44 citations · 53 across the 4 of their papers we have counts for
5 papers · 1 filter
C 1s core-level fingerprints of reconstructed titanium vacancies in titanium carbide
Jakub Koch, Pavel Ondračka
Recent first-principles searches predict that a titanium vacancy in rocksalt TiC is not an empty octahedral site but can reconstruct through the formation of carbon Frenkel pairs a…
Bond formation at polycarbonate | X interfaces (X = AlO, TiO, TiAlO) studied by theory and experiments
Lena Patterer, Pavel Ondračka, Dimitri Bogdanovski +5
Interfacial bond formation during sputter deposition of metal oxide thin films onto polycarbonate (PC) is investigated by ab initio molecular dynamics simulations and X-ray photoel…
Correlative Theoretical and Experimental Study of the Polycarbonate | X Interfacial Bond Formation (X = AlN, TiN, TiAlN) during Magnetron Sputtering
Lena Patterer, Pavel Ondračka, Dimitri Bogdanovski +5
To understand the interfacial bond formation between polycarbonate (PC) and magnetron-sputtered metal nitride thin films, PC | X interfaces (X = AlN, TiN, TiAlN) are comparatively…
On the determination of the thermal shock parameter of MAX phases: A combined experimental-computational study
Matej Fekete, Clio Azina, Pavel Ondračka +5
Thermal shock resistance is one of the performance-defining properties for applications where extreme temperature gradients are required. The thermal shock resistance of a material…
Accurate prediction of band gaps and optical properties of HfO
Pavel Ondračka, David Holec, David Nečas +1
We report on optical properties of various polymorphs of hafnia predicted within the framework of density functional theory. The full potential linearised augmented plane wave meth…