First-Principles Calculations of Interfacial Structure and Properties between WC Substrate and TiN Coating Based on Density Functional Theory
Source abstract
Abstract
The excellent adhesion strength between the substrate and coating in the field of cemented carbide-coated tools is the crux of ensuring the durability of coated tools. The TiN coating is often used as a bonding layer to improve the bonding strength between the substrate and outer coating. Insights into detailed information on the interfacial properties between substrate and coating are essential for developing coating structures with optimal adhesion properties. Therefore, first-principles calculations were used to investigate the anisotropy of the elastic characteristics of WC and TiN as well as the bonding mechanism at the interface. The findings demonstrate that WC and TiN bulks have different symmetries in their anisotropy of elastic characteristics. WC(0001) and TiN(111) slabs can be well-lattice matched thanks to the low lattice mismatch ratio (2.7%). The HCP stacking mode has larger bonding energy than the OT and hole stacking modes in the interface structure with identical terminating atoms. The C-HCP-Ti interface forms covalent and ionic bonds, which is thermodynamically stable (γ = −1.127 J/m2) and has the highest bonding strength (Wad = 8.899 J/m2) among all interface structures. The results of this study provide a practical perspective for improving the mechanical properties of cemented carbide-coated tools.
Source: crossref · Quality: baseline
Research context
OpenAlex topics: Advanced materials and composites · Metal and Thin Film Mechanics · Advanced ceramic materials synthesis
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Key Laboratory of Advanced Technologies of Materials, Ministry of Education, School of Materials Science and Engineering, Southwest Jiaotong University, Chengdu 610031, China
Shanghai Key Laboratory of Materials Laser Processing and Modification, School of Materials Science and Engineering, Shanghai Jiao Tong University, Shanghai 200240, China
Funding
Sichuan Science and Technology Program
References (39)
Show source-provided references
1. Cemented carbide microstructures: A review10.1016/j.ijrmhm.2018.12.004 ↗
2. A short and facile process to synthesize WC-Co cemented carbides10.1016/j.ijrmhm.2020.105288 ↗
3. Potential of niobium carbide application as the hard phase in cutting tool substrate10.1016/j.ijrmhm.2017.09.017 ↗
4. Effect of (Cr0.8V0.2)2(C,N) addition on microstructure and mechanical properties of WC–8Co cemented carbides10.1016/j.ijrmhm.2014.07.012 ↗
5. Preparation and properties of the VC/Cr3C2/TaC doped ultrafine WC-Co tool material by spark plasma sintering10.1016/j.jallcom.2019.152598 ↗
6. Hard coatings for cutting applications: Physical vs. chemical vapor deposition and future challenges for the coatings community10.1016/j.surfcoat.2021.127949 ↗
7. Limiting conditions for application of PVD (TiAlN) and CVD (TiCN/Al2O3/TiN) coated cemented carbide grades in the turning of hardened steels10.1016/j.wear.2018.10.007 ↗
8. Oxidation resistance of TiN, CrN, TiAlN and CrAlN coatings deposited by lateral rotating cathode arc10.1016/j.tsf.2009.03.038 ↗
9. Mechanical and structural properties of various alloyed TiAlN-based hard coatings10.1016/j.surfcoat.2005.02.065 ↗
10. Microstructure and properties of TiCrN coatings by arc ion plating10.1179/1743294415Y.0000000039 ↗
11. Microstructure and Tribological Properties of Cathodic Arc Ion Plated TiAlN and TiSiN Coatings at High Temperatures10.1115/1.4039135 ↗
12. Correlation between microstructure evolution and high temperature properties of TiAlSiN hard coatings with different Si and Al content10.1016/j.apsusc.2014.06.057 ↗
13. Mechanical property and tribological performance of AlTiSiN and AlTiBN hard coatings using ternary alloy targets10.1016/j.surfcoat.2018.01.077 ↗
14. Strategy for achieving high-performance PVD nano-multilayered AlTiN/TiN coated milling tool: Fine platelet-grained WC–Co substrate and interface regulation10.1016/j.surfcoat.2022.128265 ↗
15. Cutting performances and the related characteristics of CVD coated hardmetal inserts changed by post-treatments10.1016/j.ijrmhm.2017.10.003 ↗
16. The effect of magnetic field configuration on structural and mechanical properties of TiN coatings deposited by HiPIMS and dcMS10.1016/j.surfcoat.2020.126572 ↗
17. Effect on PVD coated cemented carbide inserts cutting performance of micro-blasting and lapping of their substrates10.1016/j.surfcoat.2005.02.119 ↗
18. Cutting performance improvement of MTCVD coated cemented carbide inserts via appropriate heat treatment10.1016/j.cirp.2020.04.022 ↗
19. Adhesion and diffusion at TiN/TiO2 interfaces: A first principles study10.1016/j.commatsci.2016.11.017 ↗
20. Investigation on WC/TiC interface relationship in wear-resistant coating by first-principles10.1016/j.surfcoat.2016.08.025 ↗
21. Modeling study of adhesion in the TiN/Ti, TiN/ZrN, TiN/Ti/ZrN, and TiN/Zr/ZrN layered systems10.1080/00218464.2018.1488217 ↗
22. Investigation on the interface characteristic between TiN and diamond by first-principles calculation10.1016/j.diamond.2020.108023 ↗
23. First-principles calculations on bonding characteristic and electronic property of TiC(111)/TiN (111) interface10.1016/j.matdes.2016.09.053 ↗
24. Improvement of coating adhesion on cemented carbide tools by plasma etching10.1007/s40430-016-0545-3 ↗
25. Adhesion at cerium doped metal-ceramic α-Fe/WC interface: A first-principles calculation10.1016/j.jre.2018.11.009 ↗
26. Adhesion and fracture toughness at α-Ti(0001)/TiC(111): A first-principles investigation10.1016/j.apsusc.2013.09.058 ↗
27. Interface relationship between TiN and Ti substrate by first-principles calculation10.1016/j.commatsci.2018.08.028 ↗
28. ELATE: An open-source online application for analysis and visualization of elastic tensors10.1088/0953-8984/28/27/275201 ↗
29. Ordering of Sphere Forming SISO Tetrablock Terpolymers on a Simple Hexagonal Lattice10.1021/ma202196c ↗
30. High-throughput electronic band structure calculations: Challenges and tools10.1016/j.commatsci.2010.05.010 ↗
31. Dislocation–grain boundary interaction in ‹111› textured thin metal films10.1016/j.actamat.2010.05.037 ↗
32. The effect of carbide and nitride additions on the heterogeneous nucleation behavior of liquid iron10.1007/BF02642799 ↗
33. Nonconvergence of surface energies obtained from thin-film calculations10.1103/PhysRevB.49.16798 ↗
34. Interfacial properties and electron structure of Al/B4C interface: A first-principles study10.1016/j.jnucmat.2016.06.015 ↗
35. Adhesion, stability, and bonding at metal/metal-carbide interfaces: Al/WC10.1016/S0039-6028(01)01811-8 ↗
36. Theoretical calculations on the adhesion, stability, electronic structure, and bonding of Fe/WC interface10.1016/j.apsusc.2011.01.072 ↗
37. Bonding mechanism study of active Ti element and α-Al2O3 by using first-principle calculation10.1016/j.jallcom.2019.153070 ↗
38. Structure and properties of YAlO3/NbC heterogeneous nucleation interface: First principles calculation and experimental research10.1016/j.jallcom.2018.09.262 ↗
39. Extracting convergent surface energies from slab calculations10.1088/0953-8984/8/36/005 ↗