We develop and apply a fully integrated, multiscale computational framework that links electronic structure calculations with thermodynamic modelling and atomistic simulations. By combining Density Functional Theory (DFT), Cluster Expansion, Monte Carlo simulations, and machine-learning-based molecular dynamics, we establish quantitative relationships between electronic structure, atomic ordering, defect behaviour, and macroscopic material performance.

Our work enables physics-based materials design, supporting the development of radiation-resistant alloys, refractory high-entropy alloys, and advanced structural materials for extreme temperature, stress, and irradiation conditions.
   

Research Areas

• Multicomponent metallic alloys, particularly high-entropy and compositionally complex alloys
• Materials for nuclear and thermonuclear fusion reactors
• Phase stability and thermodynamics of complex alloys
• Atomic ordering phenomena and chemical short-range order
• Defect thermodynamics and vacancy effects
• Computational materials design for extreme environments
    

Computational Expertise and Research Capabilities

• First-principles modelling based on Density Functional Theory (DFT)
• Thermodynamic modelling using the Cluster Expansion method
• Advanced Monte Carlo simulations of phase stability, ordering phenomena, and thermodynamic behaviour in complex alloys
• Development of machine-learning interatomic potentials trained on DFT data
• Molecular dynamics simulations of phase transformations and defect evolution
• Multiscale modelling linking electronic, atomistic, and thermodynamic descriptions
• Predictive computational design of advanced metallic materials 
    

Major Research Projects

• Ab initio modelling of phase stability and properties of high-entropy alloys” funded by the Foundation for Polish Science under the HOMING Programme (Homing/2016-1/12), co-financed by the European Union within the European Regional Development Fund.
• EUROfusion – Grant Agreement No. 633053 funded by EUROfusion within the European fusion research programme.
• INNUMAT – “Innovative Structural Materials for Fission and Fusion” funded by the European Union under the HORIZON-EURATOM programme.
• SONATA-15 – “Microstructure evolution in Ta–Ti–V–W high-entropy alloys: from ab initio simulations to additive manufacturing technologies” funded by the National Science Centre (NCN).
• ANIMATE – “Additive maNufacturing Innovative MATerials for Energy applications” funded by the European Union under the CONNECT-NM programme.
• POSTDOC PW – “The investigation of nucleation of precipitates in Al–Mg–Si–Ag alloys from first-principles calculations” funded by Warsaw University of Technology under the POSTDOC PW Programme.
     

International Collaborations

• Culham Centre for Fusion Energy, UKAEA, Abingdon, UK
• University of Oxford, Oxford, UK
• CEA, University Paris-Saclay, Saclay, France
• CENIM-CSIC, Madrid, Spain
• Pacific Northwest National Laboratory, Richland, WA, USA
• Clemson University, Clemson, SC, USA
• Stony Brook University, Stony Brook, NY, USA
• Forschungszentrum Jülich GmbH, Jülich, Niemcy
• KTH Royal Institute of Technology, Stockholm, Sweden
     

Team

• Professor Jan Wróbel
• dr inż. Mark Fedorov (Post-doc)
• dr Wei Shao (Post-doc)
• mgr inż. Antoni Wadowski (PhD candidate)
• mgr inż. Marcin Zemła (PhD candidate)
• mgr inż. Maciej Wilczyński (PhD candidate)
• mgr inż. Mateusz Malikowski (PhD candidate)
• Maryam Mansoor (Internship)