Interfacial Stability of TiC/γ-Fe in TiC/316L Stainless Steel Composites Prepared by Selective Laser Melting: First Principles and Experiment
Abstract
:1. Introduction
2. Computational and Experimental Procedure
3. Results and Discussion
3.1. Experiment
3.2. Calculation and Simulation
3.2.1. Bulk and Surface Properties
Bulk Properties of TiC and γ-Fe
Surface Energy
3.2.2. Properties of the TiC/γ-Fe Interface
TiC (001) and γ-Fe (001) Interface
Adhesion Work
Interface Stability
Electronic Structure and Bonding
4. Analysis on TiC as Heterogeneous Nucleation of γ-Fe
5. Conclusions
- (1)
- The on-site interfaces have larger adhesion work and smaller interfacial energy compared with bridge-sited interfaces. The Ti centre interfaces also have larger adhesion work and smaller interfacial energy compared with C centre interfaces. Thus, the Fe-on-Ti centre interface is more stable with largest adhesion work (3.87 J/m2) and smallest interfacial energy (0.04 J/m2).
- (2)
- The interfacial energy of the Fe-on-Ti centre interface of TiC (001)/γ-Fe (001) is smaller than that of solid–liquid interface between the γ-Fe/Fe. The TiC particles can act as heterogeneous nucleation substrates for γ-Fe grains from crystallography.
- (3)
- The chemical bonding of Fe-on-C centre interface have metal characteristics. The interfacial bonding of Fe-on-Ti centre is mainly obvious Fe–C covalent bonding and shows the strongest adhesion strength.
Author Contributions
Funding
Conflicts of Interest
References
- AlMangour, B.; Grzesiak, D.; Borkar, T.; Yang, J. Densification behavior, microstructural evolution, and mechanical properties of TiC/316L stainless steel nanocomposites fabricated by selective laser melting. Mater. Des. 2018, 138, 119–128. [Google Scholar] [CrossRef]
- Dutta Majumdar, J.; Kumar, A.; Li, L. Direct laser cladding of SiC dispersed AISI 316L stainless steel. Tribol. Int. 2009, 42, 750–753. [Google Scholar] [CrossRef]
- Jankauskas, V.; Antonov, M.; Varnauskas, V.; Skirkus, R.; Goljandin, D. Effect of WC grain size and content on low stress abrasive wear of manual arc welded hardfacings with low-carbon or stainless steel matrix. Wear 2015, 328–329, 378–390. [Google Scholar] [CrossRef]
- Sulima, I.; Jaworska, L.; Figiel, P. Influence of Processing Parameters and Different Content of Tib2 Ceramics on the Properties of Composites Sintered by High Pressure -High Temperature (HP-HT) Method. Arch. Metall. Mater. 2014, 59, 205–209. [Google Scholar] [CrossRef]
- Wang, Z.; Zhou, X.; Zhao, G. Microstructure and formation mechanism of in-situ TiC-TiB2/Fe composite coating. T. Nonferr. Metal. Soc. 2008, 18, 831–835. [Google Scholar]
- Kruth, J.; Froyen, L.; Van Vaerenbergh, J.; Mercelis, P.; Rombouts, M.; Lauwers, B. Selective laser melting of iron-based powder. J. Mater. Process. Technol. 2004, 149, 616–622. [Google Scholar] [CrossRef]
- Zhao, Z.; Li, J.; Bai, P.; Qu, H.; Liang, M.; Liao, H.; Wu, L.; Huo, P.; Liu, H.; Zhang, J. Microstructure and Mechanical Properties of TiC-Reinforced 316L Stainless Steel Composites Fabricated Using Selective Laser Melting. Metal 2019, 9, 267. [Google Scholar] [CrossRef] [Green Version]
- Zhao, Z.; Bai, P.; Du, W.; Liu, B.; Pan, D.; Das, R.; Liu, C.; Guo, Z. An overview of graphene and its derivatives reinforced metal matrix composites: Preparation, properties and applications. Carbon 2020, 170, 302–326. [Google Scholar] [CrossRef]
- Dong, N.; Zhang, C.; Liu, H.; Fan, G.; Fang, X.; Han, P. Effects of different alloying additives X (X = Si, Al, V, Ti, Mo, W, Nb, Y) on the adhesive behavior of Fe/Cr2O3 interfaces: A first-principles study. Comp. Mater. Sci. 2015, 109, 293–299. [Google Scholar] [CrossRef]
- Chen, L.; Li, Y.; Peng, J.; Sun, L.; Li, B.; Wang, Z.; Zhao, S. A comparable study of Fe//MCs (M = Ti, V) interfaces by first-principles method: The chemical bonding, work of adhesion and electronic structures. J. Phys. Chem. Solids 2020, 138, 109292. [Google Scholar] [CrossRef]
- Zhao, Z.; Zhao, W.; Bai, P.; Wu, L.; Huo, P. The interfacial structure of Al/Al4C3 in graphene/Al composites prepared by selective laser melting: First-principles and experimental. Mater. Lett. 2019, 255, 126559. [Google Scholar] [CrossRef]
- Zhang, K.; Zhan, Y. Adhesion strength and stability of Cu(111)/TiC(111) interface in composite coatings by first principles study. Vacuum 2019, 165, 215–222. [Google Scholar] [CrossRef]
- Zhuo, Z.; Mao, H.; Xu, H.; Fu, Y. Density functional theory study of Al/NbB2 heterogeneous nucleation interface. Appl. Surf. Sci. 2018, 456, 37–42. [Google Scholar] [CrossRef]
- Segall, M.; Lindan, P.; Probert, M.; Pickard, C.; Hasnip, P.; Clark, S.; Payne, M. First-principles simulation: Ideas, illustrations and the CASTEP code. J. Phys. Condens. Matter. 2002, 14, 2717–2744. [Google Scholar] [CrossRef]
- Vanderbilt, D. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys. Rev. B 1990, 41, 7892–7895. [Google Scholar] [CrossRef] [PubMed]
- Saib, S.; Bouarissa, N. Electronic properties of GaN at high-pressure from local density and generalized gradient approximations. Comp. Mater. Sci. 2006, 37, 613–617. [Google Scholar] [CrossRef]
- Pfrommer, B.; Côté, M.; Louie, S.; Cohen, M. Relaxation of Crystals with the Quasi-Newton Method. J. Comput. Phys. 1997, 131, 233–240. [Google Scholar] [CrossRef] [Green Version]
- Rui, L.; Yin, X.; Feng, K.; Rui, X. First-principles calculations on Mg/TiB2 interfaces. Comp. Mater. Sci. 2018, 149, 373–378. [Google Scholar]
- Chung, S.; Ha, H.; Jung, W.; Byun, J. An ab Initio Study of the Energetics for Interfaces between Group V Transition Metal Carbides and bcc Iron. ISIJ Int. 2006, 46, 1523–1531. [Google Scholar] [CrossRef] [Green Version]
- Xiong, H.; Zhang, H.; Dong, J. Adhesion strength and stability of TiB2/TiC interface in composite coatings by first principles calculation. Comp. Mater. Sci. 2017, 127, 244–250. [Google Scholar] [CrossRef]
- Siegel, D.; Hector, L.; Adams, J. First-principles study of metal–carbide/nitride adhesion: Al/VC vs. Al/VN. Acta Mater. 2002, 50, 619–631. [Google Scholar] [CrossRef]
- Mao, J.; Li, S.; Zhang, Y.; Chu, X.; Yang, Z. The stability of TiC surfaces in the environment with various carbon chemical potential and surface defects. Appl. Surf. Sci. 2016, 386, 202–209. [Google Scholar] [CrossRef]
- Yang, J.; Zhang, P.; Zhou, Y.; Guo, J.; Ren, X.; Yang, Y.; Yang, Q. First-principles study on ferrite/TiC heterogeneous nucleation interface. J. Alloys Comp. 2013, 556, 160–166. [Google Scholar] [CrossRef]
- Boettger, J. Nonconvergence of surface energies obtained from thin-film calculations. Phys. Rev. B 1994, 49, 16798–16800. [Google Scholar] [CrossRef] [PubMed]
- Wang, C.; Wang, C. Ni/Ni3Al interface: A density functional theory study. Appl. Surf. Sci. 2009, 255, 3669–3675. [Google Scholar] [CrossRef]
- Rose, J.; Ferrante, J.; Smith, J. Universal Binding Energy Curves for Metals and Bimetallic Interfaces. Phys. Rev. Lett. 1981, 47, 675–678. [Google Scholar] [CrossRef]
- Xiong, H.; Zhang, H.; Zhang, H.; Zhou, Y. Effects of alloying elements X (X = Zr, V, Cr, Mn, Mo, W, Nb, Y) on ferrite/TiC heterogeneous nucleation interface: First-principles study. J. Iron Steel Res. Int. 2017, 24, 328–334. [Google Scholar] [CrossRef]
- Jiang, Q.; Lu, H. Size dependent interface energy and its applications. Surf. Sci. Rep. 2008, 63, 427–464. [Google Scholar] [CrossRef]
- AlMangour, B.; Grzesiak, D.; Yang, J. Scanning strategies for texture and anisotropy tailoring during selective laser melting of TiC/316L stainless steel nanocomposites. J. Alloys Comp. 2017, 728, 424–435. [Google Scholar] [CrossRef]
Phases | Method | A (nm) | V0 (nm3) | B (GPa) | ΔH (eV/atom) |
---|---|---|---|---|---|
γ-Fe | GGAthis work | 0.3445 | 4.0885 | 306 | / |
LDAthis work | 0.3395 | 4.0636 | 301 | ||
GGA [9] | 0.3448 | 4.1010 | 314.7 | / | |
Exp [19] | 0.3450 | 4.1060 | / | / | |
TiC | GGAthis work | 0.4328 | 8.107 | 248 | −0.82 |
LDAthis work | 0.4258 | 7.719 | 264 | −0.88 | |
GGA [20] | 0.4320 | 8.128 | 249 | −0.76 | |
GGA [21] | 0.4343 | 8.192 | / | / |
Surface | Termination | Interlayer | Slab Thickness (N) | |||
---|---|---|---|---|---|---|
3 | 5 | 7 | 9 | |||
γ-Fe (001) | Fe | Δ1–2 | −4.73 | −2.06 | −2.21 | 0.39 |
Δ2–3 | −0.93 | −0.62 | −0.7 | |||
Δ3–4 | 0.23 | 1.63 | ||||
Δ4–5 | 0.58 | |||||
TiC (001) | C centre | Δ1–2 | −4.19 | −4.82 | −5.50 | −5.55 |
Δ2–3 | −0.90 | −0.14 | −0.81 | |||
Δ3–4 | −1.98 | −2.21 | ||||
Δ4–5 | −1.67 | |||||
TiC (001) | Ti centre | Δ1–2 | 0.81 | 1.04 | 1.62 | 1.08 |
Δ2–3 | −1.40 | −2.89 | −3.25 | |||
Δ3–4 | −0.99 | −0.99 | ||||
Δ4–5 | −1.98 |
Layer (N) | Surface Energy (J/m2) | ||
---|---|---|---|
γ-Fe (001) | TiC (001) | ||
C Centre Site | Ti Centre Site | ||
3 | 2.353 | 2.20 | 2.19 |
5 | 3.048 | 1.72 | 1.68 |
7 | 3.046 | 1.71 | 1.68 |
9 | 3.046 | 1.71 | 1.67 |
Termination | Stacking Sequences | After Full Relaxation | ||
---|---|---|---|---|
d0 (nm) | Wad (J/m2) | γint (J/m2) | ||
C centre | on | 0.264 | 3.65 | 0.26 |
bridge | 0.266 | 3.03 | 0.89 | |
Ti centre | on | 0.183 | 3.87 | 0.04 |
bridge | 0.263 | 2.93 | 0.94 |
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Bai, P.; Wang, Q.; Zhao, Z.; Du, W.; Liang, M.; Liao, H.; Li, Y.; Zhang, L.; Han, B.; Li, J. Interfacial Stability of TiC/γ-Fe in TiC/316L Stainless Steel Composites Prepared by Selective Laser Melting: First Principles and Experiment. Metals 2020, 10, 1225. https://doi.org/10.3390/met10091225
Bai P, Wang Q, Zhao Z, Du W, Liang M, Liao H, Li Y, Zhang L, Han B, Li J. Interfacial Stability of TiC/γ-Fe in TiC/316L Stainless Steel Composites Prepared by Selective Laser Melting: First Principles and Experiment. Metals. 2020; 10(9):1225. https://doi.org/10.3390/met10091225
Chicago/Turabian StyleBai, Peikang, Qin Wang, Zhanyong Zhao, Wenbo Du, Minjie Liang, Haihong Liao, Yuxin Li, Lizheng Zhang, Bing Han, and Jing Li. 2020. "Interfacial Stability of TiC/γ-Fe in TiC/316L Stainless Steel Composites Prepared by Selective Laser Melting: First Principles and Experiment" Metals 10, no. 9: 1225. https://doi.org/10.3390/met10091225