Ing. Jan Drahokoupil Ph.D.

Rust-accelerated powder X-ray diffraction simulation for high-throughput and machine-learning-driven materials science

Year of publication
2026
Publication
Journal of Applied Crystallography. 2026, 59(4), 1344-1350. ISSN 0021-8898.
Authors
Lebeda, M. Drahokoupil, J. Veřtát, P. Vlčák, P.
Link
https://doi.org/10.1107/S1600576726005273

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

Year of publication
2026
Publication
Surfaces and Interfaces. 2026, 80 1-13. ISSN 2468-0230.
Authors
Smola, V. Vlčák, P. Horažďovský, T. Šepitka, J. Drahokoupil, J. Tolde, Z. Lebeda, M. Školáková, A. Mašek, K.
Link
https://doi.org/10.1016/j.surfin.2025.108317

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

Year of publication
2026
Publication
Computational Materials Science. 2026, 265 ISSN 1879-0801.
Authors
Lebeda, M. Drahokoupil, J. Smola, V. Vlčák, P.
Link
https://doi.org/10.1016/j.commatsci.2026.114519

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

Year of publication
2026
Publication
Journal of Materials Research and Technology. 2026, 41 6766-6774. ISSN 2214-0697.
Authors
Lebeda, M. Drahokoupil, J. Mazáčová, V. Vlčák, P.
Link
https://doi.org/10.1016/j.jmrt.2026.02.204

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

Year of publication
2026
Publication
Journal of Computational Science. 2026, 96 1-10. ISSN 1877-7511.
Authors
Lebeda, M. Drahokoupil, J. Vlčák, P. Svoboda, Š. van de Walle, A.
Link
https://doi.org/10.1016/j.jocs.2026.102846

Lattice parameters and bulk modulus of SrTi1-xMnxO3 perovskites: A comparison of exchange-correlation functionals with experimental validation

Year of publication
2025
Publication
Computational Condensed Matter. 2025, 43 1-5. ISSN 2352-2143.
Authors
Lebeda, M. Drahokoupil, J. Kamba, S. Svoboda, Š. Smola, V. Dabrowski, B. Vlčák, P.
Link
https://doi.org/10.1016/j.cocom.2025.e01030

XRDlicious: an interactive web-based platform for online calculation of diffraction patterns and radial distribution functions from crystal structures

Year of publication
2025
Publication
Journal of Applied Crystallography. 2025, 58(5), 1810-1816. ISSN 1600-5767.
Authors
Lebeda, M. Drahokoupil, J. Veřtát, P. Svoboda, Š. Smola, V. Ahmed, U. Vlčák, P.
Link
https://doi.org/10.1107/S1600576725005370

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

Year of publication
2024
Publication
JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 2024, 20(23), 10676-10683. ISSN 1549-9626.
Authors
Lebeda, M. Drahokoupil, J. Löbel, L. Vlčák, P.
Link
https://doi.org/10.1021/acs.jctc.4c01225

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

Year of publication
2024
Publication
Results in Physics. 2024, 64 1-8. ISSN 2211-3797.
Authors
Svoboda, Š. Lebeda, M. Vlčák, P. Budinská, Z. Drahokoupil, J.
Link
https://doi.org/10.1016/j.rinp.2024.107943

Influence of nitrogen interstitials in alpha-titanium and nitrogen vacancies in 8-titanium nitride on lattice parameters and bulk modulus- computational study

Year of publication
2022
Publication
Computational Materials Science. 2022, 211 1-11. ISSN 0927-0256.
Authors
Lebeda, M. Vlčák, P. Drahokoupil, J.
Link
https://doi.org/10.1016/j.commatsci.2022.111509

Petrophysical record of evolution of weakly deformed low-porosity limestone revealed by small-angle neutron scattering, neutron diffraction and AMS study

Year of publication
2018
Publication
Geophysical Journal International. 2018, 215(2), 895-908. ISSN 0956-540X.
Authors
Machek, M. Kalvoda, L. Hladil, J. Roxerová, Z. Vratislav, S. Drahokoupil, J.
Link
https://doi.org/10.1093/GJI/GGY309

The relation between lattice parameters and very low twinning stress in Ni50Mn25+xGa25-x magnetic shape memory alloys

Year of publication
2016
Publication
SMART MATERIALS & STRUCTURES. 2016, 25(2), 1-6. ISSN 0964-1726.
Authors
Straka, L. Drahokoupil, J. Pacherova, O. Fabianova, K.
Link
https://doi.org/10.1088/0964-1726/25/2/025001

Structural Characterization and Mechanical Properties of a Titanium Nitride-Based Nanolayer Prepared by Nitrogen Ion Implantation on a Titanium Alloy

Year of publication
2016
Publication
Journal of Nanomaterials. 2016, 2016 ISSN 1687-4110.
Authors
Vlčák, P. Šepitka, J. Drahokoupil, J. Horažďovský, T. Tolde, Z.
Link
https://doi.org/10.1155/2016/9214204

Electromagnon in the Z -type hexaferrite (BaxSr1-x)3Co2Fe24 O41

Year of publication
2016
Publication
Physical Review B. 2016, 94(2), ISSN 1098-0121.
Authors
Kadlec, F. Kadlec, C. Vít, J. Borodavka, F. Kempa, M. Prokleška, J. Buršík, J. Uhrecký, R. Rols, S. Chai, Y. S. Zhai, K. Sun, Y. Drahokoupil, J. Goian, V. Kamba, S.
Link
https://doi.org/10.1103/PhysRevB.94.024419

Phase transformation in austenitic steel induced by plastic deformation

Year of publication
2011
Publication
Materials Structure in Chemistry, Biology, Physics and Technology. 2011, 18(4), 266-270. ISSN 1211-5894.
Authors
Drahokoupil, J. Haušild, P. Davydov, V. Pilvin, P.

Surface Layers´ Real Structure of Metals Exposed to Inhomogeneous Thermal Fields and Plastic Deformation

Year of publication
2010
Publication
Solid State Phenomena. 2010, -(163), 59-63. ISSN 1012-0394.
Authors
Pala, Z. Ganev, N. Drahokoupil, J. Sveshnikov, A.

The structure and mechanical properties of an AlCr6Fe2Ti1 alloy produced

Year of publication
2010
Publication
International Journal of Materials Research. 2010, 101(02), 307-309. ISSN 1862-5282.
Authors
Michalcová, A. Vojtěch, D. Novák, P. Šittner, P. Pilch, J. Drahokoupil, J. Kolařík, K.
Link
https://doi.org/10.3139/146.110274