Short-range order parameter expansions for simple configurational energetics

Walsh, Flynn

doi:10.1103/physrevmaterials.8.l100801

Title: Short-range order parameter expansions for simple configurational energetics

Journal Article · 03 October 2024 · Physical Review Materials

DOI: https://doi.org/10.1103/physrevmaterials.8.l100801 · OSTI ID:2477899

^[1]

Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Local chemical environments of multicomponent crystals are parametrized according to basis vectors of their irreducible invariant subspaces. These short-range order parameters enable Taylor expansions of configurational properties that easily incorporate additional couplings. As one example, expansions including long-range composition can describe the energies of many alloys more accurately than conventional cluster expansions while using far fewer neighbors and basis functions.

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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Laboratory Directed Research and Development (LDRD) Program

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 2477899

Report Number(s):: LLNL--JRNL-860352; 1091547

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 10 Vol. 8; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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alloys
crystal symmetry
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materials modeling

Title: Short-range order parameter expansions for simple configurational energetics

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