| Atomistic modeling of bulk and grain boundary diffusion in solid electrolyte\texorpdfstring {Li\textsubscript {6} PS\textsubscript {5} Cl}{Li6PS5Cl} using machine-learning … Y Ou, Y Ikeda, L Scholz, S Divinski, F Fritzen, B Grabowski arXiv preprint arXiv:2407.04126, 2024 | | 2024 |
| Origin of the yield stress anomaly in L12 intermetallics unveiled with physically-informed machine-learning potentials X Xu, X Zhang, E Bitzek, S Schmauder, B Grabowski arXiv preprint arXiv:2406.04948, 2024 | | 2024 |
| Machine learning to explore high-entropy alloys with desired enthalpy for room-temperature hydrogen storage: Prediction of density functional theory and experimental data S Dangwal, Y Ikeda, B Grabowski, K Edalati Chemical Engineering Journal, 152606, 2024 | | 2024 |
| Melting properties of the refractory metals V and W and the binary VW alloy fully from first principles LF Zhu, P Srinivasan, Y Gong, T Hickel, B Grabowski, F Körmann, ... Physical Review B 109 (9), 094110, 2024 | | 2024 |
| Accurate complex-stacking-fault Gibbs energy in Ni3Al at high temperatures X Xu, X Zhang, A Ruban, S Schmauder, B Grabowski Scripta Materialia 242, 115934, 2024 | 1 | 2024 |
| Sc diffusion in HCP high entropy alloys S Sen, X Zhang, L Rogal, J Schell, G Wilde, B Grabowski, SV Divinski Scripta Materialia 242, 115917, 2024 | 1 | 2024 |
| Moment tensor potential for static and dynamic investigations of screw dislocations in bcc Nb N Zotov, K Gubaev, J Wörner, B Grabowski Modelling and Simulation in Materials Science and Engineering 32 (3), 035032, 2024 | 1 | 2024 |
| Microstructure stability and self-diffusion in the equiatomic HfScTiZr HCP multi-principal element alloy GM Muralikrishna, S Sen, SK Ayyappan, S Sankaran, K Guruvidyathri, ... Journal of Alloys and Compounds 976, 173196, 2024 | | 2024 |
| Electronic Moment Tensor Potentials include both electronic and vibrational degrees of freedom P Srinivasan, D Demuriya, B Grabowski, A Shapeev npj Computational Materials 10 (1), 41, 2024 | 1 | 2024 |
| Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition JH Jung, A Forslund, P Srinivasan, B Grabowski Physical Review B 108 (18), 184107, 2023 | 2 | 2023 |
| Ab initio machine-learning unveils strong anharmonicity in non-Arrhenius self-diffusion of tungsten X Zhang, SV Divinski, B Grabowski arXiv preprint arXiv:2311.00633, 2023 | 2 | 2023 |
| Topochemical Fluorination of LaBaInO4 to LaBaInO3F2, Their Optical Characterization, and Photocatalytic Activities for Hydrogen Evolution S Perween, K Wissel, Z Dallos, M Weiss, Y Ikeda, S Vasala, S Strobel, ... Inorganic Chemistry 62 (40), 16329-16342, 2023 | | 2023 |
| Strong impact of spin fluctuations on the antiphase boundaries of weak itinerant ferromagnetic Ni3Al X Xu, X Zhang, A Ruban, S Schmauder, B Grabowski Acta Materialia 255, 118986, 2023 | 5 | 2023 |
| Dissolution and Recrystallization Behavior of Li3PS4 in Different Organic Solvents with a Focus on N-Methylformamide K Wissel, LM Riegger, C Schneider, AI Waidha, T Famprikis, Y Ikeda, ... ACS Applied Energy Materials 6 (15), 7790-7802, 2023 | 8 | 2023 |
| Performance of two complementary machine-learned potentials in modelling chemically complex systems K Gubaev, V Zaverkin, P Srinivasan, AI Duff, J Kästner, B Grabowski npj Computational Materials 9 (1), 129, 2023 | 6 | 2023 |
| Interstitials in compositionally complex alloys I Baker, B Grabowski, SV Divinski, X Zhang, Y Ikeda MRS Bulletin 48 (7), 769-776, 2023 | 2 | 2023 |
| Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals A Forslund, JH Jung, P Srinivasan, B Grabowski Physical Review B 107 (17), 174309, 2023 | 10 | 2023 |
| Does Zn mimic diffusion of Al in the HCP Al-Sc-Hf-Ti-Zr high entropy alloys? S Sen, X Zhang, L Rogal, G Wilde, B Grabowski, SV Divinski Scripta Materialia 229, 115376, 2023 | 3 | 2023 |
| ‘Anti-sluggish’Ti diffusion in HCP high-entropy alloys: Chemical complexity vs. lattice distortions S Sen, X Zhang, L Rogal, G Wilde, B Grabowski, SV Divinski Scripta Materialia 224, 115117, 2023 | 19 | 2023 |
| High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials JH Jung, P Srinivasan, A Forslund, B Grabowski npj Computational Materials 9 (1), 3, 2023 | 23 | 2023 |
Jörg NeugebauerDirector, Max-Planck-Institut für Eisenforschung在 mpie.de 的电子邮件经过验证
