Advancing materials design by high-accuracy finite-temperature first principles calculations accelerated by machine learning potentials

Project Information

Materials 4.0

Grant agreement ID: 865855

DOI

10.3030/865855

EC signature date 27 February 2020

Start date 1 January 2021

End date 31 December 2025

Funded under

• EXCELLENT SCIENCE - European Research Council (ERC)

Total cost

€ 2 000 000,00

EU contribution

€ 2 000 000,00

Coordinated by

UNIVERSITY OF STUTTGART
Germany

CORDIS provides links to public deliverables and publications of HORIZON projects.

Links to deliverables and publications from FP7 projects, as well as links to some specific result types such as dataset and software, are dynamically retrieved from OpenAIRE .

Publications

Peer reviewed articles (41)

Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals

Author(s): Axel Forslund; Jong Hyun Jung; Prashanth Srinivasan; Blazej Grabowski
Published in: Physical Review B, Issue 107, 2023, Page(s) 174309, ISSN 2469-9950
Publisher: American Physical Society
DOI: 10.1103/physrevb.107.174309

Thermodynamics up to the melting point in a TaVCrW high entropy alloy: Systematic ab initio study aided by machine learning potentials

Author(s): Ying Zhou, Prashanth Srinivasan, Fritz Körmann, Blazej Grabowski, Roger Smith, Pooja Goddard, Andrew Ian Duff
Published in: Physical Review B, Issue 105, 2022, Page(s) 214302, ISSN 2469-9950
Publisher: American Physical Society
DOI: 10.1103/physrevb.105.214302

Performance of two complementary machine-learned potentials in modelling chemically complex systems

Author(s): Konstantin Gubaev; Viktor Zaverkin; Prashanth Srinivasan; Andrew Ian Duff; Johannes Kästner; Blazej Grabowski
Published in: npj Computational Materials, Issue 9, 2023, Page(s) 129, ISSN 2057-3960
Publisher: Nature portfolio
DOI: 10.1038/s41524-023-01073-w

Interstitials in compositionally complex alloys

Author(s): Ian Baker; Blazej Grabowski; Sergiy V. Divinski; Xi Zhang; Yuji Ikeda
Published in: MRS Bulletin, Issue 48, 2023, Page(s) 769, ISSN 1938-1425
Publisher: Springer, Materials Research Society
DOI: 10.1557/s43577-023-00558-9

Finite-temperature interplay of structural stability, chemical complexity, and elastic properties of bcc multicomponent alloys from ab initio trained machine-learning potentials

Author(s): Konstantin Gubaev, Yuji Ikeda, Ferenc Tasnádi, Jörg Neugebauer, Alexander V. Shapeev, Blazej Grabowski, Fritz Körmann
Published in: Physical Review Materials, Issue 5, 2021, Page(s) 073801, ISSN 2475-9953
Publisher: American Physical Society
DOI: 10.1103/physrevmaterials.5.073801

"Origin of the yield stress anomaly in L1<mml:math xmlns:mml=""http://www.w3.org/1998/Math/MathML"" altimg=""si201.svg"" display=""inline"" id=""d1e466""><mml:msub><mml:mrow/><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:math> intermetallics unveiled with physically informed machine-learning potentials"

Author(s): Xiang Xu, Xi Zhang, Erik Bitzek, Siegfried Schmauder, Blazej Grabowski
Published in: Acta Materialia, Issue 281, 2024, Page(s) 120423, ISSN 1359-6454
Publisher: Elsevier BV
DOI: 10.1016/j.actamat.2024.120423

"Atomistic modeling of bulk and grain boundary diffusion in solid electrolyte <mml:math xmlns:mml=""http://www.w3.org/1998/Math/MathML""><mml:mrow><mml:msub><mml:mi>Li</mml:mi><mml:mn>6</mml:mn></mml:msub><mml:msub><mml:mi>PS</mml:mi><mml:mn>5</mml:mn></mml:msub><mml:mi>Cl</mml:mi></mml:mrow></mml:math> using machine-learning interatomic potentials"

Author(s): Yongliang Ou, Yuji Ikeda, Lena Scholz, Sergiy Divinski, Felix Fritzen, Blazej Grabowski
Published in: Physical Review Materials, Issue 8, 2024, Page(s) 24, ISSN 2475-9953
Publisher: American Physical Society (APS), Physical Review Materials
DOI: 10.1103/physrevmaterials.8.115407

Ab initio surface free energies of tungsten with full account of thermal excitations

Author(s): Axel Forslund, Andrei Ruban
Published in: Physical Review B, Issue 105, 2022, Page(s) 045403, ISSN 2469-9950
Publisher: American Physical Society
DOI: 10.1103/physrevb.105.045403

Machine learning potentials for hydrogen absorption in TiCr2 Laves phases

Author(s): Pranav Kumar, Fritz Körmann, Blazej Grabowski, Yuji Ikeda
Published in: Acta Materialia, Issue 297, 2025, Page(s) 121319, ISSN 1359-6454
Publisher: Elsevier BV
DOI: 10.1016/j.actamat.2025.121319

Recent Advances in Understanding Diffusion in Multiprincipal Element Systems

Author(s): Anuj Dash, Aloke Paul, Sandipan Sen, Sergiy Divinski, Julia Kundin, Ingo Steinbach, Blazej Grabowski, Xi Zhang
Published in: Annual Review of Materials Research, Issue 52, 2022, Page(s) 383–409, ISSN 1531-7331
Publisher: Annual Reviews, Inc.
DOI: 10.1146/annurev-matsci-081720-092213

Moment tensor potential for static and dynamic investigations of screw dislocations in bcc Nb

Author(s): Nikolay Zotov, Konstantin Gubaev, Julian Wörner, Blazej Grabowski
Published in: Modelling and Simulation in Materials Science and Engineering, Issue 32, 2024, Page(s) 035032, ISSN 0965-0393
Publisher: Institute of Physics Publishing
DOI: 10.1088/1361-651x/ad2d68

Ultrastrong and ductile CoNiMoAl medium-entropy alloys enabled by L12 nanoprecipitate-induced multiple deformation mechanisms

Author(s): Min Young Sung, Tae Jin Jang, Sang Yoon Song, Gunjick Lee, KenHee Ryou, Sang-Ho Oh, Byeong-Joo Lee, Pyuck-Pa Choi, Jörg Neugebauer, Blazej Grabowski, Fritz Körmann, Yuji Ikeda, Alireza Zargaran, Seok Su Sohn
Published in: Journal of Materials Science &amp; Technology, Issue 225, 2025, Page(s) 72-86, ISSN 1005-0302
Publisher: Allerton Press Inc.
DOI: 10.1016/j.jmst.2024.11.026

High-entropy hydrides for fast and reversible hydrogen storage at room temperature: Binding-energy engineering via first-principles calculations and experiments

Author(s): Abbas Mohammadi, Yuji Ikeda, Parisa Edalati, Masaki Mito, Blazej Grabowski, Hai-Wen Li, Kaveh Edalati
Published in: Acta Materialia, Issue 236, 2022, Page(s) 118117, ISSN 1359-6454
Publisher: Elsevier BV
DOI: 10.1016/j.actamat.2022.118117

Accelerating ab initio melting property calculations with machine learning: application to the high entropy alloy TaVCrW

Author(s): Li-Fang Zhu, Fritz Körmann, Qing Chen, Malin Selleby, Jörg Neugebauer, Blazej Grabowski
Published in: npj Computational Materials, Issue 10, 2024, Page(s) 11, ISSN 2057-3960
Publisher: Springer Science and Business Media LLC
DOI: 10.1038/s41524-024-01464-7

Comprehensive Understanding of H Adsorption on MoO₃ from Systematic <i>Ab Initio</i> Simulations

Author(s): Yuji Ikeda; Deven P. Estes; Blazej Grabowski
Published in: The Journal of Physical Chemistry C, Issue 126, 2022, Page(s) 7728–7738, ISSN 1932-7447
Publisher: American Chemical Society
DOI: 10.1021/acs.jpcc.2c01085

Ab initio simulations of the surface free energy of TiN(001)

Author(s): Axel Forslund, Xi Zhang, Blazej Grabowski, Alexander V. Shapeev, Andrei V. Ruban
Published in: Physical Review B, Issue 103, 2021, Page(s) 195428, ISSN 2469-9950
Publisher: American Physical Society
DOI: 10.1103/physrevb.103.195428

Accurate complex-stacking-fault Gibbs energy in Ni3Al at high temperatures

Author(s): Xiang Xu, Xi Zhang, Andrei Ruban, Siegfried Schmauder, Blazej Grabowski
Published in: Scripta Materialia, Issue 242, 2024, Page(s) 115934, ISSN 1359-6462
Publisher: Pergamon Press Ltd.
DOI: 10.1016/j.scriptamat.2023.115934

High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials

Author(s): Jong Hyun Jung; Prashanth Srinivasan; Axel Forslund; Blazej Grabowski
Published in: npj Computational Materials, Issue 9, 2023, Page(s) 3, ISSN 2057-3960
Publisher: Nature portfolio
DOI: 10.1038/s41524-022-00956-8

Dynamically stabilized phases with full <i>ab initio</i> accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition

Author(s): Jong Hyun Jung; Axel Forslund; Prashanth Srinivasan; Blazej Grabowski
Published in: Physical Review B, Issue 108, 2023, Page(s) 184107, ISSN 2469-9969
Publisher: American Physical Society
DOI: 10.1103/physrevb.108.184107

Entropy of kink pair formation on screw dislocations: an accelerated molecular dynamics study

Author(s): Nikolay Zotov, Blazej Grabowski
Published in: Modelling and Simulation in Materials Science and Engineering, Issue 30, 2022, Page(s) 065004, ISSN 0965-0393
Publisher: Institute of Physics Publishing
DOI: 10.1088/1361-651x/ac7ac9

Magnetic Moment Tensor Potentials for collinear spin-polarized materials reproduce different magnetic states of bcc Fe

Author(s): Ivan Novikov; Blazej Grabowski; Fritz Körmann; Alexander Shapeev
Published in: npj Computational Materials, Issue 8, 2022, Page(s) 13, ISSN 2057-3960
Publisher: Nature portfolio
DOI: 10.1038/s41524-022-00696-9

Electronic Moment Tensor Potentials include both electronic and vibrational degrees of freedom

Author(s): Prashanth Srinivasan, David Demuriya, Blazej Grabowski, Alexander Shapeev
Published in: npj Computational Materials, Issue 10, 2024, Page(s) 10, ISSN 2057-3960
Publisher: Springer Science and Business Media LLC, npj Computational Materials
DOI: 10.1038/s41524-024-01222-9

Ab initio machine-learning unveils strong anharmonicity in non-Arrhenius self-diffusion of tungsten

Author(s): Xi Zhang, Sergiy V. Divinski, Blazej Grabowski
Published in: Nature Communications, Issue 16, 2025, Page(s) 11, ISSN 2041-1723
Publisher: Nature Publishing Group
DOI: 10.1038/s41467-024-55759-w

Lattice distortions and non-sluggish diffusion in BCC refractory high entropy alloys

Author(s): Jingfeng Zhang, Xiang Xu, Fritz Körmann, Wen Yin, Xi Zhang, Christian Gadelmeier, Uwe Glatzel, Blazej Grabowski, Runxia Li, Gang Liu, Biao Wang, Gerhard Wilde, Sergiy V. Divinski
Published in: Acta Materialia, Issue 297, 2025, Page(s) 121283, ISSN 1359-6454
Publisher: Elsevier BV
DOI: 10.1016/j.actamat.2025.121283

Dissolution and Recrystallization Behavior of Li3PS4 in Different Organic Solvents with a Focus on N‐Methylformamide

Author(s): Kerstin Wissel; Luise M. Riegger; Christian Schneider; Aamir I. Waidha; Theodosios Famprikis; Yuji Ikeda; Blazej Grabowski; Robert E. Dinnebier; Bettina V. Lotsch; Jürgen Janek; Wolfgang Ensinger; Oliver Clemens
Published in: ACS Applied Energy Materials, Issue 6, 2023, Page(s) 7790, ISSN 2574-0962
Publisher: American Chemical Society
DOI: 10.1021/acsaem.2c03278

Electronic Moment Tensor Potentials include both electronic and vibrational degrees of freedom

Author(s): Prashanth Srinivasan, David Demuriya, Blazej Grabowski, Alexandar Shapeev
Published in: npj Computational Materials, Issue 10, 2024, Page(s) 41, ISSN 2057-3960
Publisher: Nature Portfolio
DOI: 10.1038/541524-024-01222-9

Anharmonicity in bcc refractory elements: A detailed ab initio analysis

Author(s): Prashanth Srinivasan; Alexander Shapeev; Jörg Neugebauer; Fritz Körmann; Blazej Grabowski
Published in: Physical Review B, Issue 107, 2023, Page(s) 014301, ISSN 2469-9950
Publisher: American Physical Society
DOI: 10.1103/physrevb.107.014301

Thermally-activated dislocation mobility in bcc metals: An accelerated molecular dynamics study

Author(s): Blazej Grabowski, Nikolay Zotov
Published in: Computational Materials Science, Issue 200, 2021, Page(s) 110804, ISSN 0927-0256
Publisher: Elsevier BV
DOI: 10.1016/j.commatsci.2021.110804

Structural and Magnetic Properties of BaFeO2.667 Synthesized by Oxidizing BaFeO2.5 Obtained via Nebulized Spray Pyrolysis

Author(s): Stephan Wollstadt; Stephan Wollstadt; Yuji Ikeda; Abhishek Sarkar; Abhishek Sarkar; Sami Vasala; Claudia Fasel; Lambert Alff; Robert Kruk; Blazej Grabowski; Oliver Clemens; Oliver Clemens
Published in: Inorganic Chemistry, Issue 60, 2021, Page(s) 10923−10933, ISSN 0020-1669
Publisher: American Chemical Society
DOI: 10.1021/acs.inorgchem.1c00434

Melting properties of the refractory metals V and W and the binary VW alloy fully from first principles

Author(s): Li-Fang Zhu, Prashanth Srinivasan, Yilun Gong, Tilmann Hickel, Blazej Grabowski, Fritz Körmann, Jörg Neugebauer
Published in: Physical Review B, Issue 109, 2024, Page(s) 18, ISSN 2469-9950
Publisher: American Physical Society (APS), Physical Review B
DOI: 10.1103/physrevb.109.094110

Strong impact of spin fluctuations on the antiphase boundaries of weak itinerant ferromagnetic Ni3Al

Author(s): Xiang Xu; Xi Zhang; Andrei Ruban; Siegfried Schmauder; Blazej Grabowski
Published in: Acta Materialia, Issue 255, 2023, Page(s) 118986, ISSN 1359-6454
Publisher: Elsevier BV
DOI: 10.1016/j.actamat.2023.118986

Li5Sn, the Most Lithium-Rich Binary Stannide: A Combined Experimental and Computational Study

Author(s): Robert U. Stelzer, Yuji Ikeda, Prashanth Srinivasan, Tanja S. Lehmann, Blazej Grabowski, Rainer Niewa
Published in: Journal of the American Chemical Society, Issue 144, 2022, Page(s) 7096−7110, ISSN 0002-7863
Publisher: American Chemical Society
DOI: 10.1021/jacs.1c10640

Molecular dynamics simulations of screw dislocation mobility in bcc Nb

Author(s): Nikolay Zotov, Blazej Grabowski
Published in: Modelling and Simulation in Materials Science and Engineering, Issue 29, 2021, Page(s) 085007, ISSN 0965-0393
Publisher: Institute of Physics Publishing
DOI: 10.1088/1361-651x/ac2b02

Machine learning to explore high-entropy alloys with desired enthalpy for room-temperature hydrogen storage: Prediction of density functional theory and experimental data

Author(s): Shivam Dangwal, Yuji Ikeda, Blazej Grabowski, Kaveh Edalati
Published in: Chemical Engineering Journal, Issue 493, 2024, Page(s) 152606, ISSN 1385-8947
Publisher: Elsevier BV
DOI: 10.1016/j.cej.2024.152606

Sc diffusion in HCP high entropy alloys

Author(s): Sandipan Sen, Xi Zhang, Lukasz Rogal, Juliana Schell, Gerhard Wilde, Blazej Grabowski, Sergiy V. Divinski
Published in: Scripta Materialia, Issue 242, 2024, Page(s) 115917, ISSN 1359-6462
Publisher: Pergamon Press Ltd.
DOI: 10.1016/j.scriptamat.2023.115917

Temperature dependence of (111) and (110) ceria surface energy

Author(s): Anastasiia S. Kholtobina; Axel Forslund; Andrei V. Ruban; Börje Johansson; Natalia V. Skorodumova
Published in: Physical Review B, Issue 107, 2023, Page(s) 035407, ISSN 2469-9969
Publisher: American Physical Society
DOI: 10.1103/physrevb.107.035407

Atomistic simulations of the deformation behavior of an Nb nanowire embedded in a NiTi shape memory alloy

Author(s): Jung Soo Lee, Won-Seok Ko, Blazej Grabowski
Published in: Acta Materialia, Issue 228, 2022, Page(s) 117764, ISSN 1359-6454
Publisher: Elsevier BV
DOI: 10.1016/j.actamat.2022.117764

Topochemical Fluorination of LaBaInO4 to LaBaInO3F2, Their Optical Characterization and Photocatalytic Activities for Hydrogen Evolution

Author(s): Shama Perween; Kerstin Wissel; Zsolt Dallos; Morten Weiss; Yuji Ikeda; Sami Vasala; Sabine Strobel; Peter Schuetzenduebe; Pascal M. Jeschenko; Ute Kolb; Roland Marschall; Blazej Grabowski; Pieter Glatzel
Published in: Inorganic Chemistry, Issue 62, 2023, Page(s) 16329−16342, ISSN 0020-1669
Publisher: American Chemical Society
DOI: 10.1021/acs.inorgchem.3c01682

Approximating the impact of nuclear quantum effects on thermodynamic properties of crystalline solids by temperature remapping

Author(s): Raynol Dsouza, Liam Huber, Blazej Grabowski, Jörg Neugebauer
Published in: Physical Review B, Issue 105, 2022, Page(s) 184111, ISSN 2469-9950
Publisher: American Physical Society
DOI: 10.1103/physrevb.105.184111

Microstructure stability and self-diffusion in the equiatomic HfScTiZr HCP multi-principal element alloy

Author(s): G. Mohan Muralikrishna, Sandipan Sen, Sai Kumaran Ayyappan, S. Sankaran, K. Guruvidyathri, Juliana Schell, Lukasz Rogal, Xi Zhang, Joachim Mayer, Blazej Grabowski, Gerhard Wilde, Sergiy V. Divinski
Published in: Journal of Alloys and Compounds, Issue 976, 2025, Page(s) 173196, ISSN 0925-8388
Publisher: Elsevier BV
DOI: 10.1016/j.jallcom.2023.173196

Dynamic stabilization of perovskites at elevated temperatures:A comparison between cubic BaFeO3 and vacancy-ordered monoclinic BaFeO2.67

Author(s): Yongliang Ou; Yuji Ikeda; Oliver Clemens; Blazej Grabowski
Published in: Physical Review B, Issue 106, 2022, Page(s) 064308, ISSN 2469-9950
Publisher: American Physical Society
DOI: 10.1103/physrevb.106.064308

Thesis and dissertations (1)

Perovskite oxyfluorides: A study on the topochemical fluorination of the Ba-Fe-O model system for possible SOFC cathode applications

Author(s): Wollstadt, Stephan
Published in: Issue 1, 2022
Publisher: University Darmstadt
DOI: 10.26083/tuprints-00019780