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2026
A. Smekhova, A. Kuzmin, G. Muralikrishna et al. Impact of interstitial carbon on local lattice distortions in CoCrFeMnNi high-entropy alloys. Acta Materialia, 319, 122664, (2026)
A. Vishwakarma, S. Menon, F. Körmann et al. Foundational machine‐learning interatomic potential for simulating chemically complex Ni‐Based superalloys. Advanced Engineering Materials, 28, e71125, (2026)
Y. Ikeda, X. Xu, P. Kumar et al. Atomistic simulations of high-entropy alloys: from density functional theory to machine-learning interatomic potentials. Journal of Materials Science, xx, s10853, (2026)
F. Körmann, Y. Ikeda, K. Glazyrin et al. Hydrogen uptake and hydride formation in AlxCoCrFeNi high-entropy alloys: First-principles, universal-potential, and experimental study. Acta Materialia, 313, 122300, (2026)
P. Kumar, F. Körmann, K. Edalati et al. Hydrogen diffusion in TiCr2H Laves phases: A combined ab initio and machine-learning-potential study. Acta Materialia, 308, 122048, (2026)
Z. Pei, Y. Gong, P. Singh et al. Can chemical short-range order be transformed into a practical alloy-engineering tool?. Current Opinion in Solid State and Materials Science, 41, 101254, (2026)
K. Glazyrin, K. Spektor, M. Bykov et al. Synthesis of high-entropy hydride from the cantor alloy (fcc–CoCrFeNiMn) at extreme conditions. Nature Communications, 17, 2622, (2026)
F. Körmann, A. Forslund, Y. Ikeda et al. Impact of thermal excitations on the stabilization of the disordered VCoNi alloy. Physical Review Materials, 10, 023604, (2026)
X. Wu, Z. Sun, W. Guo et al. Microstructural origin of the simultaneous enhancements in strength and ductility of a nitrogen-doped high-entropy alloy. Acta Materialia, 304, 121753, (2026)
2025
J. Zhang, X. Xu, F. Körmann et al. Lattice distortions and non-sluggish diffusion in BCC refractory high entropy alloys. Acta Materialia, 297, 121283, (2025)
P. Kumar, F. Körmann, B. Grabowski et al. Machine learning potentials for hydrogen absorption in TiCr2 Laves phases. Acta Materialia, 297, 121319, (2025)
M.-Y. Sung, T.-J. Jang, S.-Y. Song et al. Ultrastrong and ductile CoNiMoAl medium-entropy alloys enabled by L1₂ nanoprecipitate-induced multiple deformation mechanisms. Journal of Materials Science & Technology, 225, 72-86, (2025)
C. Wu, Y. Gong, C. Liu et al. Hydrogen accommodation and its role in lattice symmetry in a TiNbZr medium-entropy alloy. Acta Materialia, 288, 120852, (2025)
2024
S. Ghosh, K. Ueltzen, J. George et al. Chemical ordering and magnetism in face-centered cubic CrCoNi alloy. npj Computational Materials, 10, 284, (2024)
L.-F. Zhu, F. Körmann, Q. Chen et al. Accelerating ab initio melting property calculations with machine learning: application to the high entropy alloy TaVCrW. npj Computational Materials, 10, 274, (2024)
2022
C. Wagner, A. Ferrari, J. Schreuer et al. Effects of Cr/Ni ratio on physical properties of Cr-Mn-Fe-Co-Ni high-entropy alloys. Acta Materialia, 227, 117693, (2022)
2020
L.-F. Zhu, F. Körmann, A. V. Ruban et al. Performance of the standard exchange-correlation functionals in predicting melting properties fully from first principles: application to Al and magnetic Ni. Physical Review B, 101, 144108, (2020)
2019
Y. Ikeda, I. Tanaka, J. Neugebauer et al. Impact of interstitial C on phase stability and stacking-fault energy of the CrMnFeCoNi high-entropy alloy. Physical Review Letters, 3, 113603, (2019)
2018
X. Zhang, B. Grabowski, F. Körmann et al. Temperature dependence of the stacking-fault Gibbs energy for Al, Cu, and Ni. Physical Review B, 98, 224106, (2018)
I. Stockem, A. Bergman, A. Glensk et al. Anomalous phonon lifetime shortening in paramagnetic CrN caused by spin-lattice coupling: A combined spin and ab initio molecular dynamics study. Physical Review Letters, 121, 125902, (2018)
Y. Ikeda, F. Körmann, I. Tanaka et al. Impact of chemical fluctuations on Stacking-Fault energies of CrCoNi and CrMnFeCoNi high-entropy alloys from first principles. Entropy, 20, 655, (2018)
Y. Gong, B. Grabowski, A. Glensk et al. Temperature dependence of the Gibbs energy of vacancy formation of fcc Ni. Physical Review B, 97, 214106, (2018)
B. Dutta, F. Körmann, T. Hickel et al. Impact of Co and Fe doping on the martensitic transformation and the magnetic properties in Ni-Mn-based Heusler alloys. Physica Status Solidi b, 255, 1700455, (2018)
Y. Ikeda, F. Körmann, B. Dutta et al. Temperature-dependent phonon spectra of magnetic random solid solutions. Computational Materials, 4, 7, (2018)
2017
Z. Li, F. Körmann, B. Grabowski et al. Ab initio assisted design of quinary dual-phase high-entropy alloys with transformation-induced plasticity. Acta Materialia, 136, 262-270, (2017)
F. Körmann, Y. Ikeda, B. Grabowski et al. Phonon broadening in high entropy alloys. Computational Materials, 3, 36, (2017)
F. Körmann, A. Ruban, M. Sluiter. Long-ranged interactions in bcc NbMoTaW high-entropy alloys. Materials Research Letters, 5, 35-40, (2017)
X. Zhang, B. Grabowski, F. Körmann et al. Accurate electronic free energies of the 3d, 4d, and 5d transition metals at high temperatures. Physical Review B, 95, 165126, (2017)
2014
F. Körmann, B. Grabowski, B. Dutta et al. Temperature dependent magnon-phonon coupling in bcc Fe from theory and experiment. Physical Review Letters, 113, 165503, (2014)
M. Palumbo, S. Fries, A. Dal Corso et al. Reliability evaluation of thermophysical properties from first-principles calculations. Journal of Physics: Condensed Matter, 26, 335401, (2014)
F. Körmann, A. Breidi, S. Dudarev et al. Lambda transitions in materials science: recent advances in CALPHAD and first-principles modelling. Physica Status Solidi B, 251, 53-80, (2014)
2013
F. Körmann, B. Grabowski, P. Söderlind et al. Thermodynamic modelling of chromium: strong and weak magnetic coupling. Journal of Physics: Condensed Matter, 25, 425401, (2013)
2012
F. Körmann, A. Dick, B. Grabowski et al. Atomic forces at finite magnetic temperatures: phonons in paramagnetic iron. Physical Review B, 85, 125104, (2012)
T. Hickel, B. Grabowski, F. Körmann et al. Advancing density functional theory to finite temperatures: methods and applications in steel design. Journal of Physics: Condensed matter, 24, 053202, (2012)
2011
A. Dick, F. Körmann, T. Hickel et al. Ab initio based determination of thermodynamic properties of cementite including vibronic, magnetic and electronic excitations. Physical Review B, 84, 125101, (2011)
F. Körmann, A. Dick, T. Hickel et al. Role of spin quantization in determining the thermodynamic properties of magnetic transition metals. Physical Review B, 83, 165114, (2011)
M. Friák, T. Hickel, F. Körmann et al. Determining the elasticity of materials employing quantum-mechanical approaches: from the electronic ground state to the limits of materials stability. Steel Research International, 82, 86-100, (2011)
2010
F. Körmann, A. Dick, T. Hickel et al. Rescaled Monte Carlo approach for magnetic systems: ab initio thermodynamics of bcc iron. Physical Review B, 81, 134425, (2010)
B. Hallstedt, D. Djurovic, J. von Appen et al. Thermodynamic properties of cementite (Fe₃C). CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry, 34, 129-133, (2010)
2009
F. Körmann, A. Dick, T. Hickel et al. Pressure dependence of the Curie temperature in bcc iron studied by ab initio simulations. Physical Review B, 79, 184406-184411, (2009)
T. Hickel, A. Dick, B. Grabowski et al. Steel design from fully parameter-free ab initio computer simulations. Steel Research International, 80, 4-8, (2009)
2008
F. Körmann, A. Dick, B. Grabowski et al. Free energy of bcc iron: Integrated ab initio derivation of vibrational, electronic, and magnetic contributions. Physical Review B, 78, 033102, (2008)