Local surrogate models for harmonic vibrational entropy in multilattices achieve linear scaling with sublattice-resolved locality proofs and controlled truncation error on finite-range models.
Unsupervised calculation of free energy barriers in large crys- talline systems
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Anharmonic calculations show random CoCrNi ISFE decreases and stays negative with temperature while LCO ISFE stays positive from 0-1000 K, with MD confirming unbounded vs finite dislocation dissociation.
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Local Surrogates for Harmonic Vibrational Entropy in Multilattices
Local surrogate models for harmonic vibrational entropy in multilattices achieve linear scaling with sublattice-resolved locality proofs and controlled truncation error on finite-range models.
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Finite Temperature Stacking Fault Stability in Random and Locally Ordered CoCrNi beyond the Harmonic Approximation
Anharmonic calculations show random CoCrNi ISFE decreases and stays negative with temperature while LCO ISFE stays positive from 0-1000 K, with MD confirming unbounded vs finite dislocation dissociation.