无机材料学报 ›› 2022, Vol. 37 ›› Issue (6): 651-659.DOI: 10.15541/jim20210438
所属专题: 【虚拟专辑】计算材料
孙铭(), 邵溥真, 孙凯, 黄建华, 张强(
), 修子扬(
), 肖海英, 武高辉
收稿日期:
2021-07-12
修回日期:
2021-11-02
出版日期:
2022-06-20
网络出版日期:
2021-12-16
通讯作者:
张 强, 教授. E-mail: zhang_tsiang@hit.edu.cn;作者简介:
孙 铭(1998-), 女, 硕士研究生. E-mail: s1257973295@163.com
基金资助:
SUN Ming(), SHAO Puzhen, SUN Kai, HUANG Jianhua, ZHANG Qiang(
), XIU Ziyang(
), XIAO Haiying, WU Gaohui
Received:
2021-07-12
Revised:
2021-11-02
Published:
2022-06-20
Online:
2021-12-16
Contact:
ZHANG Qiang, professor. E-mail: zhang_tsiang@hit.edu.cn;About author:
SUN Ming (1998–), female, Master candidate. E-mail: s1257973295@163.com
Supported by:
摘要:
本研究采用基于密度泛函理论的第一性原理方法, 在广义梯度近似下, 分别建立了具有不同碳氧比的“铝/氧化石墨烯/铝(Al/GO/Al)”界面模型以及含缺陷“Al/GO/Al”三层界面模型。探讨了含氧官能团和单空位缺陷、双空位缺陷以及拓扑缺陷对还原氧化石墨烯增强铝基复合材料界面性质的影响。研究结果表明: 在“Al/GO/Al”界面模型中, 环氧基优于碳原子而与铝原子产生明显的电荷交互作用, 氧原子净电荷为-0.98 e, 铝原子净电荷为0.46 e, 环氧基有利于复合材料中还原氧化石墨烯与铝基体之间的界面结合。当缺陷存在时, 含缺陷的“Al/GO/Al”界面模型中缺陷处碳原子净电荷在-0.05 e至-0.38 e区间, 环氧基与碳原子之间存在较弱的相互作用, 与铝原子间相互作用明显较强。环氧基抑制了空位缺陷处碳原子与铝原子之间的反应, 可保护含空位还原氧化石墨烯中碳原子结构的完整性。本研究可为开发高性能Al/GO/Al基复合材料提供理论指导。
中图分类号:
孙铭, 邵溥真, 孙凯, 黄建华, 张强, 修子扬, 肖海英, 武高辉. RGO/Al复合材料界面性质第一性原理研究[J]. 无机材料学报, 2022, 37(6): 651-659.
SUN Ming, SHAO Puzhen, SUN Kai, HUANG Jianhua, ZHANG Qiang, XIU Ziyang, XIAO Haiying, WU Gaohui. First-principles Study on Interface of Reduced Graphene Oxide Reinforced Aluminum Matrix Composites[J]. Journal of Inorganic Materials, 2022, 37(6): 651-659.
图1 GO(Gr)原子模型与Al/GO(Gr)/Al界面模型
Fig. 1 GO(Gr) atomic model and Al/GO(Gr)/Al interface model (a) Gr atom model; (b-e) GO atomic models with C/O ratios of 24 : 1, 12 : 1, 8 : 1, and 6 : 1, respectively; (f) Al/Gr/Al interface model; (g-j) Al/GO/Al interface models with C/O ratios of 24 : 1, 12 : 1, 8:1, and 6 : 1, respectively
图2 含缺陷GO原子模型与含缺陷Al/GO/Al界面模型
Fig. 2 GO atom model and Al/GO/Al interface model both with defects (a) GO with single-vacancy defect; (b) GO with double-vacancy defect; (c) GO with Stone-Wales defect; (d) Al/GO/Al interface model with single-vacancy defect; (e) Al/GO/Al interface model with double- vacancy defect; (f) Al/GO/Al interface model with Stone-Wales defect
Interface model | EAl/GO(Gr)/Al/eV | Wad/(J·m-2) | Eint/(J·m-2) |
---|---|---|---|
Al/Gr/Al | -7790.9254 | 2.1894 | -2.1918 |
Al/GO(1)/Al | -8230.1766 | 2.8727 | -3.2239 |
Al/GO(2)/Al | -8668.9362 | 3.5572 | -4.1941 |
Al/GO(3)/Al | -9108.2092 | 4.2686 | -5.2290 |
表1 Al/GO(Gr)/Al界面能量计算结果
Table 1 Calculation results of energy at the interface of Al/GO(Gr)/Al interface model
Interface model | EAl/GO(Gr)/Al/eV | Wad/(J·m-2) | Eint/(J·m-2) |
---|---|---|---|
Al/Gr/Al | -7790.9254 | 2.1894 | -2.1918 |
Al/GO(1)/Al | -8230.1766 | 2.8727 | -3.2239 |
Al/GO(2)/Al | -8668.9362 | 3.5572 | -4.1941 |
Al/GO(3)/Al | -9108.2092 | 4.2686 | -5.2290 |
Atom | Location | s | p | Charge/e |
---|---|---|---|---|
Al | Interface | 1.28 | 1.70 | 0.02 |
C | Interface | 1.05 | 2.98 | -0.03 |
表2 Al/Gr/Al界面模型Mulliken布居分析
Table 2 Mulliken populations of Al/Gr/Al interface model
Atom | Location | s | p | Charge/e |
---|---|---|---|---|
Al | Interface | 1.28 | 1.70 | 0.02 |
C | Interface | 1.05 | 2.98 | -0.03 |
Atom | Location | s | p | Charge/e |
---|---|---|---|---|
Al | Location 1 | 1.04 | 1.50 | 0.46 |
Location 2 | 1.28 | 1.70 | 0.02 | |
O | Interface | 1.88 | 5.10 | -0.98 |
C | Interface | 1.05 | 2.97 | -0.03 |
表3 Al/GO/Al界面模型Mulliken布居分析
Table 3 Mulliken populations of Al/GO/Al interface model
Atom | Location | s | p | Charge/e |
---|---|---|---|---|
Al | Location 1 | 1.04 | 1.50 | 0.46 |
Location 2 | 1.28 | 1.70 | 0.02 | |
O | Interface | 1.88 | 5.10 | -0.98 |
C | Interface | 1.05 | 2.97 | -0.03 |
图8 不同缺陷Al/GO/Al界面模型中不同原子PDOS曲线
Fig. 8 PDOS for different atoms in Al/GO/Al interface models with different defects (a) PDOS for Al atom; (b) PDOS for C atom; (c) PDOS for O atom
图9 含缺陷的Al/GO/Al差分电荷密度
Fig. 9 Electron density difference of Al/GO/Al with different defects (a, b) Single-vacancy defect in YZ direction; (c, d) Single-vacancy defect in vertical Z direction; (e, f) Double-vacancy defect in YZ direction; (g, h) Double-vacancy defect in vertical Z direction; (I, j) Stone-Wales defect in YZ direction; (k, l) Stone-sWales defect in vertical Z direction
Model | Atom | Position | s | p | Charge /e |
---|---|---|---|---|---|
SV | Al | Al1 | 1.05 | 1.47 | 0.48 |
Al2 | 1.02 | 1.58 | 0.41 | ||
Al3 | 1.22 | 1.65 | 0.13 | ||
O | O | 1.87 | 5.12 | -0.99 | |
C | C1 | 1.24 | 3.13 | -0.38 | |
C2-C3 | 1.10-1.19 | 2.97-2.91 | -0.07- -0.10 | ||
DV | Al | Al1 | 1.05 | 1.47 | 0.48 |
Al2 | 1.22 | 1.63 | 0.15 | ||
Al3 | 1.22 | 1.71 | 0.07 | ||
O | O | 1.87 | 5.12 | -0.99 | |
C | C1 | 1.20 | 2.94 | -0.14 | |
C2-C4 | 1.06-1.18 | 2.99-2.91 | -0.05- -0.09 | ||
SW | Al | Al1 | 1.05 | 1.45 | 0.50 |
Al2 | 1.07 | 1.60 | 0.33 | ||
Al3 | 1.22 | 1.68 | 0.10 | ||
O | O | 1.87 | 5.12 | -0.99 | |
C | C1 | 1.15 | 3.09 | -0.24 | |
C2 | 1.08 | 3.04 | -0.12 |
表4 含缺陷Al/GO/Al布居分析
Table 4 Mulliken populations of Al/GO/Al with defects
Model | Atom | Position | s | p | Charge /e |
---|---|---|---|---|---|
SV | Al | Al1 | 1.05 | 1.47 | 0.48 |
Al2 | 1.02 | 1.58 | 0.41 | ||
Al3 | 1.22 | 1.65 | 0.13 | ||
O | O | 1.87 | 5.12 | -0.99 | |
C | C1 | 1.24 | 3.13 | -0.38 | |
C2-C3 | 1.10-1.19 | 2.97-2.91 | -0.07- -0.10 | ||
DV | Al | Al1 | 1.05 | 1.47 | 0.48 |
Al2 | 1.22 | 1.63 | 0.15 | ||
Al3 | 1.22 | 1.71 | 0.07 | ||
O | O | 1.87 | 5.12 | -0.99 | |
C | C1 | 1.20 | 2.94 | -0.14 | |
C2-C4 | 1.06-1.18 | 2.99-2.91 | -0.05- -0.09 | ||
SW | Al | Al1 | 1.05 | 1.45 | 0.50 |
Al2 | 1.07 | 1.60 | 0.33 | ||
Al3 | 1.22 | 1.68 | 0.10 | ||
O | O | 1.87 | 5.12 | -0.99 | |
C | C1 | 1.15 | 3.09 | -0.24 | |
C2 | 1.08 | 3.04 | -0.12 |
图10 含缺陷的GO原子模型和相应的差分电荷密度
Fig. 10 GO atom model with defects (a-c) and corresponding electron density difference (d-f) at the interface of Al/GO/Al model (a, d) Single-vacancy; (b, e) Double-vacancy; (c, f) Stone-Wales defects
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