Universal orbital-coupling rules for hydrogen-defect interactions in bcc metals
Abstract
Hydrogen-defect interactions control the performance of body-centered-cubic (bcc) metals. However, the complex variations among defects lead to various empirical models that lack transferability across defects. Here, we propose an orbital-coupling model, built on coordination number and interatomic distance, that quantifies the H solution energetics across nanovoids, vacancy loops and grain boundaries in bcc metals, and even predicts the potential-energy surfaces of H at nanovoids. Our model reveals an unconventional s-d coupling rule in the confined environment of defects: H-metal interactions exhibit a unique coordination-dependent law, whereas H-H interactions, deviating from the usually speculated s-s coupling, acquire the distance-decay law of H-metal coupling. This unusual rule proves essential to reproduce the experimentally observed bimodal profile of H desorption. Our electronic-structure-origin, unified model is thus crucial to understanding the nature of chemical bonds under constraint and engineering the H-tolerant materials.
Related
- Orbital-angular-momentum partition in hydrogen photoionization by a monochromatic vortex beam
- Universal Defect Statistics in Reverse Quenches
- Universal fingerprint of topological defect cores
- Microscopic foundation for orbitronics: orbital exchange interactions, orbital-dependent transport, and orbital switching
- Interfacial Coupling Reshapes Nonlinear Polarization in a Spin-Defect van der Waals Heterostructure
BibTeX
@misc{zhu2026universal,
title = {{Universal orbital-coupling rules for hydrogen-defect interactions in bcc metals}},
author = {Qianxi Zhu and Hao-Xuan Huang and Zichen Zhang and Hong-Bo Zhou and Wang Gao},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2610.10063},
eprint = {2610.10063},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2610.10063},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - Universal orbital-coupling rules for hydrogen-defect interactions in bcc metals
AU - Qianxi Zhu
AU - Hao-Xuan Huang
AU - Zichen Zhang
AU - Hong-Bo Zhou
AU - Wang Gao
PY - 2026
DA - 2026/10/07
PB - arXiv
DO - 10.48550/arxiv.2610.10063
UR - https://arxiv.org/abs/2610.10063
AB - Hydrogen-defect interactions control the performance of body-centered-cubic (bcc) metals. However, the complex variations among defects lead to various empirical models that lack transferability across defects. Here, we propose an orbital-coupling model, built on coordination number and interatomic distance, that quantifies the H solution energetics across nanovoids, vacancy loops and grain boundaries in bcc metals, and even predicts the potential-energy surfaces of H at nanovoids. Our model reveals an unconventional s-d coupling rule in the confined environment of defects: H-metal interactions exhibit a unique coordination-dependent law, whereas H-H interactions, deviating from the usually speculated s-s coupling, acquire the distance-decay law of H-metal coupling. This unusual rule proves essential to reproduce the experimentally observed bimodal profile of H desorption. Our electronic-structure-origin, unified model is thus crucial to understanding the nature of chemical bonds under constraint and engineering the H-tolerant materials.
ER -