• 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.

  • LAMMPS pair_style pace (2026--Qamar-M--Pd-H--LAMMPS--ipr1)
    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): Link(s):
Date Created: October 5, 2010 | Last updated: August 27, 2026