A versatile microstructure tool for large-scale atomistic simulations

Leonid Kahle

doi:10.1016/j.commatsci.2026.115119

A versatile microstructure tool for large-scale atomistic simulations

2026-10-05

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DOI：10.1016/j.commatsci.2026.115119

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Abstract

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• Builder of atomistic microstructure models. • Native or by import from external sources (DREAM.3D, phase field). • Efficient population algorithms scaling linearly to systems of many millions of atoms. • Control of interatomic distances, stoichiometry, and interstitials at boundaries.

Keywords:

Microstructure

Atomistic simulations

Molecular dynamics

Grain boundaries

Voronoi tessellation

Phase field

DREAM.3D

A versatile microstructure tool for large-scale atomistic simulations

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