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Stoichiometry dependent properties of cerium hydride: An active learning developed interatomic potential study

Brenden W. Hamilton*, Travis E. Jones, Timothy C. Germann, and Benjamin T. Nebgen

  • *Contact author: brenden@lanl.gov
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Phys. Rev. Materials 10, 073603 – Published 20 July, 2026

DOI: https://doi.org/10.1103/7mny-v7vt

Abstract

Cerium hydride has a variety of interesting properties, including a known lattice contraction and densification with increasing hydrogen content. However, precise stoichiometric control is not experimentally straightforward and ab initio approaches are not computationally feasible for many properties such as melting and low temperature diffusion. Therefore, we develop a machine-learned interatomic potential for cerium hydride that is valid for H to Ce ratios from 2.0 to 3.0. A query-by-committee active learning approach is used to develop the training set. Leveraging classical molecular dynamics simulations, we assess a range of properties and provide fundamental mechanisms for the trends with stoichiometry. A majority of the properties follow the trend of lattice contraction, being governed by the stronger lattice binding induced by adding octahedral atoms.

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Phys. Rev. Materials 10, 073603– Published 20 July, 2026
  • Received 16 March 2026
  • Accepted 1 July 2026
Article part of CHORUS
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