Large mechanical properties enhancement in ceramics through vacancy-mediated unit cell disturbance.
Journal
Nature communications
ISSN: 2041-1723
Titre abrégé: Nat Commun
Pays: England
ID NLM: 101528555
Informations de publication
Date de publication:
16 Dec 2023
16 Dec 2023
Historique:
received:
30
06
2023
accepted:
28
11
2023
medline:
17
12
2023
pubmed:
17
12
2023
entrez:
16
12
2023
Statut:
epublish
Résumé
Tailoring vacancies is a feasible way to improve the mechanical properties of ceramics. However, high concentrations of vacancies usually compromise the strength (or hardness). We show that a high elasticity and flexural strength could be achieved simultaneously using a nitride superlattice architecture with disordered anion vacancies up to 50%. Enhanced mechanical properties primarily result from a distinctive deformation mechanism in superlattice ceramics, i.e., unit-cell disturbances. Such a disturbance substantially relieves local high-stress concentration, thus enhancing deformability. No dislocation activity involved also rationalizes its high strength. The work renders a unique understanding of the deformation and strengthening/toughening mechanism in nitride ceramics.
Identifiants
pubmed: 38104109
doi: 10.1038/s41467-023-44060-x
pii: 10.1038/s41467-023-44060-x
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
8387Subventions
Organisme : Austrian Science Fund (Fonds zur Förderung der Wissenschaftlichen Forschung)
ID : P 33696
Informations de copyright
© 2023. The Author(s).
Références
Taylor, G. I. The mechanism of plastic deformation of crystals. Part I. Theoretical. Proc. R. Soc. Lond. Ser. A, Contain. Pap. A Math. Phys. Character 145, 362–387 (1934).
Anderson P. M., Hirth, J. P. & Lothe, J. Theory of Dislocations 3rd edn. (Cambridge University Press, 2017).
Li, N. et al. Quantification of dislocation nucleation stress in TiN through high-resolution in situ indentation experiments and first principles calculations. Sci. Rep. 5, 15813 (2015).
pubmed: 26537338
pmcid: 4633591
doi: 10.1038/srep15813
Liu, L.-Z., Ye, X.-L. & Jin, H.-J. Interpreting anomalous low-strength and low-stiffness of nanoporous gold: Quantification of network connectivity. Acta Mater. 118, 77–87 (2016).
doi: 10.1016/j.actamat.2016.07.033
Wang, K. et al. Nanoporous-gold-based composites: toward tensile ductility. NPG Asia Mater. 7, e187–e187 (2015).
doi: 10.1038/am.2015.58
Gibson, L. J. Cellular solids. MRS Bull. 28, 270–274 (2003).
doi: 10.1557/mrs2003.79
Liu, Y. J., Li, S. J., Zhang, L. C., Hao, Y. L. & Sercombe, T. B. Early plastic deformation behaviour and energy absorption in porous β-type biomedical titanium produced by selective laser melting. Scr. Mater. 153, 99–103 (2018).
doi: 10.1016/j.scriptamat.2018.05.010
Buchinger, J., Koutná, N., Kirnbauer, A., Holec, D. & Mayrhofer, P. H. Heavy-element-alloying for toughness enhancement of hard nitrides on the example Ti-W-N. Acta Mater. 231, 117897 (2022).
doi: 10.1016/j.actamat.2022.117897
Ritchie, R. O. Mechanisms of fatigue-crack propagation in ductile and brittle solids. Int. J. Fract. 100, 55–83 (1999).
doi: 10.1023/A:1018655917051
Li, L. et al. Room-temperature oxygen vacancy migration induced reversible phase transformation during the anelastic deformation in CuO. Nat. Commun. 12, 3863 (2021).
pubmed: 34162862
pmcid: 8222270
doi: 10.1038/s41467-021-24155-z
Liu, Y. et al. Giant room temperature compression and bending in ferroelectric oxide pillars. Nat. Commun. 13, 335 (2022).
pubmed: 35039489
pmcid: 8764079
doi: 10.1038/s41467-022-27952-2
Kindlund, H. et al. Vacancy-induced toughening in hard single-crystal V0.5Mo0.5Nx/MgO(001) thin films. Acta Mater. 77, 394–400 (2014).
doi: 10.1016/j.actamat.2014.06.025
Mei, A. B. et al. Adaptive hard and tough mechanical response in single-crystal B1 VNx ceramics via control of anion vacancies. Acta Mater. 192, 78–88 (2020).
doi: 10.1016/j.actamat.2020.03.037
Koutná, N., Brenner, A., Holec, D. & Mayrhofer, P. H. High-throughput first-principles search for ceramic superlattices with improved ductility and fracture resistance. Acta Mater. 206, 116615 (2021).
doi: 10.1016/j.actamat.2020.116615
Hofer, F. et al. Electron energy loss near edge structure on the nitrogen K-edge in vanadium nitrides. J. Microsc. 204, 166–171 (2001).
pubmed: 11737548
doi: 10.1046/j.1365-2818.2001.00946.x
Buchinger, J. et al. Toughness enhancement in TiN/WN superlattice thin films. Acta Mater. 172, 18–29 (2019).
doi: 10.1016/j.actamat.2019.04.028
Hahn, R., Kirnbauer, A., Bartosik, M., Kolozsvári, S. & Mayrhofer, P. H. Toughness of Si alloyed high-entropy nitride coatings. Mater. Lett. 251, 238–240 (2019).
doi: 10.1016/j.matlet.2019.05.074
Buchinger, J. et al. Fracture toughness trends of modulus-matched TiN/(Cr,Al)N thin film superlattices. Acta Mater. 202, 376–386 (2021).
doi: 10.1016/j.actamat.2020.10.068
Meindlhumer, M. et al. Precipitation-based grain boundary design alters Inter- to Trans-granular Fracture in AlCrN Thin Films. Acta Mater. 237, 118156 (2022).
doi: 10.1016/j.actamat.2022.118156
Mishra, A. K. et al. Strategies for damage tolerance enhancement in metal/ceramic thin films: Lessons learned from Ti/TiN. Acta Mater. 228, 117777 (2022).
doi: 10.1016/j.actamat.2022.117777
Daniel, R. et al. Grain boundary design of thin films: using tilted brittle interfaces for multiple crack deflection toughening. Acta Mater. 122, 130–137 (2017).
doi: 10.1016/j.actamat.2016.09.027
Daniel, R. et al. Multi-scale interface design of strong and damage resistant hierarchical nanostructured materials. Mater. Des. 196, 109169 (2020).
doi: 10.1016/j.matdes.2020.109169
Waldl, H. et al. Evolution of the fracture properties of arc evaporated Ti1-xAlxN coatings with increasing Al content. Surf. Coat. Technol. 444, 128690 (2022).
doi: 10.1016/j.surfcoat.2022.128690
Gao, Z. et al. Ab initio supported development of TiN/MoN superlattice thin films with improved hardness and toughness. Acta Mater. 231, 117871 (2022).
doi: 10.1016/j.actamat.2022.117871
Glechner, T. et al. Assessment of ductile character in superhard Ta-C-N thin films. Acta Mater. 179, 17–25 (2019).
doi: 10.1016/j.actamat.2019.08.015
Ma, X. et al. Shear strain gradient in Cu/Nb nanolaminates: Strain accommodation and chemical mixing. Acta Mater. 234, 117986 (2022).
doi: 10.1016/j.actamat.2022.117986
Frank, F. C. Martensite. Acta Metall. 1, 15–21 (1953).
doi: 10.1016/0001-6160(53)90005-4
Hirth, J. P., Pond, R. C., Hoagland, R. G., Liu, X. Y. & Wang, J. Interface defects, reference spaces and the Frank–Bilby equation. Prog. Mater. Sci. 58, 749–823 (2013).
doi: 10.1016/j.pmatsci.2012.10.002
Chen, Z. et al. Atomic-scale understanding of the structural evolution of TiN/AlN superlattice during nanoindentation— Part 1: deformation. Acta Mater. 234, 118008 (2022).
doi: 10.1016/j.actamat.2022.118008
Koutná, N. et al. Atomistic mechanisms underlying plasticity and crack growth in ceramics: a case study of AlN/TiN superlattices. Acta Mater. 229, 117809 (2022).
doi: 10.1016/j.actamat.2022.117809
Odén, M., Ljungcrantz, H. & Hultman, L. Characterization of the induced plastic zone in a single crystal TiN(001) film by nanoindentation and transmission electron microscopy. J. Mater. Res. 12, 2134–2142 (2011).
doi: 10.1557/JMR.1997.0286
Carvalho, N. J. M. & De Hosson, J. T. M. Deformation mechanisms in TiN/(Ti,Al)N multilayers under depth-sensing indentation. Acta Mater. 54, 1857–1862 (2006).
doi: 10.1016/j.actamat.2005.12.010
Azizpour, A. H. R., Klimashin, F. F., Wojcik, T., Poursaeidi, E. & Mayrhofer, P. H. Deformation and cracking mechanism in CrN/TiN multilayer coatings. Coatings 9, 363 (2019).
doi: 10.3390/coatings9060363
Lotfian, S. et al. High temperature micropillar compression of Al/SiC nanolaminates. Acta Mater. 61, 4439–4451 (2013).
doi: 10.1016/j.actamat.2013.04.013
Shuai, J. et al. Comparative study on crack resistance of TiAlN monolithic and Ti/TiAlN multilayer coatings. Ceram. Int. 46, 6672–6681 (2020).
doi: 10.1016/j.ceramint.2019.11.155
Xie, W., Zhao, Y., Liao, B., Wang, S. & Zhang, S. Comparative tribological behavior of TiN monolayer and Ti/TiN multilayers on AZ31 magnesium alloys. Surf. Coat. Technol. 441, 128590 (2022).
doi: 10.1016/j.surfcoat.2022.128590
Zhang, Z. et al. Correlating point defects with mechanical properties in nanocrystalline TiN thin films. Mater. Des. 207, 109844 (2021).
doi: 10.1016/j.matdes.2021.109844
Adharapurapu, R. R., Jiang, F., Vecchio, K. S. & Gray, G. T. Response of NiTi shape memory alloy at high strain rate: a systematic investigation of temperature effects on tension–compression asymmetry. Acta Mater. 54, 4609–4620 (2006).
doi: 10.1016/j.actamat.2006.05.047
Gómez-Cortés, J. F. et al. Size effect and scaling power-law for superelasticity in shape-memory alloys at the nanoscale. Nat. Nanotechnol. 12, 790–796 (2017).
pubmed: 28553962
doi: 10.1038/nnano.2017.91
Zabihzadeh, S., Cugnoni, J., Duarte, L. I., Van Petegem, S. & Van Swygenhoven, H. Deformation behavior of nano-porous polycrystalline silver. Part II: simulations. Acta Mater. 131, 564–573 (2017).
doi: 10.1016/j.actamat.2017.04.041
Kindlund, H., Sangiovanni, D. G., Petrov, I., Greene, J. E. & Hultman, L. A review of the intrinsic ductility and toughness of hard transition-metal nitride alloy thin films. Thin Solid Films 688, 137479 (2019).
doi: 10.1016/j.tsf.2019.137479
Balasubramanian, K., Khare, S. V. & Gall, D. Valence electron concentration as an indicator for mechanical properties in rocksalt structure nitrides, carbides and carbonitrides. Acta Mater. 152, 175–185 (2018).
doi: 10.1016/j.actamat.2018.04.033
Nabarro, F. R. N. Dislocations in a simple cubic lattice. Proc. Phys. Soc. 59, 256 (1947).
doi: 10.1088/0959-5309/59/2/309
Salamania, J. et al. Elucidating dislocation core structures in titanium nitride through high-resolution imaging and atomistic simulations. Mater. Des. 224, 111327 (2022).
doi: 10.1016/j.matdes.2022.111327
Fallmann, M., Chen, Z., Zhang, Z. L., Mayrhofer, P. H. & Bartosik, M. Mechanical properties and epitaxial growth of TiN/AlN superlattices. Surf. Coat. Technol. 375, 1–7 (2019).
doi: 10.1016/j.surfcoat.2019.07.003
Zhang, Q., Zhang, L. Y., Jin, C. H., Wang, Y. M. & Lin, F. CalAtom: a software for quantitatively analysing atomic columns in a transmission electron microscope image. Ultramicroscopy 202, 114–120 (2019).
pubmed: 31005818
doi: 10.1016/j.ultramic.2019.04.007
Nord, M., Vullum, P. E., MacLaren, I., Tybell, T. & Holmestad, R. Atomap: a new software tool for the automated analysis of atomic resolution images using two-dimensional Gaussian fitting. Adv. Struct. Chem. Imaging 3, 9 (2017).
pubmed: 28251043
pmcid: 5306439
doi: 10.1186/s40679-017-0042-5
Kresse, G. & Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B 59, 1758–1775 (1999).
doi: 10.1103/PhysRevB.59.1758
Kresse, G. & Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 54, 11169–11186 (1996).
doi: 10.1103/PhysRevB.54.11169
Kohn, W. & Sham, L. J. Self-consistent equations including exchange and correlation effects. Phys. Rev. 140, A1133–A1138 (1965).
doi: 10.1103/PhysRev.140.A1133
Perdew, J. P., Burke, K. & Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865–3868 (1996).
pubmed: 10062328
doi: 10.1103/PhysRevLett.77.3865
Monkhorst, H. J. & Pack, J. D. Special points for Brillouin-zone integrations. Phys. Rev. B 13, 5188–5192 (1976).
doi: 10.1103/PhysRevB.13.5188
Wei, S. H., Ferreira, L. G., Bernard, J. E. & Zunger, A. Electronic properties of random alloys: special quasirandom structures. Phys. Rev. B 42, 9622–9649 (1990).
doi: 10.1103/PhysRevB.42.9622
Stukowski, A. Visualization and analysis of atomistic simulation data with OVITO–the open visualization tool. Model. Simul. Mater. Sci. Eng. 18, 015012 (2010).
doi: 10.1088/0965-0393/18/1/015012
Parrinello, M. & Rahman, A. Polymorphic transitions in single crystals: a new molecular dynamics method. J. Appl. Phys. 52, 7182–7190 (1981).
doi: 10.1063/1.328693
Sangiovanni, D. G. et al. Enhancing plasticity in high-entropy refractory ceramics via tailoring valence electron concentration. Mater. Des. 209, 109932 (2021).
doi: 10.1016/j.matdes.2021.109932