物理学会,中国物理学会原子与分子物理专业委员会

原子与分子物理学报

北大核心
影响因子:0.296
ISSN:1000-0364
年,卷(期):2024.41(5)
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