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LET 0402 35

Christopher N. Varney, Gus L. W. Hart

2026enalloysthermodynamicsmodelingmagnesiumcluster expansion

Abstract

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Encouraged by the success of first-principles cluster expansion methods for large-scale modeling of cubic alloys, we are developing a mixed-space cluster expansion approach for hexagonal-close-packed alloys. Our objective is to develop an explicit strain model, an essential component of cluster expansion models for modeling precipitate formation. Methodologically, we illustrate the method using magnesium alloys containing calcium and yttrium, two common additives in magnesium alloys, while detailing the necessary treatments for coherency strain. Results indicate that the island-like cluster expansion approach cannot fully account for the energetic effects of atomic relaxations without a separate and explicit treatment of the coherency strain, with significant lattice mismatches observed for yttrium and calcium. The parametrization of the coherency strain with hexagonal harmonics provides the explicit strain term needed for a cluster expansion, enhancing our understanding of elastic properties in magnesium alloys. This combined with first-principles calculations yields a predictive model for coherent precipitate formation and phase stability in a variety of magnesium alloys.

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Cite This Work

@article{3968af02-d34c-4645-bbf2-d116e1385ca8,
  title={LET 0402 35},
  author={Christopher N. Varney and Gus L. W. Hart},
  year={2026},
  language={en}
}
TY  - JOUR
TI  - LET 0402 35
AU  - Christopher N. Varney
AU  - Gus L. W. Hart
PY  - 2026
LA  - en
ER  -

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