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MagicDislocation: An atom-operation-oriented framework for customized dislocation configuration construction
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DOI：10.1016/j.commatsci.2026.114920.png)
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Abstract
En 中文
Constructing customized dislocation configurations for atomistic simulations is time-consuming, especially for non-standard geometries, specific habit planes, atomic-layer insertion or deletion, or dislocations introduced into cells with pre-existing defects. Existing tools operate in a single-operation paradigm, applying a complete displacement field in one step, which is effective for standard cases but difficult to apply when construction requires a sequence of coordinated, inspectable intermediate steps. We present MagicDislocation, an atom-operation-oriented framework and corresponding software implementation that treats customized dislocation construction as a structured, multi-step process. MagicDislocation maps dislocation geometry, a user-defined S-plane and Burgers vector, onto explicit atomic-layer operations: layerization, spatial selection, insertion or deletion of atomic layers, and Burgers-vector displacement. Three composable workflows (Displace, Add-Displace, Delete-Displace) cover displacement-, interstitial-, and vacancy-type dislocations. Interactive visualization after each operation and YAML-based parameter recording ensure transparency and reproducibility. The implementation uses the solid-angle term of an isotropic Volterra approximation for topological displacement; configurations carry the correct Burgers-vector character and relax to stable structures, as confirmed by nudged elastic band calculations. We demonstrate the framework on four examples: Shockley partial dislocation loops spanning two habit planes for cross-slip in NiCoCr, interstitial loops requiring plane-specific layer insertion in BCC TaNbMoW, vacancy-type dislocations requiring charge-aware layer deletion in SrTiO3, and a sine-wave-shaped dislocation introduced into a cell with a pre-existing nano-void. In summary, MagicDislocation provides a transparent, inspectable, and reproducible route for constructing configurations requiring coordinated geometry and layer-operation control, complementing existing single-operation tools in computational materials research.
Keywords:
Dislocation construction
Volterra theory
Molecular dynamics
Atomistic modeling
Toolkit
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3.3
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