Investigating the role of phonons in the phase stability of uranium-based Laves phases.

ABSTRACT: Laves phase alloys possess unique thermal and electrical conduction properties, yet the factors governing phase stability in these systems remain an open question. The influence of phonons in particular has been broadly overlooked. Here, we investigate the UCo_2x Ni_2(1-x) chemical space using density functional theory, which offers a unique opportunity to explore the factors influencing Laves phase stability as all three primary Laves phases (C14, C15, C36) can be stabilized by changing the ratio of Co to Ni. Calculations of the thermodynamic and dynamical stability of pure UCo₂ and UNi₂ in each of three primary Laves phases confirm the stability of experimentally known Laves phases for UNi₂ and UCo₂. A decrease

SUBMITTER: Nykwest E 

PROVIDER: S-EPMC10016338 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature