Atomic-density fields outperform coordination-number counting as descriptors of grain-boundary thermodynamics and kinetics in BCC iron.
Long-Range Corrected Hybrid Density Functionals with Damped Atom–Atom Dispersion Corrections
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On the Relationship and Distinction Between Atomic Density and Coordination Number in Describing Grain Boundaries
Atomic-density fields outperform coordination-number counting as descriptors of grain-boundary thermodynamics and kinetics in BCC iron.