Minimum energy paths for defect annihilation in finite dodecagonal quasicrystal clusters
Abstract
Defect repair in quasicrystals involves local structural rearrangements on a complex potential energy landscape. Here, we combine the string method with the spring pair method to compute a minimum energy path connecting a locally defective finite dodecagonal quasicrystal cluster to a locally repaired reference configuration in the Lennard-Jones--Gauss particle model. The computed path contains seven local minima connected through six transition states. A detailed analysis of one defective region resolves three successive stages: a phason flip, aggregation of neighboring shield-like defects, and decomposition of the aggregated motif. The phason flip restores the local outer-ring structure and relocates a shield-like defect into the interior. Subsequent collective rearrangements remove the defective motifs and yield a net decrease in the local interaction-energy measure together with an increase in local bond-orientational order. These results provide a microscopic description of a specific defect-repair pathway on the potential energy surface of a finite dodecagonal quasicrystal cluster.
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BibTeX
@misc{zhou2026minimum,
title = {{Minimum energy paths for defect annihilation in finite dodecagonal quasicrystal clusters}},
author = {Tiejun Zhou and Rong Liu and Gang Cui and Xianbo Huang and Li Peng and Kai Jiang},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2605.13253},
eprint = {2605.13253},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2605.13253},
}
RIS
TY - UNPB
TI - Minimum energy paths for defect annihilation in finite dodecagonal quasicrystal clusters
AU - Tiejun Zhou
AU - Rong Liu
AU - Gang Cui
AU - Xianbo Huang
AU - Li Peng
AU - Kai Jiang
PY - 2026
DA - 2026/10/01
PB - arXiv
DO - 10.48550/arxiv.2605.13253
UR - https://arxiv.org/abs/2605.13253
AB - Defect repair in quasicrystals involves local structural rearrangements on a complex potential energy landscape. Here, we combine the string method with the spring pair method to compute a minimum energy path connecting a locally defective finite dodecagonal quasicrystal cluster to a locally repaired reference configuration in the Lennard-Jones--Gauss particle model. The computed path contains seven local minima connected through six transition states. A detailed analysis of one defective region resolves three successive stages: a phason flip, aggregation of neighboring shield-like defects, and decomposition of the aggregated motif. The phason flip restores the local outer-ring structure and relocates a shield-like defect into the interior. Subsequent collective rearrangements remove the defective motifs and yield a net decrease in the local interaction-energy measure together with an increase in local bond-orientational order. These results provide a microscopic description of a specific defect-repair pathway on the potential energy surface of a finite dodecagonal quasicrystal cluster.
ER -