We apply quantum rate theory to calculate the transition rates as hydrogen or deuterium atoms escape from a vacancy trap in iron into a neighbouring metastable site. We determine transition rates and corresponding activation energies over a wide range of temperatures covering both the quantum and classically dominated regimes. We find that quantum effects lead to an increase of the transition rate activation energy and to very significant recrossing of the transition state dividing surface. As a result of recrossing quantum transition state theory overestimates the rate of proton transfer by more than an order of magnitude and the rate of deuteron transfer by a factor of two.
Vacancy-Enhanced $N-N$ Bonding and Deep Level Complex Defect Formation in $β-Ga_2O_3$
International Research Centre Magtop, Institute of Physics Polish Academy of Sciences（波兰科学院物理研究所马格托国际研究中心）；Institute of Plasma Physics and Laser Microfusion（等离子体物理与激光微聚变研究所）；Institute of Fundamental Technological Research Polish Academy of Sciences（波兰科学院基础技术研究所）；Institute of Microelectronics and Optoelectronics, Warsaw University of Technology（华沙理工大学微电子与光电子研究所）；National Center for Nuclear Research（国家核研究中心）；The Centre for Advanced Materials and Technologies, CEZAMAT at the Warsaw University of Technology（华沙理工大学先进材料与技术中心CEZAMAT）
Ab initio study of helium and hydrogen interactions in $α$-Fe
密度泛函理论（DFT）计算表明，铁中的氢和氦之间存在弱相互作用，与以前的报道相反，氢在氦中的强捕获。He和H占据低电子密度区域（如空位）的强烈偏好解释了这种差异，空位-He和空位-H结合力隐藏了He和H之间的排斥相互作用。此外，基于DFT计算的V $_n$ He $_m$ H $_p$团簇能量的速率理论模拟预测，正如在一些实验中观察到的那样，可以预期在辐照下铁中H和He之间的协同效应。
Engineering NV Centers via Hydrogen-Driven Defect Chemistry in CVD Diamonds for Quantum Applications: NVHx Dissociations into NV, Origin of 468nm Center, and Cause of Brown Coloration
