arXiv subjects

Paul Heinz Mayrhofer

Publications and source records attributed to Paul Heinz Mayrhofer.

3 recordsLinked to original sources

arXiv2026

Interface-Controlled Defect Engineering in TiN/TaN Superlattices for Enhanced Hardness and Fracture Toughness

TiNTaN superlattice coatings were designed to investigate how atomic-scale interface chemistry and defect-stabilized TaN layers govern hardness and fracture toughness. Guided by first-principles predictions identifying TaN-based layers as more damage tolerant than TiN, coherent superlattices with a bilayer period of 6 nm were synthesized by reactive magnetron sputtering and interfacially doped with C, B, or Si. Structural and chemical analyses reveal coherent fcc architectures with well-defined interfaces. Si segregates preferentially to the interfaces while incorporating into both TiN and TaN, whereas C and B predominantly diffuse into the TaN layers, modifying coherency strain, bonding, and defect populations. Consequently, hardness increases from 34 GPa for the undoped superlattice to 41 GPa for the Si-doped architecture, whereas fracture toughness increases from 2.8 to 4.0 MPam0.5 for the B-doped superlattice. First-principles calculations show that vacancy-stabilized TaxNy enhances elastic compliance and elastic contrast rather than intrinsic toughness, while the additional toughening induced by B indicates localized defect-assisted energy dissipation at chemically engineered interfaces. Thus, Si maximizes interface strengthening, whereas B provides the most favourable hardness-toughness balance while preserving high hardness, 38 GPa. These findings establish interface chemistry as an additional design parameter for tailoring the mechanical performance of ceramic nitride superlattices.

cond-mat.mtrl-sci↗

arXiv2023

Explaining the Entropy Forming Ability with the atomic size mismatch

To quickly screen for single-phased multi-principal-element materials, a so-called entropy forming ability (EFA) parameter is sometimes used as a descriptor. The higher the EFA, the higher is the propensity to form a single-phase structure, which is stabilized against separation up to a certain threshold by the configurational entropy. We have investigated this EFA descriptor with atomic relaxations in special-quasi-random structures and discovered that the EFA correlates inversely with the lattice distortion. Large atomic size differences lead to multi-phase compounds, and little size differences to single-phase compounds. Instead of configurational entropy, we therefore demonstrate the applicability of the Hume-Rothery rules to phase stability of solid solutions even in compositionally complex ceramics.

cond-mat.mtrl-sci↗

arXiv2020

Enhanced fracture toughness in ceramic superlattice thin films: on the role of coherency stresses and misfit dislocations

Superlattice (SL) thin films composed of refractory ceramics unite extremely high hardness and enhanced fracture toughness; a material combination often being mutually exclusive. While the hardness enhancement obtained whentwo materials form a superlattice is well described by existing models based on dislocation mobility, the underlying mechanisms behind the increase in fracture toughness are yet to be unraveled. Here we provide a model based on linear elasticity theory to predict the fracture toughness enhancement in (semi-)epitaxial nanolayers due to coherency stresses and formation of misfit dislocations. We exemplarily study a superlattice structure composed of two cubic transition metal nitrides (TiN, CrN) on a MgO (100) single-crystal substrate. Minimization of the overall strain energy, each time a new layer is added on the nanolayered stack, allows estimating the density of misfit dislocations formed at the interfaces. The evolving coherency stresses, which are partly relaxed by the misfit dislocations, are then used to calculate the apparent fracture toughness of respective SL architectures by applying the weight function method. The results show that the critical stress intensity increases steeply with increasing bilayer period for very thin (essentially dislocation-free) SLs, before the K_IC values decline more gently along with the formation of misfit dislocations. The characteristic K_IC vs. bilayer-period-dependence nicely matches experimental trends. Importantly, all critical stress intensity values of the superlattice films clearly exceed the intrinsic fracture toughness of the constituting layer materials, evincing the importance of coherency stresses for increasing the crack growth resistance.

cond-mat.mtrl-sci↗