Book contents
- Computational Design of Engineering Materials
- Computational Design of Engineering Materials
- Copyright page
- Dedication
- Contents
- Foreword
- Preface
- Acknowledgments
- 1 Introduction
- 2 Fundamentals of Atomistic Simulation Methods
- 3 Fundamentals of Mesoscale Simulation Methods
- 4 Fundamentals of Crystal Plasticity Finite Element Method
- 5 Fundamentals of Computational Thermodynamics and the CALPHAD Method
- 6 Fundamentals of Thermophysical Properties
- 7 Case Studies on Steel Design
- 8 Case Studies on Light Alloy Design
- 9 Case Studies on Superalloy Design
- 10 Case Studies on Cemented Carbide Design
- 11 Case Studies on Hard Coating Design
- 12 Case Studies on Energy Materials Design
- 13 Summary and Future Development of Materials Design
- Book part
- Index
- Plate Section (PDF Only)
- References
11 - Case Studies on Hard Coating Design
Published online by Cambridge University Press: 29 June 2023
Book contents
- Computational Design of Engineering Materials
- Computational Design of Engineering Materials
- Copyright page
- Dedication
- Contents
- Foreword
- Preface
- Acknowledgments
- 1 Introduction
- 2 Fundamentals of Atomistic Simulation Methods
- 3 Fundamentals of Mesoscale Simulation Methods
- 4 Fundamentals of Crystal Plasticity Finite Element Method
- 5 Fundamentals of Computational Thermodynamics and the CALPHAD Method
- 6 Fundamentals of Thermophysical Properties
- 7 Case Studies on Steel Design
- 8 Case Studies on Light Alloy Design
- 9 Case Studies on Superalloy Design
- 10 Case Studies on Cemented Carbide Design
- 11 Case Studies on Hard Coating Design
- 12 Case Studies on Energy Materials Design
- 13 Summary and Future Development of Materials Design
- Book part
- Index
- Plate Section (PDF Only)
- References
Summary
In Chapter 11, first an introduction to cutting tools is presented, followed by case studies for two hard coatings. For the TiAlN PVD coating case, we describe how to adjust the formation of metastable phase, select the deposition temperature, and manipulate microstructure to obtain desired mechanical properties through first-principles calculations and thermodynamic calculations. The deposition of the TiAlN/TiN and TiAlN/ZrN multilayer guided by first-principles calculations is also briefly mentioned. For the TiCN CVD coating, we demonstrate that computed CVD phase diagrams can accurately describe phases and their compositions under the given temperature, total pressure, and pressures of various gases. Subsequently, computational fluid dynamics (CFD) is used to provide temperature field, velocity, and distributions of various gases inside the CVD reactor. From that information, calculations-designed experiments were conducted and TiCN coatings were deposited highly efficiently. These simulation-driven designs for the hard coatings have found industrial applications in just two years, much quicker compared to the costly experimental approach.
Keywords
- Type
- Chapter
- Information
- Computational Design of Engineering MaterialsFundamentals and Case Studies, pp. 370 - 401Publisher: Cambridge University PressPrint publication year: 2023
References
Anders, A. (2008) Cathodic Arcs from Fractal Spots to Energetic Condensation. New York: Springer.CrossRefGoogle Scholar
Andersson, J.-O., Helander, T., Höglund, L., Shi, P. F., and Sundman, B. (2002) Thermo-Calc & DICTRA, computational tools for materials science. CALPHAD, 26(2), 273–312.CrossRefGoogle Scholar
Attari, V., Cruzado, A., and Arroyave, R. (2019) Exploration of the microstructure space in TiAlZrN ultra-hard nanostructured coatings. Acta Materialia, 174, 459–476.CrossRefGoogle Scholar
Barnett, S. A., and Shinn, M. (1994) Plastic and elastic properties of compositionally modulated thin films. Annual Review of Materials Science, 24(1), 481–511.CrossRefGoogle Scholar
Bobzin, K. (2017) High-performance coatings for cutting tools. CIRP Journal of Manufacturing Science and Technology, 18, 1–9.CrossRefGoogle Scholar
Buchinger, J., Koutná, N., Chen, Z., et al. (2019) Toughness enhancement in TiN/WN superlattice thin films. Acta Materialia, 172, 18–29.CrossRefGoogle Scholar
Cahn, J. W. (1961) On spinodal decomposition. Acta Metallurgica, 9(9), 795–801.CrossRefGoogle Scholar
Cantor, B., and Cahn, R. W. (1976) Metastable alloy phases by co-sputtering. Acta Metallurgica, 24, 845–852.CrossRefGoogle Scholar
Chang, K. K., Music, D., to Baben, M., Lange, D., Bolvardi, H., and Schneider, J. M. (2016) Modeling of metastable phase formation diagrams for sputtered thin films. Science and Technology of Advanced Materials, 17(1), 210–219.CrossRefGoogle ScholarPubMed
Chang, K. K., to Baben, M., Music, D., Lange, D., Bolvardi, H., and Schneider, J. M. (2015) Estimation of the activation energy for surface diffusion during metastable phase formation. Acta Materialia, 98, 135–140.CrossRefGoogle Scholar
Chase, M. W. (1998) NIST-JANAF Thermochemical Tables, fourth edition. Woodbury: American Chemical Society and the American Institute of Physics for the National Institute of Standards and Technology.Google Scholar
Chawla, V., Holec, D., and Mayrhofer, P. H. (2013) Stabilization criteria for cubic AlN in TiN/AlN and CrN/AlN bi-layer systems. Journal of Physics D: Applied Physics, 46(4), 045305.CrossRefGoogle Scholar
Chawla, V., Holec, D., and Mayrhofer, P. H. (2014) The effect of interlayer composition and thickness on the stabilization of cubic AlN in AlN/Ti–Al–N superlattices. Thin Solid Films, 565, 94–100.CrossRefGoogle Scholar
Chen, L., Du, Y., Mayrhofer, P. H., Wang, S. Q., and Li, J. (2008) The influence of age-hardening on turning and milling performance of Ti–Al–N coated inserts. Surface and Coatings Technology, 202(21), 5158–5161.CrossRefGoogle Scholar
Deng, J. L., Cheng, L. F., Hong, Z. L., Su, K. H., and Zhang, L. T. (2012) Thermodynamics of the production of condensed phases in the chemical vapor deposition process of zirconium diboride with ZrCl4–BCl3–H2 precursors. Thin Solid Films, 520, 2331–2335.CrossRefGoogle Scholar
Einstein, A. (1908) Elementare Theorie der Brownschen Bewegung. Zeitschrift f?r Elektrochemie und Angewandte Physikalische Chemie, 14(17), 235–239.CrossRefGoogle Scholar
Euchner, H., and Mayrhofer, P. H. (2015) Vacancy-dependent stability of cubic and wurtzite Ti1–xAlxN. Surface and Coatings Technology, 275, 214–218.CrossRefGoogle Scholar
Favre, A. J. A. (1992) Formulation of the statistical equations of turbulent flows with variable density, in Gatski, T. B., Speziale, C. G., and Sarkar, S. (eds), Studies in Turbulence. New York: Springer, 324–341.CrossRefGoogle Scholar
Frisk, K., Zackrisson, J., Jansson, B., and Markström, A. (2004) Experimental investigation of the equilibrium composition of titanium carbonitride and analysis using thermodynamic modeling. Zeitschrift für Metallkunde, 95(11), 987–992.CrossRefGoogle Scholar
Hans, M., Music, D., Chen, Y.-T., et al. (2017) Crystallite size-dependent metastable phase formation of TiAlN coatings. Scientific Reports, 7(1), 16096.CrossRefGoogle ScholarPubMed
Holec, D., Rovere, F., Mayrhofer, P. H., and Barna, P. B. (2010) Pressure-dependent stability of cubic and wurtzite phases within the TiN–AlN and CrN–AlN systems. Scripta Materialia, 62(6), 349–352.CrossRefGoogle Scholar
Holec, D., Zhou, L. C., Rachbauer, R., and Mayrhofer, P. H. (2013) Alloying-related trends from first principles: An application to the Ti–Al–X–N system. Journal of Applied Physics, 113, 113510.CrossRefGoogle Scholar
Holec, D., Zhou, L. C., Riedl, H., et al. (2017) Atomistic modeling-based design of novel materials. Advanced Engineering Materials, 19(4), 1600688.CrossRefGoogle Scholar
Holleck, H., and Schier, V. (1995) Multilayer PVD coatings for wear protection. Surface and Coatings Technology, 76–77(0), 328–336.CrossRefGoogle Scholar
Hörling, A., Hultman, L., Odén, M., Sjölén, J., and Karlsson, L. (2002) Thermal stability of arc evaporated high aluminum-content Ti1–xAlxN thin films. Journal of Vacuum Science and Technology A, 20(5), 1815–1823.CrossRefGoogle Scholar
Hugosson, H. W., Högberg, H., Algren, M., Rodmar, M., and Selinder, T. I. (2003) Theory of the effects of substitutions on the phase stabilities of Ti1−xAlxN. Journal of Applied Physics, 93(8), 4505–4511.CrossRefGoogle Scholar
Ivashchenko, V. I., Veprek, S., Argon, A. S., et al. (2015) First-principles quantum molecular calculations of structural and mechanical properties of TiN/SiNx heterostructures, and the achievable hardness of the nc-TiN/SiNx nanocomposites. Thin Solid Films, 578, 83–92.CrossRefGoogle Scholar
Ivashchenko, V. I., Veprek, S., Turchi, P. E. A., et al. (2014) First-principles molecular dynamics investigation of thermal and mechanical stability of the TiN(001)/AlN and ZrN(001)/AlN heterostructures. Thin Solid Films, 564, 284–293.CrossRefGoogle Scholar
Koehler, J. S. (1970) Attempt to design a strong solid. Physical Review B, 2(2), 547–551.CrossRefGoogle Scholar
Li, D. J., Cao, M., Deng, X. Y., Sun, X., Chang, W. H., and Lau, W. M. (2007) Multilayered coatings with alternate ZrN and TiAlN superlattices. Applied Physics Letters, 91(25), 251908.CrossRefGoogle Scholar
Lin, Z. S., and Bristowe, P. D. (2007) Microscopic characteristics of the Ag(111)/ZnO(0001) interface present in optical coatings. Physical Review B, 75(20), 205423.CrossRefGoogle Scholar
Lind, H., Pilemalm, R., Rögstrom, L., et al. (2014) High temperature phase decomposition in TixZryAlzN. AIP Advances, 4(12), 127147.CrossRefGoogle Scholar
Liu, S. D., Chang, K. K., Mráz, S., et al. (2019) Modeling of metastable phase formation for sputtered Ti1-xAlxN thin films. Acta Materialia, 165, 615–625.CrossRefGoogle Scholar
Madan, A., Kim, I. W., Cheng, S. C., Yashar, P., Dravid, V. P., and Barnett, S. A. (1997) Stabilization of cubic AlN in epitaxial AlN/TiN superlattices. Physical Review Letters, 78(9), 1743–1746.CrossRefGoogle Scholar
Marten, T., Isaev, E. I., Alling, B., Hultman, L., and Abrikosov, I. A. (2010) Single-monolayer SiNx embedded in TiN: a first-principles study. Physical Review B, 81(21), 212102.CrossRefGoogle Scholar
Martin, P. M. (2010) Handbook of Deposition Technologies for Films and Coatings: Science, Applications and Technology. Norwich: William Andrew.Google Scholar
Mayrhofer, P. H., Hörling, A., Karlsson, L., et al. (2003) Self-organized nanostructures in the Ti–Al–N system. Applied Physics Letters, 83(10), 2049–2051.CrossRefGoogle Scholar
Mayrhofer, P. H., Music, D., and Schneider, J. M. (2006) Influence of the Al distribution on the structure, elastic properties, and phase stability of supersaturated Ti1–xAlxN. Journal of Applied Physics, 100(9), 094906.CrossRefGoogle Scholar
Münz, W. D. (1986) Titanium aluminum nitride films: a new alternative to TiN coatings. Journal of Vacuum Science and Technology A, 4(6), 2717–2725.CrossRefGoogle Scholar
Ni, H. Y., Lu, S. J., and Chen, C. X. (2014) Modelling and simulation of silicon epitaxial growth in Siemens CVD reactor. Journal of Crystal Growth, 404, 89–99.CrossRefGoogle Scholar
Ohring, M. (2001) Materials Science of Thin Films, second edition. Washington: Academic Press.Google Scholar
PalDey, S., and Deevi, S. C. (2003) Single layer and multilayer wear resistant coatings of (Ti,Al)N: a review. Materials Science and Engineering A, 342(1–2), 58–79.CrossRefGoogle Scholar
Pei, F., Liu, H. J., Chen, L., Xu, Y. X., and Du, Y. (2019) Improved properties of TiAlN coating by combined Si-addition and multilayer architecture. Journal of Alloys and Compounds, 790, 909–916.CrossRefGoogle Scholar
Pierson, H. O. (1999) Handbook of Chemical Vapor Deposition (CVD)-Principles, Technology and Applications, second edition. Norwich: Noyes Publications / William Andrew Publishing, LLC.Google Scholar
Poling, B. E., Prausnitz, J. M., and O’Connell, J. P. (2001) The Properties of Gases and Liquids, fifth edition. New York: McGraw-Hill Education.Google Scholar
Qiu, L. C., Du, Y., Wang, S. Q., et al. (2019) Through-process modeling and experimental verification of titanium carbonitride coating prepared by moderate temperature chemical vapor deposition. Surface and Coatings Technology, 359, 278–288.CrossRefGoogle Scholar
Saunders, N., and Miodownik, A. P. (1987) Phase formation in co-deposited metallic alloy thin films. Journal of Materials Science, 22(2), 629–637.CrossRefGoogle Scholar
Spencer, P. J. (2001) Computational thermochemistry: from its early CALPHAD days to a cost-effective role in materials development and processing. CALPHAD, 25(2), 163–174.CrossRefGoogle Scholar
Spencer, P. J., and Holleck, H. (1989) Application of a thermochemical data-bank system to the calculation of metastable phase formation during PVD of carbide, nitride and boride coatings. High Temperature Science, 27, 295–309.Google Scholar
Stampfl, C., and Freeman, A. J. (2012) Structure and stability of transition metal nitride interfaces from first-principles: AlN/VN, AlN/TiN, and VN/TiN. Applied Surface Science, 258(15), 5638–5645.CrossRefGoogle Scholar
Takikawa, H., and Tanoue, H. (2007) Review of cathodic arc deposition for preparing droplet-free thin films. IEEE Transactions on Plasma Science, 35(4), 992–999.CrossRefGoogle Scholar
Wang, A. J., He, M. Z., Zhang, R., et al. (2015) Mechanical properties and spinodal decomposition of TixAl1–x–yZryN coatings. Physics Letters A, 379(36), 2037–2040.CrossRefGoogle Scholar
Wang, A. J., Shang, S.-L., Du, Y., Chen, L., Wang, J. C., and Liu, Z. K. (2012a) Effects of pressure and vibration on the thermal decomposition of cubic Ti1–xAlxN, Ti1–xZrxN and Zr1–xAlxN coatings: a first-principles study. Journal of Materials Science, 47(21), 7621–7627.CrossRefGoogle Scholar
Wang, A. J., Shang, S.-L., He, M. Z., et al. (2014) Temperature-dependent elastic stiffness constants of Fcc-based metal nitrides from first-principles calculations. Journal of Materials Science, 49(1), 424–432.CrossRefGoogle Scholar
Wang, A. J., Shang, S. L., Zhao, D. D., et al. (2012b) Structural, phonon and thermodynamic properties of Fcc-based metal nitrides from first-principles calculations. CALPHAD, 37, 126–131.CrossRefGoogle Scholar
Wang, F., Abrikosov, I. A., Simak, S. I., Odén, M., Mücklich, F., and Tasnádi, F. (2016) Coherency effects on the mixing thermodynamics of cubic Ti1–xAlxN/TiN (001) multilayers. Physical Review B, 93(17), 174201.CrossRefGoogle Scholar
Xu, Y. X., Chen, L., Pei, F., Chang, K. K., and Du, Y. (2017) Effect of the modulation ratio on the interface structure of TiAlN/TiN and TiAlN/ZrN multilayers: first-principles and experimental investigations. Acta Materialia, 130, 281–288.CrossRefGoogle Scholar
Yaws, C. L. (1999) Chemical Properties Handbook, first edition. New York: McGraw-Hill Education.Google Scholar
Zeng, K. J., and Schmid-Fetzer, R. (1997) Thermodynamic Modeling and Applications of the Ti–Al–N Phase Diagram, Thermodynamics of Alloy Formation, Proceedings of a Symposium Held at the Minerals, Metals & Materials Society Annual Meeting. Orlando: Minerals, Metals & Materials Society.Google Scholar
Zhang, R. F., and Veprek, S. (2007) Metastable phases and spinodal decomposition in Ti1–xAlxN system studied by ab initio and thermodynamic modeling, a comparison with the TiN–Si3N4 system. Materials Science and Engineering, A, 448(1), 111–119.CrossRefGoogle Scholar