不连续界面相Al<sub>4</sub>C<sub>3</sub>对SiC/Al复合材料界面结合影响的第一性原理及实验

邹爱华; 周贤良; 康志兵; 吴开阳; 苏玉琴

doi:10.13801/j.cnki.fhclxb.20200713.002

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

doi: 10.13801/j.cnki.fhclxb.20200713.002

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

基金项目: 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)

详细信息

通讯作者:
邹爱华，博士，副教授，硕士生导师，研究方向为金属基复合材料　E-mail：aihua553030@163.com

中图分类号: TB331
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- 被引次数: 0
出版历程
- 收稿日期: 2020-04-27
- 录用日期: 2020-06-28
- 网络出版日期: 2020-07-13
- 刊出日期: 2021-03-15

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

ZOU Aihua^{1
, ,},
ZHOU Xianliang^1
,,
KANG Zhibing^1
,,
WU Kaiyang^2
,,
SU Yuqin^1
,

1.
School of Materials Science and Engineering, Nanchang Hangkong University, Nanchang 330063, China
2.
CSSC Jiujiang Marine Equipment Group Co. Ltd., Jiujiang 332100, China

摘要

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。
- 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.
- SiC/Al interface /
- discontinuous interfacial phase Al₄C₃ /
- interface bonding /
- first principles /
- adhesion

HTML全文

图 1 Al(111)吸附C原子结构模型：(a) C原子在表面Al原子正上方；(b) Al原子在界面两个Al原子中间上方；(c) Al原子在四个Al原子中心位置上方

Figure 1. Atomic structure models of Al(111) adsorbing C: (a) Top; (b) Bridge; (c) Hollow

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图 2 表面处Al和C原子的局域电子态密度

Figure 2. Local electron densities of states of Al and C atoms on surface

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图 3 温度在800~1000℃范围内(SiC+Al₄C₃)/Al液滴中心处腐蚀后的界面微观形貌及成分分析：(a) 800℃；(b) 900℃；(c) 1000℃；(d) 1000℃

Figure 3. Interface morphologies and composition at center of (SiC+Al₄C₃)/Al droplet after corrosion at 800–1000℃: (a) 800℃; (b) 900℃; (c) 1000℃; (d) 1000℃

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图 4 (SiC+Al₄C₃)/Al界面结合原子结构

Figure 4. Interface atomic structure between (SiC+Al₄C₃) and Al

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图 5 (SiC+Al₄C₃)/Al界面处各原子局域态密度：(a) C原子；(b) C原子附近Al原子；(c) 界面处Si原子；(d) 远离C原子的Al原子

Figure 5. Local densities of states of atoms at interface (SiC+Al₄C₃)/Al: (a) C atom; (b) C atom near Al atom; (c) Si atom at interface; (d) Al atom far from C atom

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图 6 (SiC+Al₄C₃)/Al界面差分电荷密度

Figure 6. Differential charge density of (SiC+Al₄C₃)/Al interface

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图 7 800~1000℃温度范围内纯Al在α-SiC基板上接触角随时间的变化

Figure 7. Variations of contact angle with time for molten Al on α-SiC substrate at 800–1000℃

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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

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表 2 SiC/Al和(SiC+Al₄C₃)/Al界面间距d₀和界面黏着功W_ad

Table 2. Ideal interface spacings d₀ and works of interfacial adhesion W_ad of SiC/Al and (SiC+Al₄C₃)/Al interface

Model	d₀ (Before optimization)/nm	d₀ (After optimization)/nm	W_ad/ (J·m⁻²)
SiC/Al	0.2	0.190	0.851
(SiC+Al₄C₃)/Al	0.2	0.183	1.231

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表 3 不同体系界面黏着功W_ad

Table 3. Works of adhesion of different interface systems

Model	This expriment W_ad/(J·m⁻²)	First principles W_ad/(J·m⁻²)	Other works W_ad/(J·m⁻²)
SiO₂/Al	—	—	0.956^[22]/1.066^[23]
SiC/Al	0.839	0.851	—
(SiC+Al₄C₃)/Al	1.377	1.231	1.402^[24]

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