PUBLICATIONS

Miroslav Lebeda, Jan Drahokoupil, Petr Vlčák, Šimon Svoboda, Axel van de Walle. SimplySQS: An automated and reproducible workflow for special quasirandom structure generation with ATAT. Journal of Computational Science, 2026.

SimplySQS: An automated and reproducible workflow for special quasirandom structure generation with ATAT

Miroslav Lebeda, Jan Drahokoupil, Veronika Mazáčová, Petr Vlčák. Revealing interstitial energetics in Ti-23Nb-0.7Ta-2Zr gum metal base alloy via universal machine learning interatomic potentials. Journal of Materials Research and Technology, 2026.

Revealing interstitial energetics in Ti-23Nb-0.7Ta-2Zr gum metal base alloy via universal machine learning interatomic potentials

Vidžaja Knap, Petr Vlčák, Margit Žaloudková, Tomáš Horažďovský, Jan Drahokoupil, Ján Sovík, Jaroslav Fojt, Jaroslav Lukeš, Vojtěch Smola, Zdeněk Weiss. Fabrication and Characterization of Binary Ti-Al and Ti-Si Thin-Film Metallic Glasses. Materials, 2026.

Fabrication and Characterization of Binary Ti-Al and Ti-Si Thin-Film Metallic Glasses

Miroslav Lebeda, Jan Drahokoupil, Vojtěch Smola, Petr Vlčák. Interactive analysis of static, dynamic, and crystalline SDTrimSP simulations: Application to nitrogen ion implantation into vanadium. Computational Materials Science, 2026.

Interactive analysis of static, dynamic, and crystalline SDTrimSP simulations: Application to nitrogen ion implantation into vanadium

Zuzana Budinská, Zdeněk Tolde, Diana Horkavcová, Jan Drahokoupil.  Sol-gel coatings prepared by dip coating method with admixture of β-TCP and CaTiO3 powders: Influence of relative ratio and grain size of powders on coating surface properties and hydroxyapatite formation. Ceramics International, 2026.

Sol-gel coatings prepared by dip coating method with admixture of β-TCP and CaTiO3 powders: Influence of relative ratio and grain size of powders on coating surface properties and hydroxyapatite formation

Vojtěch Smola, Petr Vlčák, Tomáš Horažďovský, Josef Šepitka, Jan Drahokoupil, Zdeněk Tolde, Miroslav Lebeda, Andrea Školáková, Karel Mašek. Effect of argon ion sputter etching on the surface chemistry and surface properties of binary Ti-Nb alloys and commercially pure titanium. Surfaces and Interfaces, 2026.

Effect of argon ion sputter etching on the surface chemistry and surface properties of binary Ti-Nb alloys and commercially pure titanium

Zdeněk Tolde, et al. Optimisation of 3D Printing Parameters and Surface Modification for Porous Gyroid Structures in Beta Titanium Alloy Ti25Nb4Ta8Sn. Journal of Functional Biomaterials, 2025.

Optimisation of 3D Printing Parameters and Surface Modification for Porous Gyroid Structures in Beta Titanium Alloy Ti25Nb4Ta8Sn

Zdeněk Tolde, et al. Characterization and bioactivity of β-tricalcium phosphate powder sol–gel coatings on titanium substrates. Journal of Sol-Gel Science and Technology, 2025.

Characterization and bioactivity of β-tricalcium phosphate powder sol–gel coatings on titanium substrates

Jan Pinc, Petr Vlčák, et al. The influence of nitrogen ion implantation on the microstructure and chemical composition of a thin layer on the biodegradable Zn-0.8 Mg-0.2 Sr substrate. Surfaces and Interfaces, 2025.

The influence of nitrogen ion implantation on the microstructure and chemical composition of a thin layer on the biodegradable Zn-0.8Mg-0.2Sr substrate

Petr Vlcak, et al. Calcium phosphate – titanium mixture layers prepared with the assistance of an oxygen ion beam: The effect of titanium dopant on surface chemistry, mechanical properties, electrochemical behaviour and SaOs-2 cell colonization. Ceramics International, 2025.

Calcium phosphate – titanium mixture layers prepared with the assistance of an oxygen ion beam: The effect of titanium dopant on surface chemistry, mechanical properties, electrochemical behaviour and SaOs-2 cell colonization

Miroslav Lebeda, Jan Drahokoupil, Stanislav Kamba, Šimon Svoboda, Vojtěch Smola, Bogdan Dabrowski, Petr Vlčák. Lattice Parameters and Bulk Modulus of SrTi1-xMnxO3 Perovskites: A Comparison of Exchange-Correlation Functionals with Experimental Validation. Computational Condensed Matter, 2025.

Lattice parameters and bulk modulus of SrTi 1-x Mn x O 3 perovskites: A comparison of exchange-correlation functionals with experimental validation

Miroslav Lebeda, Jan Drahokoupil,Petr Veřtát, Šimon Svoboda, Vojtěch Smola, Ubaid Ahmed, Petr Vlčák. XRDlicious: an interactive web-based platform for online calculation of diffraction patterns and radial distribution functions from crystal structures. Applied Crystallography, 2025.

Online application: xrdlicious.com

PlumX Metrics

Zuzana Budinská, Zdenek Tolde, Diana Horkavcová, Petr Vlčák. Effect of addition of CaTiO3 powder to sol-gel coatings prepared by dip coating method on mechanical properties and biocompatibility. Materials Chemistry and Physics, 2024.

Effect of addition of CaTiO 3 powder to sol-gel coatings prepared by dip coating method on mechanical properties and biocompatibility

 Miroslav Lebeda, Jan Drahokoupil, Ludvík Löbel, Petr Vlčák. k-Means Clustering in Fingerprint-Based Configuration Selection for Fitting Interatomic Potentials– Journal of Chemical Theory and Computation, 2024.

k-Means Clustering in Fingerprint-Based Configuration Selection for Fitting Interatomic Potentials

 Šimon Svoboda, Miroslav Lebeda, Petr Vlčák, Zuzana Budinská, Jan Drahokoupil. Molecular dynamics simulation of the diffusion behaviour in Ti–Ag using diffusion couple method. Results in Physics, 2024, 107943.

Molecular dynamics simulation of the diffusion behaviour in Ti–Ag using diffusion couple method

Miroslav Lebeda, Jan Drahokoupil, Petr Vertat, Petr Vlcak. Quantifying low-energy nitrogen ion channeling in α-titanium by molecular dynamics simulations. Materials Chemistry and Physics, 2023, 128098.

Quantifying low-energy nitrogen ion channeling in α-titanium by molecular dynamics simulations

Petr Vlcak, Josef Sepitka, Jan Koller, Jan Drahokoupil, Zdenek Tolde, Simon Svoboda. Effect of Annealing on the Surface Hardness of High-Fluence Nitrogen Ion-Implanted Titanium. Materials, 2023, 16.10: 3837.

Effect of Annealing on the Surface Hardness of High-Fluence Nitrogen Ion-Implanted Titanium

Jitřenka Jírů, Vojtěch Hybášek, Petr Vlčák, Jaroslav Fojt. The Use of Electrochemical Methods to Determine the Effect of Nitrides of Alloying Elements on the Electrochemical Properties of Titanium β-Alloys.  International Journal of Molecular Sciences, 2023, 24.2: 1656.

The Use of Electrochemical Methods to Determine the Effect of Nitrides of Alloying Elements on the Electrochemical Properties of Titanium β-Alloys

Lebeda, Miroslav, Vlcak, Petr, Drahokoupil, Jan. Influence of nitrogen interstitials in α-titanium and nitrogen vacancies in δ-titanium nitride on lattice parameters and bulk modulus – computational study. Computational Materials Science, 211, 111509.

Influence of nitrogen interstitials in α-titanium and nitrogen vacancies in δ-titanium nitride on lattice parameters and bulk modulus - computational study

Vlcak, Petr, Vaclav Nehasil, Jan Koller, Josef Sepitka, Jan Drahokoupil, Zdenek Tolde, Frantisek Cerny, Tomas Horazdovsky, Vojtech Smola, and Jan Bartonicek. Calcium-doped titanium thin films prepared with the assistance of an oxygen ion beam: The effect of Ca content on microstructure, mechanical properties and adhesion. Applied Surface Science, 2022, 573: 151569.

Calcium-doped titanium thin films prepared with the assistance of an oxygen ion beam: The effect of Ca content on microstructure, mechanical properties and adhesion

Vlcak, Petr, Jaroslav Fojt, Jan Koller, Jan Drahokoupil, and Vojtech Smola. 2021. Surface Pre-Treatments of Ti-Nb-Zr-Ta Beta Titanium Alloy: The Effect of Chemical, Electrochemical and Ion Sputter Etching on Morphology, Residual Stress, Corrosion Stability and the MG-63 Cell Response. Results in Physics 28: 104613.

Surface pre-treatments of Ti-Nb-Zr-Ta beta titanium alloy: The effect of chemical, electrochemical and ion sputter etching on morphology, residual stress, corrosion stability and the MG-63 cell response

Lebeda, Miroslav, Petr Vertat, Jan Drahokoupil, and Petr Vlcak. 2021. Ab-Initio Study of Surface Energies and Structural Influence of Vacancies in Titanium Nitride Nanolayer. NANOCON Conference Proceedings – International Conference on Nanomaterials 2021:  214–220.

Ab-initio study of surface energies and structural influece of vacancies in titanium nitride nanolayer

Vlcak, Petr, Jaroslav Fojt, Jan Drahokoupil, Vitezslav Brezina, Josef Sepitka, Tomas Horazdovsky, Jan Miksovsky, Frantisek Cerny, Miroslav Lebeda, and Michal Haubner. 2020. Influence of Surface Pre-Treatment with Mechanical Polishing, Chemical, Electrochemical and Ion Sputter Etching on the Surface Properties, Corrosion Resistance and MG-63 Cell Colonization of Commercially Pure Titanium. Materials Science and Engineering: C, 111065.

Influence of surface pre-treatment with mechanical polishing, chemical, electrochemical and ion sputter etching on the surface properties, corrosion resistance and MG-63 cell colonization of commercially pure titanium

Horazdovsky, Tomas, Jakub Jindra, Jan Drahokoupil, and Petr Vlcak. 2020. Crystallite Size and Microstrain Evolution in Low-Temperature Annealed Titanium. NANOCON Conference Proceedings – International Conference on Nanomaterials 2021:  103–107.

Crystallite size and microstrain evolution in low-temperature annealed titanium

Vlcak, Petr, Jaroslav Fojt, Zdeněk Weiss, Jaromír Kopeček, and Vratislav Perina. 2019. The Effect of Nitrogen Saturation on the Corrosion Behaviour of Ti-35Nb-7Zr-5Ta Beta Titanium Alloy Nitrided by Ion Implantation. Surface and Coatings Technology 358: 144–52.

The effect of nitrogen saturation on the corrosion behaviour of Ti-35Nb-7Zr-5Ta beta titanium alloy nitrided by ion implantation

Vlcak, Petr. 2018. Evidence of a Defect Structure in High Fluence Nitrogen Ion Implanted Titanium and Its Effect on Corrosion. Results in Physics 11: 274–77.

Evidence of a defect structure in high fluence nitrogen ion implanted titanium and its effect on corrosion

Vlcak, Petr, Jan Drahokoupil, Petr Vertat, Josef Sepitka, and Jan Duchon. 2018. Hardness Response to the Stability of a Ti (+ N) Solid Solution in an Annealed TiN/Ti (+ N)/Ti Mixture Layer Formed by Nitrogen Ion Implantation into Titanium. Journal of Alloys and Compounds 746: 490–95.

Hardness response to the stability of a Ti(+N) solid solution in an annealed TiN/Ti(+N)/Ti mixture layer formed by nitrogen ion implantation into titanium

Vlcak, Petr, Jan Drahokoupil, and Vaclav Nehasil. 2018. Compound Formation in Nitrogen Ion Implanted Titanium After Annealing. NANOCON Conference Proceedings – International Conference on Nanomaterials 2018:  826–830.

Compound formation in nitrogen Ion implanted titanium after annealing

Weiss, Zdeněk, and Petr Vlcak. 2017. Analysis of Shallow Depth Profiles of Titanium Nitride and N-Implanted Titanium by GD-OES: The ‘Hydrogen Effect’after the Discharge Startup and a Correction Thereof. Journal of Analytical Atomic Spectrometry 32 (12): 2476–84.

Analysis of shallow depth profiles of titanium nitride and N-implanted titanium by GD-OES: The 'hydrogen effect' after the discharge startup and a correction thereof

Vlcak, Petr, Tomas Horazdovsky, Richard Valenta, and Janez Kovac. 2017. Evolution of the Nitrogen Depth Distribution in an Implanted Titanium Alloy with a Surface Carbon Nanolayer. Chemical Physics Letters 679: 25–30.

Evolution of the nitrogen depth distribution in an implanted titanium alloy with a surface carbon nanolayer

Sepitka, J, P Vlcak, T Horazdovsky, and V Perina. 2017. Nanomechanical Characterization of Titanium Alloy Modified by Nitrogen Ion Implantation at an Elevated Temperature. In Proceedings of the Seventeenth International Conference on Thin Films: Abstracts.

Vlcak, Petr. 2016. The Effect of Ion Irradiation and Elevated Temperature on the Microstructure and the Properties of C/W/C/B Multilayer Coating. Applied Surface Science 365: 306–13.

The effect of ion irradiation and elevated temperature on the microstructure and the properties of C/W/C/B multilayer coating

Vlcak, Petr, and Ivan Jirka. 2016. Protective Sliding Carbon-Based Nanolayers Prepared by Argon or Nitrogen Ion-Beam Assisted Deposition on Ti6Al4V Alloy. Journal of Nanomaterials 2016.

Protective Sliding Carbon-Based Nanolayers Prepared by Argon or Nitrogen Ion-Beam Assisted Deposition on Ti6Al4V Alloy

Vlcak, Petr, Josef Sepitka, Jan Drahokoupil, Tomas Horazdovsky, and Zdenek Tolde. 2016. Structural Characterization and Mechanical Properties of a Titanium Nitride-Based Nanolayer Prepared by Nitrogen Ion Implantation on a Titanium Alloy. Journal of Nanomaterials 2016.

Structural characterization and mechanical properties of a titanium nitride-based nanolayer prepared by nitrogen ion implantation on a titanium alloy

Vlcak, Petr, Frantisek Cerny, Jan Drahokoupil, Josef Sepitka, and Zdenek Tolde. 2015. The Microstructure and Surface Hardness of Ti6Al4V Alloy Implanted with Nitrogen Ions at an Elevated Temperature. Journal of Alloys and Compounds 620: 48–54.

The microstructure and surface hardness of Ti6Al4V alloy implanted with nitrogen ions at an elevated temperature

Cerny, Frantisek, Petr Vlcak, Janez Kovac, Josef Sepitka, Martin Klima, and Libor Dvorak. 2014. Chemical Composition and Mechanical Characteristic of Nitrogen Ion Beam Mixed Carbon Nanolayer. Journal of Chemistry and Chemical Engineering 8 (5).

Vlcak, Petr, Frantisek Cerny, Zdenek Tolde, Josef Sepitka, Ivan Gregora, and Stanislav Danis. 2013. Mechanical and Tribological Properties of Carbon Thin Film with Tungsten Interlayer Prepared by Ion Beam Assisted Deposition. Journal of Materials 2013.

Vlcak, Petr, Frantisek Cerny, Zdenek Weiss, Stanislav Danis, Josef Sepitka, Zdenek Tolde, and Vladimir Jech. 2013. The Effect of Nitrogen Ion Implantation on the Surface Properties of Ti6Al4V Alloy Coated by a Carbon Nanolayer. Journal of Nanomaterials 2013.

The effect of nitrogen ion implantation on the surface properties of Ti6Al4V alloy coated by a carbon nanolayer