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

Información del proyecto

Materials 4.0

Identificador del acuerdo de subvención: 865855

DOI

10.3030/865855

Fecha de la firma de la CE 27 Febrero 2020

Fecha de inicio 1 Enero 2021

Fecha de finalización 31 Diciembre 2025

Financiado con arreglo a

• EXCELLENT SCIENCE - European Research Council (ERC)

Coste total

€ 2 000 000,00

Aportación de la UE

€ 2 000 000,00

Coordinado por

UNIVERSITY OF STUTTGART
Germany

CORDIS proporciona enlaces a los documentos públicos y las publicaciones de los proyectos de los programas marco HORIZONTE.

Los enlaces a los documentos y las publicaciones de los proyectos del Séptimo Programa Marco, así como los enlaces a algunos tipos de resultados específicos, como conjuntos de datos y «software», se obtienen dinámicamente de OpenAIRE .

Publicaciones

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

Autores: Axel Forslund; Jong Hyun Jung; Prashanth Srinivasan; Blazej Grabowski
Publicado en: Physical Review B, Edición 107, 2023, Página(s) 174309, ISSN 2469-9950
Editor: 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

Autores: Ying Zhou, Prashanth Srinivasan, Fritz Körmann, Blazej Grabowski, Roger Smith, Pooja Goddard, Andrew Ian Duff
Publicado en: Physical Review B, Edición 105, 2022, Página(s) 214302, ISSN 2469-9950
Editor: American Physical Society
DOI: 10.1103/physrevb.105.214302

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

Autores: Konstantin Gubaev; Viktor Zaverkin; Prashanth Srinivasan; Andrew Ian Duff; Johannes Kästner; Blazej Grabowski
Publicado en: npj Computational Materials, Edición 9, 2023, Página(s) 129, ISSN 2057-3960
Editor: Nature portfolio
DOI: 10.1038/s41524-023-01073-w

Interstitials in compositionally complex alloys

Autores: Ian Baker; Blazej Grabowski; Sergiy V. Divinski; Xi Zhang; Yuji Ikeda
Publicado en: MRS Bulletin, Edición 48, 2023, Página(s) 769, ISSN 1938-1425
Editor: 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

Autores: Konstantin Gubaev, Yuji Ikeda, Ferenc Tasnádi, Jörg Neugebauer, Alexander V. Shapeev, Blazej Grabowski, Fritz Körmann
Publicado en: Physical Review Materials, Edición 5, 2021, Página(s) 073801, ISSN 2475-9953
Editor: 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"

Autores: Xiang Xu, Xi Zhang, Erik Bitzek, Siegfried Schmauder, Blazej Grabowski
Publicado en: Acta Materialia, Edición 281, 2024, Página(s) 120423, ISSN 1359-6454
Editor: 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"

Autores: Yongliang Ou, Yuji Ikeda, Lena Scholz, Sergiy Divinski, Felix Fritzen, Blazej Grabowski
Publicado en: Physical Review Materials, Edición 8, 2024, Página(s) 24, ISSN 2475-9953
Editor: 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

Autores: Axel Forslund, Andrei Ruban
Publicado en: Physical Review B, Edición 105, 2022, Página(s) 045403, ISSN 2469-9950
Editor: American Physical Society
DOI: 10.1103/physrevb.105.045403

Machine learning potentials for hydrogen absorption in TiCr2 Laves phases

Autores: Pranav Kumar, Fritz Körmann, Blazej Grabowski, Yuji Ikeda
Publicado en: Acta Materialia, Edición 297, 2025, Página(s) 121319, ISSN 1359-6454
Editor: Elsevier BV
DOI: 10.1016/j.actamat.2025.121319

Recent Advances in Understanding Diffusion in Multiprincipal Element Systems

Autores: Anuj Dash, Aloke Paul, Sandipan Sen, Sergiy Divinski, Julia Kundin, Ingo Steinbach, Blazej Grabowski, Xi Zhang
Publicado en: Annual Review of Materials Research, Edición 52, 2022, Página(s) 383–409, ISSN 1531-7331
Editor: Annual Reviews, Inc.
DOI: 10.1146/annurev-matsci-081720-092213

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

Autores: Nikolay Zotov, Konstantin Gubaev, Julian Wörner, Blazej Grabowski
Publicado en: Modelling and Simulation in Materials Science and Engineering, Edición 32, 2024, Página(s) 035032, ISSN 0965-0393
Editor: 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

Autores: 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
Publicado en: Journal of Materials Science &amp; Technology, Edición 225, 2025, Página(s) 72-86, ISSN 1005-0302
Editor: 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

Autores: Abbas Mohammadi, Yuji Ikeda, Parisa Edalati, Masaki Mito, Blazej Grabowski, Hai-Wen Li, Kaveh Edalati
Publicado en: Acta Materialia, Edición 236, 2022, Página(s) 118117, ISSN 1359-6454
Editor: 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

Autores: Li-Fang Zhu, Fritz Körmann, Qing Chen, Malin Selleby, Jörg Neugebauer, Blazej Grabowski
Publicado en: npj Computational Materials, Edición 10, 2024, Página(s) 11, ISSN 2057-3960
Editor: 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

Autores: Yuji Ikeda; Deven P. Estes; Blazej Grabowski
Publicado en: The Journal of Physical Chemistry C, Edición 126, 2022, Página(s) 7728–7738, ISSN 1932-7447
Editor: American Chemical Society
DOI: 10.1021/acs.jpcc.2c01085

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

Autores: Axel Forslund, Xi Zhang, Blazej Grabowski, Alexander V. Shapeev, Andrei V. Ruban
Publicado en: Physical Review B, Edición 103, 2021, Página(s) 195428, ISSN 2469-9950
Editor: American Physical Society
DOI: 10.1103/physrevb.103.195428

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

Autores: Xiang Xu, Xi Zhang, Andrei Ruban, Siegfried Schmauder, Blazej Grabowski
Publicado en: Scripta Materialia, Edición 242, 2024, Página(s) 115934, ISSN 1359-6462
Editor: 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

Autores: Jong Hyun Jung; Prashanth Srinivasan; Axel Forslund; Blazej Grabowski
Publicado en: npj Computational Materials, Edición 9, 2023, Página(s) 3, ISSN 2057-3960
Editor: 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

Autores: Jong Hyun Jung; Axel Forslund; Prashanth Srinivasan; Blazej Grabowski
Publicado en: Physical Review B, Edición 108, 2023, Página(s) 184107, ISSN 2469-9969
Editor: American Physical Society
DOI: 10.1103/physrevb.108.184107

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

Autores: Nikolay Zotov, Blazej Grabowski
Publicado en: Modelling and Simulation in Materials Science and Engineering, Edición 30, 2022, Página(s) 065004, ISSN 0965-0393
Editor: 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

Autores: Ivan Novikov; Blazej Grabowski; Fritz Körmann; Alexander Shapeev
Publicado en: npj Computational Materials, Edición 8, 2022, Página(s) 13, ISSN 2057-3960
Editor: Nature portfolio
DOI: 10.1038/s41524-022-00696-9

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

Autores: Prashanth Srinivasan, David Demuriya, Blazej Grabowski, Alexander Shapeev
Publicado en: npj Computational Materials, Edición 10, 2024, Página(s) 10, ISSN 2057-3960
Editor: 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

Autores: Xi Zhang, Sergiy V. Divinski, Blazej Grabowski
Publicado en: Nature Communications, Edición 16, 2025, Página(s) 11, ISSN 2041-1723
Editor: Nature Publishing Group
DOI: 10.1038/s41467-024-55759-w

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

Autores: 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
Publicado en: Acta Materialia, Edición 297, 2025, Página(s) 121283, ISSN 1359-6454
Editor: 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

Autores: 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
Publicado en: ACS Applied Energy Materials, Edición 6, 2023, Página(s) 7790, ISSN 2574-0962
Editor: American Chemical Society
DOI: 10.1021/acsaem.2c03278

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

Autores: Prashanth Srinivasan, David Demuriya, Blazej Grabowski, Alexandar Shapeev
Publicado en: npj Computational Materials, Edición 10, 2024, Página(s) 41, ISSN 2057-3960
Editor: Nature Portfolio
DOI: 10.1038/541524-024-01222-9

Anharmonicity in bcc refractory elements: A detailed ab initio analysis

Autores: Prashanth Srinivasan; Alexander Shapeev; Jörg Neugebauer; Fritz Körmann; Blazej Grabowski
Publicado en: Physical Review B, Edición 107, 2023, Página(s) 014301, ISSN 2469-9950
Editor: American Physical Society
DOI: 10.1103/physrevb.107.014301

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

Autores: Blazej Grabowski, Nikolay Zotov
Publicado en: Computational Materials Science, Edición 200, 2021, Página(s) 110804, ISSN 0927-0256
Editor: 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

Autores: Stephan Wollstadt; Stephan Wollstadt; Yuji Ikeda; Abhishek Sarkar; Abhishek Sarkar; Sami Vasala; Claudia Fasel; Lambert Alff; Robert Kruk; Blazej Grabowski; Oliver Clemens; Oliver Clemens
Publicado en: Inorganic Chemistry, Edición 60, 2021, Página(s) 10923−10933, ISSN 0020-1669
Editor: 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

Autores: Li-Fang Zhu, Prashanth Srinivasan, Yilun Gong, Tilmann Hickel, Blazej Grabowski, Fritz Körmann, Jörg Neugebauer
Publicado en: Physical Review B, Edición 109, 2024, Página(s) 18, ISSN 2469-9950
Editor: 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

Autores: Xiang Xu; Xi Zhang; Andrei Ruban; Siegfried Schmauder; Blazej Grabowski
Publicado en: Acta Materialia, Edición 255, 2023, Página(s) 118986, ISSN 1359-6454
Editor: Elsevier BV
DOI: 10.1016/j.actamat.2023.118986

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

Autores: Robert U. Stelzer, Yuji Ikeda, Prashanth Srinivasan, Tanja S. Lehmann, Blazej Grabowski, Rainer Niewa
Publicado en: Journal of the American Chemical Society, Edición 144, 2022, Página(s) 7096−7110, ISSN 0002-7863
Editor: American Chemical Society
DOI: 10.1021/jacs.1c10640

Molecular dynamics simulations of screw dislocation mobility in bcc Nb

Autores: Nikolay Zotov, Blazej Grabowski
Publicado en: Modelling and Simulation in Materials Science and Engineering, Edición 29, 2021, Página(s) 085007, ISSN 0965-0393
Editor: 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

Autores: Shivam Dangwal, Yuji Ikeda, Blazej Grabowski, Kaveh Edalati
Publicado en: Chemical Engineering Journal, Edición 493, 2024, Página(s) 152606, ISSN 1385-8947
Editor: Elsevier BV
DOI: 10.1016/j.cej.2024.152606

Sc diffusion in HCP high entropy alloys

Autores: Sandipan Sen, Xi Zhang, Lukasz Rogal, Juliana Schell, Gerhard Wilde, Blazej Grabowski, Sergiy V. Divinski
Publicado en: Scripta Materialia, Edición 242, 2024, Página(s) 115917, ISSN 1359-6462
Editor: Pergamon Press Ltd.
DOI: 10.1016/j.scriptamat.2023.115917

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

Autores: Anastasiia S. Kholtobina; Axel Forslund; Andrei V. Ruban; Börje Johansson; Natalia V. Skorodumova
Publicado en: Physical Review B, Edición 107, 2023, Página(s) 035407, ISSN 2469-9969
Editor: 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

Autores: Jung Soo Lee, Won-Seok Ko, Blazej Grabowski
Publicado en: Acta Materialia, Edición 228, 2022, Página(s) 117764, ISSN 1359-6454
Editor: Elsevier BV
DOI: 10.1016/j.actamat.2022.117764

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

Autores: 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
Publicado en: Inorganic Chemistry, Edición 62, 2023, Página(s) 16329−16342, ISSN 0020-1669
Editor: 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

Autores: Raynol Dsouza, Liam Huber, Blazej Grabowski, Jörg Neugebauer
Publicado en: Physical Review B, Edición 105, 2022, Página(s) 184111, ISSN 2469-9950
Editor: American Physical Society
DOI: 10.1103/physrevb.105.184111

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

Autores: 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
Publicado en: Journal of Alloys and Compounds, Edición 976, 2025, Página(s) 173196, ISSN 0925-8388
Editor: 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

Autores: Yongliang Ou; Yuji Ikeda; Oliver Clemens; Blazej Grabowski
Publicado en: Physical Review B, Edición 106, 2022, Página(s) 064308, ISSN 2469-9950
Editor: 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

Autores: Wollstadt, Stephan
Publicado en: Edición 1, 2022
Editor: University Darmstadt
DOI: 10.26083/tuprints-00019780