Recent progress and new directions in density functional theory based design of hard coatings

D Music, RW Geyer, JM Schneider - Surface and Coatings Technology, 2016 - Elsevier
Hardness, one key property of hard coatings, is proportional to shear modulus, which can be
predicted using density functional theory (DFT). Besides considering hardness, a design …

[HTML][HTML] Ion kinetic energy-and ion flux-dependent mechanical properties and thermal stability of (Ti, Al) N thin films

SK Aghda, DM Holzapfel, D Music, Y Unutulmazsoy… - Acta Materialia, 2023 - Elsevier
Ion-irradiation-induced changes in structure, elastic properties, and thermal stability of
metastable c-(Ti, Al) N thin films synthesized by high-power pulsed magnetron sputtering …

Enhanced thermal stability of (Ti, Al) N coatings by oxygen incorporation

DM Holzapfel, D Music, M Hans, S Wolff-Goodrich… - Acta materialia, 2021 - Elsevier
Thermal stability of protective coatings is one of the performance-defining properties for
advanced cutting and forming applications as well as for energy conversion. To investigate …

Ab initio molecular dynamics of atomic-scale surface reactions: Insights into metal organic chemical vapor deposition of AlN on graphene

DG Sangiovanni, GK Gueorguiev… - Physical Chemistry …, 2018 - pubs.rsc.org
Metal organic chemical vapor deposition (MOCVD) of group III nitrides on graphene
heterostructures offers new opportunities for the development of flexible optoelectronic …

[HTML][HTML] Temperature-dependent elastic properties of binary and multicomponent high-entropy refractory carbides

DG Sangiovanni, F Tasnadi, T Harrington, M Odén… - Materials & Design, 2021 - Elsevier
Available information concerning the elastic moduli of refractory carbides at temperatures (T)
of relevance for practical applications is sparse and/or inconsistent. Ab initio molecular …

[HTML][HTML] Unravelling the ion-energy-dependent structure evolution and its implications for the elastic properties of (V, Al) N thin films

SK Aghda, D Music, Y Unutulmazsoy, HH Sua, S Mráz… - Acta Materialia, 2021 - Elsevier
Ion irradiation-induced changes in the structure and mechanical properties of metastable
cubic (V, Al) N deposited by reactive high power pulsed magnetron sputtering are …

Unprecedented thermal stability of inherently metastable titanium aluminum nitride by point defect engineering

M to Baben, M Hans, D Primetzhofer… - Materials Research …, 2017 - Taylor & Francis
Extreme cooling rates during physical vapor deposition (PVD) allow growth of metastable
phases. However, we propose that reactive PVD processes can be described by a gas–solid …

[HTML][HTML] Valence electron concentration-and N vacancy-induced elasticity in cubic early transition metal nitrides

SK Aghda, D Bogdanovski, L Löfler, HH Sua, L Patterer… - Acta Materialia, 2023 - Elsevier
Motivated by frequently reported deviations from stoichiometry in cubic transition metal
nitride (TMN x) thin films, the effect of N-vacancy concentration on the elastic properties of …

Strength, transformation toughening, and fracture dynamics of rocksalt-structure alloys

DG Sangiovanni, F Tasnadi, LJS Johnson, M Odén… - Physical Review …, 2020 - APS
Ab initio-calculated ideal strength and toughness describe the upper limits for mechanical
properties attainable in real systems and can, therefore, be used in selection criteria for …

Modeling of metastable phase formation for sputtered Ti1-xAlxN thin films

S Liu, K Chang, S Mráz, X Chen, M Hans, D Music… - Acta Materialia, 2019 - Elsevier
Metastable titanium aluminum nitride coatings are widely applied in cutting and forming
applications. Although it is generally accepted that the phase formation of metastable TiAlN …