Multiscale simulations

TiAlNb alloy interatomic potentials: comparing passive and active machine learning techniques with MTP and DeePMD

A. Chandran, A. Santhosh, P. Jerabek, R. C. Aydin, C. J. Cyron

Front. Mater. 2025, 12. · doi:10.3389/fmats.2025.1591955 · BibTeX

@article{Chandran2025e,
  author   = {A. Chandran and A. Santhosh and P. Jerabek and R. C. Aydin and C. J. Cyron},
  title    = {{TiAlNb alloy interatomic potentials: comparing passive and active machine learning techniques with MTP and DeePMD}},
  journal  = {Front. Mater.},
  year     = {2025},
  volume   = {12},
  doi      = {10.3389/fmats.2025.1591955},
}

A Thermodynamic Approach to Model Multicomponent FeTi-based Alloys for Hydrogen Storageopen access

E. Alvares, A. J. E. Rowberg, K. Sellschopp, B. C. Wood, T. Klassen, P. Jerabek, C. Pistidda

Scr. Mater. 2025, 259, 116516. · doi:10.1016/j.scriptamat.2024.116516 · BibTeX

@article{Alvares2025a,
  author   = {E. Alvares and A. J. E. Rowberg and K. Sellschopp and B. C. Wood and T. Klassen and P. Jerabek and C. Pistidda},
  title    = {{A Thermodynamic Approach to Model Multicomponent FeTi-based Alloys for Hydrogen Storage}},
  journal  = {Scr. Mater.},
  year     = {2025},
  volume   = {259},
  pages    = {116516},
  doi      = {10.1016/j.scriptamat.2024.116516},
}

Multiscale modeling of metal-hydride interphases—quantification of decoupled chemo-mechanical energiesopen access

E. Alvares, K. Sellschopp, B. Wang, S. Kang, T. Klassen, T. W. Heo, T. Klassen, P. Jerabek, C. Pistidda

npj Comput. Mater. 2024, 10, 249. · doi:10.1038/s41524-024-01424-1 · BibTeX

@article{Anon2024c,
  author   = {E. Alvares and K. Sellschopp and B. Wang and S. Kang and T. Klassen and T. W. Heo and T. Klassen and P. Jerabek and C. Pistidda},
  title    = {{Multiscale modeling of metal-hydride interphases—quantification of decoupled chemo-mechanical energies}},
  journal  = {npj Comput. Mater.},
  year     = {2024},
  volume   = {10},
  pages    = {249},
  doi      = {10.1038/s41524-024-01424-1},
}

Comparative analysis of ternary TiAlNb interatomic potentials: moment tensor vs. deep learning approachesopen access

A. Chandran, A. Santhosh, C. Pistidda, P. Jerabek, R. Aydin, C. J. Cyron

Front. Mater. 2024, 11, 1466793. · doi:10.3389/fmats.2024.1466793 · BibTeX

@article{Chandran2024e,
  author   = {A. Chandran and A. Santhosh and C. Pistidda and P. Jerabek and R. Aydin and C. J. Cyron},
  title    = {{Comparative analysis of ternary TiAlNb interatomic potentials: moment tensor vs. deep learning approaches}},
  journal  = {Front. Mater.},
  year     = {2024},
  volume   = {11},
  pages    = {1466793},
  doi      = {10.3389/fmats.2024.1466793},
}

Thermodynamic assessment of the Ce-H and CeNi5-H systemopen access

P. Hannappel, E. Alvares, F. Heubner, C. Pistidda, P. Jerabek, T. Weißgärber

Calphad 2024, 85, 102701. · doi:10.1016/j.calphad.2024.102701 · BibTeX

@article{Hannappel2024d,
  author   = {P. Hannappel and E. Alvares and F. Heubner and C. Pistidda and P. Jerabek and T. Weißgärber},
  title    = {{Thermodynamic assessment of the Ce-H and CeNi5-H system}},
  journal  = {Calphad},
  year     = {2024},
  volume   = {85},
  pages    = {102701},
  doi      = {10.1016/j.calphad.2024.102701},
}

Modeling the thermodynamics of the FeTi hydrogenation under para-equilibrium: An ab-initio and experimental study

E. Alvares, P. Jerabek, Y. Shang, A. Santhosh, C. Pistidda, T. W. Heo, B. Sundman, M. Dornheim

Calphad 2022, 77, 102426. · doi:10.1016/j.calphad.2022.102426 · BibTeX

@article{Alvares2022b,
  author   = {E. Alvares and P. Jerabek and Y. Shang and A. Santhosh and C. Pistidda and T. W. Heo and B. Sundman and M. Dornheim},
  title    = {{Modeling the thermodynamics of the FeTi hydrogenation under para-equilibrium: An ab-initio and experimental study}},
  journal  = {Calphad},
  year     = {2022},
  volume   = {77},
  pages    = {102426},
  doi      = {10.1016/j.calphad.2022.102426},
}

First-principles melting of krypton and xenon based on many-body relativistic coupled-cluster interaction potentials

O. R. Smits, P. Jerabek, E. Pahl, P. Schwerdtfeger

Phys. Rev. B 2020, 101, 104103. · doi:10.1103/PhysRevB.101.104103 · BibTeX

@article{Smits2020b,
  author   = {O. R. Smits and P. Jerabek and E. Pahl and P. Schwerdtfeger},
  title    = {{First-principles melting of krypton and xenon based on many-body relativistic coupled-cluster interaction potentials}},
  journal  = {Phys. Rev. B},
  year     = {2020},
  volume   = {101},
  pages    = {104103},
  doi      = {10.1103/PhysRevB.101.104103},
}

A Hundred-Year-Old Experiment Re-evaluated: Accurate Ab-Initio Monte-Carlo Simulations of the Melting of Radon

O. Smits, P. Jerabek, E. Pahl, P. Schwerdtfeger

Angew. Chem. Int. Ed. 2018, 57, 9961–9964. · doi:10.1002/anie.201803353 · BibTeX

@article{Smits2018g,
  author   = {O. Smits and P. Jerabek and E. Pahl and P. Schwerdtfeger},
  title    = {{A Hundred-Year-Old Experiment Re-evaluated: Accurate Ab-Initio Monte-Carlo Simulations of the Melting of Radon}},
  journal  = {Angew. Chem. Int. Ed.},
  year     = {2018},
  volume   = {57},
  pages    = {9961–9964},
  doi      = {10.1002/anie.201803353},
}