5 papers
Accurate Prediction of the Phase Transformation Temperature in Tin via Full Anharmonic Treatment
Petr Šesták, Matous Mrovec, Martin Friák
Predicting the (grey-to-white) transition temperature in tin presents a longstanding challenge for atomistic simulations, with existing theoretical approaches over- or u…
Hydride formation and phase separation in palladium nanoparticles from a transferable atomic cluster expansion potential
Minaam Qamar, Apinya Ngoipala, Matous Mrovec +2
The palladium-hydrogen system is a prototype for hydrogen-metal interactions and underpins technologies such as hydrogen storage, catalysis and purification. Yet its nanoscale beha…
Efficient local atomic cluster expansion for BaTiO close to equilibrium
Anna Grünebohm, Matous Mrovec, Maxim N. Popov +4
Barium titanate (BTO) is a representative perovskite oxide that undergoes three first-order ferroelectric phase transitions related to exceptional functional properties. In this wo…
Nanoindentation simulations for copper and tungsten with adaptive-precision potentials
David Immel, Matous Mrovec, Ralf Drautz +1
We perform nanoindentation simulations for both the prototypical face-centered cubic metal copper and the body-centered cubic metal tungsten with a new adaptive-precision descripti…
Core structure of dislocations in ordered ferromagnetic FeCo
Aleksei Egorov, Antoine Kraych, Matous Mrovec +2
We elucidated the core structure of screw dislocations in ordered B2 FeCo using a recent magnetic bond-order potential (BOP) [Egorov et al., Phys. Rev. Mater. 7, 044403 (2023)]. We…