Koutná, N., Löfler, L., Holec, D., Chen, Z., Zhang, Z., Hultman, L., Mayrhofer, P. H., & Sangiovanni, D. G. (2022). Atomistic mechanisms underlying plasticity and crack growth in ceramics: a case study of AlN/TiN superlattices. Acta Materialia, 229, 1–13. https://doi.org/10.1016/j.actamat.2022.117809
Ab initio molecular dynamics; Ceramics; Deformation; Nanoindentation; Superlattice
Interfaces between components of a material govern its mechanical strength and fracture resistance. While a great number of interfaces is present in nanolayered materials, such as superlattices, their fundamental role during mechanical loading lacks understanding. Here we combine ab initio and classical molecular dynamics simulations, nanoindentation, and transmission electron microscopy to reveal atomistic mechanisms underlying plasticity and crack growth in B1 AlN(001)/TiN(001) superlattices under loading. The system is a model for modern refractory ceramics used as protective coatings. The simulations demonstrate an anisotropic response to uniaxial tensile deformation in principal crystallographic directions due to different strain-activated plastic deformation mechanisms. Superlattices strained orthogonal to (001) interfaces show modest plasticity and cleave parallel to AlN/TiN layers. Contrarily, B1-to-B3 or B1-to-B4(Bk) phase transformations in AlN facilitate a remarkable toughness enhancement upon in-plane  and  tensile elongation, respectively. We verify the predictions experimentally and conclude that strain-induced crack growth—via loss of interface coherency, dislocation-pinning at interfaces, or layer interpenetration followed by formation of slip bands—can be hindered by controlling the thicknesses of the superlattice nanolayered components.
Vienna Scientific Cluster
Austrian Science Fund (FWF) Austrian Science Fund (FWF) Competence Center Functional Nanoscale Materials (FunMat-II) Swedish Research Council (VR) Swedish Reserach Council
P 30341 P 33696 2016-05156 VR-2021-04426 VR-2015-04630
Modeling and Simulation: 50% Computational Materials Science: 50%