Effect of Adding Intermediate Layers on the Interface Bonding Performance of WC-Co Diamond-Coated Cemented Carbide Tool Materials
Abstract
:1. Introduction
2. Results and Discussion
2.1. Interface Adhesion Work
2.2. Charge Density Difference Analysis
2.3. Analysis of the Density of States
3. Materials and Methods
3.1. Material Interface Model Construction Process
3.2. Material Interface Model Optimization
4. Conclusions
- (1)
- The adhesion work analysis of the interface models showed that compared with the interface model with no intermediate layers, the interface adhesion work between the diamond coating (DC) and WC-Co cemented carbide substrate increased significantly after the addition of TiC, TiN, CrN, and SiC intermediate layers; namely, the interface bonding performance of DCCC increased after the addition of the intermediate layer. Among the interface models with the TiC intermediate layer, DC/TiCTi/WC-Co had the lowest adhesion work, with a value of 4.630 J/m2. Among the interface models with the TiN intermediate layer, DC/TiNTi/WC-Co had the lowest adhesion work, with a value of 4.621 J/m2. Among the interface models with the CrN intermediate layer, DC/CrNCr/WC-Co had the lowest adhesion work, with a value of 4.673 J/m2. Among the interface models with the SiC intermediate layer, DC/SiCC-Si/WC-Co had the lowest adhesion work, with a value of 5.241 J/m2. The adhesion work values of the above four interface models were ranked in descending order as DC/SiCC-Si/WC-Co > DC/CrNCr/WC-Co > DC/TiCTi/WC-Co > DC/TiNTi/WC-Co. The improvement effects of four intermediate layers on the interface bonding properties of DCCC were ranked as SiC > CrN > TiC > TiN.
- (2)
- The charge density difference analysis showed that DCCC without intermediate layers had no charge transfer and no bonding between the atoms at the DC/GL interface and at the GL/WC-Co interface. Van der Waals forces combined the atoms at the interface with poor interface bonding performance. After adding the intermediate layers, the electron cloud between atoms at the interface overlapped to form a more stable chemical bond. Thus, the interface bonding performance was improved. The charge distributions of four interface models with a weak bonding effect after adding different intermediate layers were compared and analyzed. It was found that the charge overlap of atoms at the interface of the diamond/SiCC-Si/WC-Co interface model was significant, with the shortest bond length of 1.62 Å. The corresponding interatomic bonding effect at the interface was strong, and the interface bonding performance was the best. The corresponding bond length at the interface of the DC/TiNTi/WC-Co interface model was the longest, namely 4.11 Å. Thus, the corresponding interatomic bonding effect at the interface was weak, indicating the worst effect on improving the interface bonding performance.
- (3)
- The analysis of the density of states revealed that the density of states at the interface in DCCC without intermediate layers was low, and there were no formed resonance peaks. The interaction between atoms was weak. After adding the intermediate layer, resonance peaks were formed between atoms at the interface. The density of states of the atoms in the energy overlap region increased, enhancing the bonding force between the atoms at the interface and improved the interface bonding performance. After comparing and analyzing the density of states of four interface models with weak interfacial atomic forces after adding intermediate layers, it was shown that the energy region of the resonance peak formed by the density of states of the atoms at the interface of the DC/SiCC-Si/WC-Co interface model was the largest (−5–20 eV). The interatomic bonding strength was the strongest, and the interface bonding performance was the best. The energy region of the orbital resonance of the DC/TiNTi/WC-Co interface model was the smallest (−5–16 eV). The bonding between the atoms at the interface was the weakest, with the worst effect on improving the interface bonding performance.
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Conflicts of Interest
Sample Availability
References
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Interface Models | Interface | Eα/eV | Eβ/(eV) | Eα/β/(eV) | Aα/β/(Å2) | Wad/(J/m2) |
---|---|---|---|---|---|---|
Diamond/Graphite/WC-Co | Diamond/Graphite | −920.966 | −12,254.485 | −13,175.464 | 7.38 | 0.028 |
Graphite/WC-Co | −1842.669 | −11,331.522 | −13,175.464 | 2.758 | ||
Diamond/TiCTi/WC-Co | Diamond/TiCTi | −920.733 | −18,214.304 | −19,137.174 | 4.630 | |
TiCTi/WC-Co | −7803.415 | −11,331.491 | −19,137.174 | 4.915 | ||
Diamond/TiCC/WC-Co | Diamond/TiCC | −920.509 | −16,762.721 | −17,688.098 | 10.553 | |
TiCC/WC-Co | −6351.349 | −11,331.268 | −17,688.098 | 11.881 | ||
Diamond/TiNTi/WC-Co | Diamond/TiNTi | −920.719 | −18,568.229 | −19,491.080 | 4.621 | |
TiNTi/WC-Co | −8157.288 | −11,331.451 | −19,491.080 | 5.074 | ||
Diamond/TiNN/WC-Co | Diamond/TiNN | −920.586 | −17,234.426 | −18,159.032 | 8.713 | |
TiNN/WC-Co | −6825.187 | −11,331.474 | −18,159.032 | 5.139 | ||
Diamond/CrNCr/WC-Co | Diamond/CrNCr | −920.696 | −22,017.431 | −22,940.687 | 5.548 | |
CrNCr/WC-Co | −11,607.038 | −11,331.493 | −22,940.687 | 4.673 | ||
Diamond/CrNN/WC-Co | Diamond/CrNN | −920.601 | −19,820.510 | −20,744.788 | 7.970 | |
CrNN/WC-Co | −9410.965 | −11,331.394 | −20,744.788 | 5.264 | ||
Diamond/SiCC-Si/WC-Co | Diamond/SiCC-Si | −920.699 | −12,117.603 | −13,042.312 | 8.692 | |
SiCC-Si/WC-Co | −1708.362 | −11,331.532 | −13,042.312 | 5.241 | ||
Diamond/SiCSi-C/WC-Co | Diamond/SiCSi-C | −920.621 | −12,117.240 | −13,042.452 | 9.952 | |
SiCSi-C/WC-Co | −1708.763 | −11,331.532 | −13,042.452 | 5.553 |
Interlayer | Graphite | TiCTi | TiCC | TiNTi | TiNN | CrNCr | CrNN | SiCC-Si | SiCSi-C |
---|---|---|---|---|---|---|---|---|---|
Bond length of interface at diamond/interlayer (Å) | 4.05 | 2.14 | 1.45 | 2.15 | 1.59 | 1.97 | 1.69 | 1.62 | 1.51 |
Bond length of interface at interlayer/WC-Co (Å) | 5.06 | 4.01 | 1.97 | 4.11 | 3.97 | 4.05 | 3.86 | 3.91 | 3.67 |
Atomic Layer Number | WC(001)W Surface Energy/J·m−2 | TiC(111)Ti Surface Energy/J·m−2 | TiC(111)C Surface Energy/J·m−2 | TiN(111)Ti Surface Energy/ J·m−2 | TiN(111)N Surface Energy/ J·m−2 | CrN(111)Cr Surface Energy/ J·m−2 | CrN(111)N Surface Energy/ J·m−2 |
---|---|---|---|---|---|---|---|
3 | 3.356 | 1.798 | 7.532 | 1.966 | 4.513 | 3.287 | 3.149 |
5 | 3.460 | 1.826 | 7.791 | 2.108 | 4.017 | 3.458 | 2.969 |
7 | 3.431 | 1.892 | 8.069 | 2.034 | 3.910 | 3.427 | 2.915 |
9 | 3.414 | 1.935 | 8.060 | 2.029 | 3.922 | 3.423 | 2.912 |
11 | 3.409 | 1.952 | 8.040 | 2.002 | 3.957 | 3.422 | 2.905 |
Atomic Layer Number | Diamond (111) Surface Energy/ J·m−2 | SiC(111) Surface Energy/ J·m−2 | Atomic Layer Number | Graphite (001) Surface Energy/J·m−2 |
---|---|---|---|---|
4 | 3.356 | 1.798 | 1 | 0.0004 |
6 | 3.460 | 1.826 | 2 | 0.0012 |
8 | 3.431 | 1.892 | 3 | 0.0026 |
10 | 3.414 | 1.935 | 4 | 0.0037 |
12 | 3.409 | 1.952 | 5 | 0.0057 |
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Yang, J.; Yue, Y.; Lv, H.; Ren, B.; Zhang, Y. Effect of Adding Intermediate Layers on the Interface Bonding Performance of WC-Co Diamond-Coated Cemented Carbide Tool Materials. Molecules 2023, 28, 5958. https://doi.org/10.3390/molecules28165958
Yang J, Yue Y, Lv H, Ren B, Zhang Y. Effect of Adding Intermediate Layers on the Interface Bonding Performance of WC-Co Diamond-Coated Cemented Carbide Tool Materials. Molecules. 2023; 28(16):5958. https://doi.org/10.3390/molecules28165958
Chicago/Turabian StyleYang, Junru, Yanping Yue, Hao Lv, Baofei Ren, and Yuekan Zhang. 2023. "Effect of Adding Intermediate Layers on the Interface Bonding Performance of WC-Co Diamond-Coated Cemented Carbide Tool Materials" Molecules 28, no. 16: 5958. https://doi.org/10.3390/molecules28165958