PUMA

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Ultrastrong and ductile CoNiMoAl medium-entropy alloys enabled by L12 nanoprecipitate-induced multiple deformation mechanisms
M. Sung, T. Jang, S. Song, G. Lee, K. Ryou, S. Oh, B. Lee, P. Choi, J. Neugebauer, B. Grabowski and 4 other author(s). Journal of Materials Science & Technology, (August 2025)
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Accurate complex-stacking-fault Gibbs energy in Ni3Al at high temperatures
X. Xu, X. Zhang, A. Ruban, S. Schmauder, and B. Grabowski. Scripta materialia, (2024)
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Microstructure stability and self-diffusion in the equiatomic HfScTiZr HCP multi-principal element alloy
G. Muralikrishna, S. Sen, S. Ayyappan, S. Sankaran, K. Guruvidyathri, J. Schell, L. Rogal, X. Zhang, J. Mayer, B. Grabowski and 2 other author(s). Journal of alloys and compounds, (2024)
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Melting properties of the refractory metals V and W and the binary VW alloy fully from first principles
L. Zhu, P. Srinivasan, Y. Gong, T. Hickel, B. Grabowski, F. Körmann, and J. Neugebauer. Physical review. B, Condensed matter and materials physics, 109 (9): 094110 (2024)
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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, and K. Edalati. (2024)
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Accelerating ab initio melting property calculations with machine learning: application to the high entropy alloy TaVCrW
L. Zhu, F. Körmann, Q. Chen, M. Selleby, J. Neugebauer, and B. Grabowski. npj Computational Materials, 10 (1): 274 (Nov 29, 2024)
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Energetics of Point Defects in D0a Ag3Sn : First-Principles Calculations
N. Zotov. Physica status solidi. B, Basic solid state physics, 262 (3): 2400354 (2024)
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Data for: Electronic Moment Tensor Potentials include both electronic and vibrational degrees of freedom
P. Srinivasan, D. Demuriya, B. Grabowski, and A. Shapeev. Dataset, (2024)Related to: Srinivasan, P., Demuriya, D., Grabowski, B. et al. Electronic Moment Tensor Potentials include both electronic and vibrational degrees of freedom. npj Comput Mater 10, 41 (2024). doi: 10.1038/s41524-024-01222-9.
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Data for: Ab initio machine-learning unveils strong anharmonicity in non-Arrhenius self-diffusion of tungsten
X. Zhang. Dataset, (2024)Related to: Zhang, X., Divinski, S.V. & Grabowski, B. Ab initio machine-learning unveils strong anharmonicity in non-Arrhenius self-diffusion of tungsten. Nat Commun 16, 394 (2025). doi: 10.1038/s41467-024-55759-w.
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Origin of the yield stress anomaly in L12 2 intermetallics unveiled with physically informed machine-learning potentials
X. Xu, X. Zhang, E. Bitzek, S. Schmauder, and B. Grabowski. Acta materialia, (2024)
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Electronic Moment Tensor Potentials include both electronic and vibrational degrees of freedom
P. Srinivasan, D. Demuriya, B. Grabowski, and A. Shapeev. npj computational materials, (2024)
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Origin of the yield stress anomaly in L12 intermetallics unveiled with physically informed machine-learning potentials
X. Xu, X. Zhang, E. Bitzek, S. Schmauder, and B. Grabowski. Acta Materialia, (December 2024)
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Data for: Atomistic modeling of bulk and grain boundary diffusion in solid electrolyte Li6PS5Cl using machine-learning interatomic potentials
Y. Ou, Y. Ikeda, L. Scholz, S. Divinski, F. Fritzen, and B. Grabowski. Dataset, (2024)Related to: Yongliang Ou, Yuji Ikeda, Lena Scholz, Sergiy Divinski, Felix Fritzen, Blazej Grabowski (2024). Atomistic modeling of bulk and grain boundary diffusion in solid electrolyte Li6PS5Cl using machine-learning interatomic potentials. arXiv: 2407.04126.
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Atomistic modeling of bulk and grain boundary diffusion in solid electrolyte Li6PS5Cl using machine-learning interatomic potentials
Y. Ou, Y. Ikeda, L. Scholz, S. Divinski, F. Fritzen, and B. Grabowski. Physical Review Materials, (November 2024)
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Moment tensor potential for static and dynamic investigations of screw dislocations in bcc Nb
N. Zotov, K. Gubaev, J. Wörner, and B. Grabowski. Modelling and simulation in materials science and engineering, 32 (3): 035032 (2024)
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Sc diffusion in HCP high entropy alloys
S. Sen, X. Zhang, L. Rogal, J. Schell, G. Wilde, B. Grabowski, and S. V. Divinski. Scripta materialia, (2024)
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Comments on: “Low temperature engineering feasibility of high reflective Ag–Sn films from experimental and thermodynamic views” [Mater. Phys. Chem. 254 (2020) 123490]
N. Zotov, and E. Mittemeijer. Materials chemistry and physics, (2024)Comment on: https://doi.org/10.1016/j.matchemphys.2020.123490.
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Dynamically stabilized phases with full ab initio accuracy : Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition
J. Jung, A. Forslund, P. Srinivasan, and B. Grabowski. Physical review. B, Condensed matter and materials physics, 108 (18): 184107 (2023)
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Strong impact of spin fluctuations on the antiphase boundaries of weak itinerant ferromagnetic Ni3Al
X. Xu, X. Zhang, A. Ruban, S. Schmauder, and B. Grabowski. Acta materialia, (2023)
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Performance of two complementary machine-learned potentials in modelling chemically complex systems
K. Gubaev, V. Zaverkin, P. Srinivasan, A. Duff, J. Kästner, and B. Grabowski. npj computational materials, 9 (1): 129 (2023)
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Thermodynamic properties on the homologous temperature scale from direct upsampling : Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals
A. Forslund, J. Jung, P. Srinivasan, and B. Grabowski. Physical review. B, Condensed matter and materials physics, 107 (17): 174309 (2023)
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Interstitials in compositionally complex alloys
I. Baker, B. Grabowski, S. Divinski, X. Zhang, and Y. Ikeda. MRS bulletin, 48 (7): 769-776 (2023)
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The 2023 terahertz science and technology roadmap
A. Leitenstorfer, A. Moskalenko, T. Kampfrath, J. Kono, E. Castro-Camus, K. Peng, N. Qureshi, D. Turchinovich, K. Tanaka, A. Markelz and 44 other author(s). Journal of physics. D, Applied physics, 56 (22): 223001 (2023)
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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, P. Schützendübe, P. Jeschenko, U. Kolb and 3 other author(s). Inorganic chemistry, 62 (40): 16329–16342 (2023)
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‘Anti-sluggish’ Ti diffusion in HCP high-entropy alloys : Chemical complexity vs. lattice distortions
S. Sen, X. Zhang, L. Rogal, G. Wilde, B. Grabowski, and S. Divinski. Scripta materialia, (2023)
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Data for: Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition
J. Jung, A. Forslund, P. Srinivasan, and B. Grabowski. Dataset, (2023)Related to: J. H. Jung, A. Forslund, P. Srinivasan, and B. Grabowski, Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition, Phys. Rev. B 108, 184107 (2023). doi: 10.1103/PhysRevB.108.184107.
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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, and S. Divinski. Scripta materialia, (2023)
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Temperature dependence of (111) and (110) ceria surface energy
A. Kholtobina, A. Forslund, A. Ruban, B. Johansson, and N. Skorodumova. Physical review. B, Condensed matter and materials physics, 107 (3): 035407 (2023)
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High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials
J. Jung, P. Srinivasan, A. Forslund, and B. Grabowski. npj computational materials, (2023)
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Compositive role of refractory element Mo in improving strength and ductility of face-centered-cubic complex concentrated alloys
T. Jang, Y. Lee, Y. Ikeda, F. Körmann, J. Baek, H. Do, Y. Choi, H. Gwon, J. Suh, H. Kim and 3 other author(s). Acta materialia, (2023)
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