Comprehensive QM/ML Study of Dislocation Loop Line Segments in α-Zr Part I: Loop Core Geometries, Solute Binding, and Transition Barriers
Abstract
Zr cladding alloys in nuclear reactors are exposed to high neutron fluxes, making irradiation-induced defects and solute segregation central to understanding their in-service behaviour. Dislocation cores involve short-range chemistry and long-range elastic fields, which are difficult to describe simultaneously using conventional atomistic methods. Using a hybrid quantum mechanics/machine learning (QM/ML) framework, this part of work examines prismatic loops in hcp α-Zr. All three loop variants are considered, including faulted and perfect, interstitial- and vacancy-type, and first- and second-order prismatic configurations. Nine possible dislocation line segments are characterised in terms of core geometry, solute binding, glide barriers and faulted-to-perfect transition pathways using QM/ML and newly implemented QM/ML-NEB calculations. Shockley and half-Shockley partials, together with basal and prismatic fault ribbons, are found to govern core stabilisation. Fe and H preferentially bind to faulted segments, whereas Sn and Nb favour perfect segments. Solutes can also drive partial motion, recombination and local unfaulting. These results establish a comprehensive picture of loop microstructure, solute trapping and transition mechanisms in α-Zr.
Related
- Phase Switchable Photocatalytic Water Splitting via a Paraelectric-Ferroelectric Transition in Zr2Ge2S6 Monolayer: A Comprehensive Theoretical Insights
- Semidiscrete Modeling of Dislocation-Disclination Systems: Finite Element Formulation
- Three-dimensional visualization of threading dislocation in GaN by polarized-light microscopy
- Anisotropic metamaterials analogue to non-asymptotically flat spacetime geometries
- A Spatial Light Modulator–Based Polarizing Nulling Interferometer for Quantitative Measurement of Multiple Optical Surface Geometries
BibTeX
@misc{zhang2026comprehensive,
title = {{Comprehensive QM/ML Study of Dislocation Loop Line Segments in α-Zr Part I: Loop Core Geometries, Solute Binding, and Transition Barriers}},
author = {Junting Zhang and Andrew P. Horsfield and Mark R. Wenman},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2610.36619},
eprint = {2610.36619},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2610.36619},
note = {CC BY-NC-ND 4.0},
}
RIS
TY - UNPB
TI - Comprehensive QM/ML Study of Dislocation Loop Line Segments in α-Zr Part I: Loop Core Geometries, Solute Binding, and Transition Barriers
AU - Junting Zhang
AU - Andrew P. Horsfield
AU - Mark R. Wenman
PY - 2026
DA - 2026/10/27
PB - arXiv
DO - 10.48550/arxiv.2610.36619
UR - https://arxiv.org/abs/2610.36619
AB - Zr cladding alloys in nuclear reactors are exposed to high neutron fluxes, making irradiation-induced defects and solute segregation central to understanding their in-service behaviour. Dislocation cores involve short-range chemistry and long-range elastic fields, which are difficult to describe simultaneously using conventional atomistic methods. Using a hybrid quantum mechanics/machine learning (QM/ML) framework, this part of work examines prismatic loops in hcp α-Zr. All three loop variants are considered, including faulted and perfect, interstitial- and vacancy-type, and first- and second-order prismatic configurations. Nine possible dislocation line segments are characterised in terms of core geometry, solute binding, glide barriers and faulted-to-perfect transition pathways using QM/ML and newly implemented QM/ML-NEB calculations. Shockley and half-Shockley partials, together with basal and prismatic fault ribbons, are found to govern core stabilisation. Fe and H preferentially bind to faulted segments, whereas Sn and Nb favour perfect segments. Solutes can also drive partial motion, recombination and local unfaulting. These results establish a comprehensive picture of loop microstructure, solute trapping and transition mechanisms in α-Zr.
ER -