Calculation update! New properties have been added to the website for dislocation monopole core structures, dynamic relaxes of both crystal and liquid phases, and melting temperatures! Currently, the results for these properties predominately focus on EAM-style potentials, but the results will be updated for other potentials as the associated calculations finish. Feel free to give us feedback on the new properties so we can improve their representations as needed.
Warning! Note that elemental potentials taken from alloy descriptions may not work well for the pure species. This is particularly true if the elements were fit for compounds instead of being optimized separately. As with all interatomic potentials, please check to make sure that the performance is adequate for your problem.
Citation: M. Qamar, A. Ngoipala, M. Mrovec, M. Vandichel, and R. Drautz (2026), "Hydride formation and phase separation in palladium nanoparticles from a transferable atomic cluster expansion potential". DOI: 10.48550/ARXIV.2606.09341.
Abstract: The palladium-hydrogen system is a prototype for hydrogen-metal interactions and underpins technologies such as hydrogen storage, catalysis and purification. Yet its nanoscale behaviour - where surface and interface energetics, elastic coherency strain and size-dependent thermodynamics govern phase separation - has eluded accurate atomistic simulation. Empirical potentials misrepresent the energetics of interstitial hydrogen, while existing machine-learning models are restricted to bulk phases at low-hydrogen environments. Here we introduce an atomic cluster expansion (ACE) for Pd-H that reproduces formation energies, phonon spectra, elastic constants, hydrogen migration barriers and surface adsorption with near-DFT accuracy, benchmarked directly against neutron-scattering, high-pressure and lattice-expansion experiments. Its near-linear scaling and CPU efficiency make molecular dynamics of PdHx nanoparticles exceeding 28,000 atoms (∼12 nm in diameter) tractable over nanosecond timescales. These simulations resolve, at the atomic scale, the kinetic separation of α- and β-PdHx into a core-shell architecture, reproduce the experimentally observed size dependence of the lattice parameter, and uncover a pronounced hydrogen-induced lowering of the nanoparticle melting temperature. The potential brings experimentally relevant scales of metal-hydride dynamics within quantitative reach.
Notes: This listing is for the ACE Pd-H model trained on PBE data without the D3 dispursion correction.
See Computed Properties Notes: These files were provided by Sergei Starikov on July 15, 2026. The .asi file can be used with pace/extrapolation to perform additional active learning. The link was pulled from the paper and contains training and testing data, and other supporting files. File(s):