Revisiting quantum effects on dislocation glide in bcc metals from DFT calculations and machine-learning potentials
Abstract
Quantum zero-point effects have been long proposed to explain a well-known discrepancy between the low-temperature flow stresses of body-centered cubic metals and corresponding atomistic models of plastic flow. Previous investigations on quantum effects relied on empirical interatomic potentials, which poorly reproduce dislocation energy landscapes compared to density functional theory (DFT) calculations. Here, we revisit this problem using DFT and machine-learning interatomic potentials (MLIPs). We show that while quantum effects do contribute to dislocation glide at low temperature, their magnitude is much lower than previously reported, and insufficient to reconcile atomistic predictions with experiments. Our results thus reopen a long-standing question and challenge for predictive atomistic modeling, on a fundamental property of crystals.
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BibTeX
@misc{allera2026revisiting,
title = {{Revisiting quantum effects on dislocation glide in bcc metals from DFT calculations and machine-learning potentials}},
author = {Arnaud Allera and Lisa Ventelon and Mihai-Cosmin Marinica and David Rodney and Laurent Proville},
howpublished = {Physical Review Materials},
year = {2026},
month = sep,
doi = {10.48550/arxiv.2606.17954},
eprint = {2606.17954},
archivePrefix = {arXiv},
url = {https://asnr.hal.science/hal-05783782v1},
}
RIS
TY - UNPB
TI - Revisiting quantum effects on dislocation glide in bcc metals from DFT calculations and machine-learning potentials
AU - Arnaud Allera
AU - Lisa Ventelon
AU - Mihai-Cosmin Marinica
AU - David Rodney
AU - Laurent Proville
PY - 2026
DA - 2026/09/03
PB - Physical Review Materials
DO - 10.48550/arxiv.2606.17954
UR - https://asnr.hal.science/hal-05783782v1
AB - Quantum zero-point effects have been long proposed to explain a well-known discrepancy between the low-temperature flow stresses of body-centered cubic metals and corresponding atomistic models of plastic flow. Previous investigations on quantum effects relied on empirical interatomic potentials, which poorly reproduce dislocation energy landscapes compared to density functional theory (DFT) calculations. Here, we revisit this problem using DFT and machine-learning interatomic potentials (MLIPs). We show that while quantum effects do contribute to dislocation glide at low temperature, their magnitude is much lower than previously reported, and insufficient to reconcile atomistic predictions with experiments. Our results thus reopen a long-standing question and challenge for predictive atomistic modeling, on a fundamental property of crystals.
SN - 2475-9953
ER -