First-principles study of hydrogen diffusion in transition metal Rhodium

3rd International Conference on Mathematical Modeling in Physical Sciences

物理学;数学

Bao, Wulijibilige^1 ; Cui, Xin^1 ; Wang, Zhi-Ping^1

School of Physical Science and Technology, Inner Mongolia University, Hohhot

010021, China^1

关键词: Activation barriers;    Atomic hydrogen;    First-principles calculation;    First-principles study;    Hydrogen diffusion;    Minimum energy pathways;    Octahedral interstices;    Tetrahedral interstices;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/574/1/012047/pdf
DOI  :  10.1088/1742-6596/574/1/012047

来源: IOP

【 摘 要 】

In this study, the diffuse pattern and path of hydrogen in transition metal rhodium are investigated by the first-principles calculations. Density functional theory is used to calculate the system energies of hydrogen atom occupying different positions in rhodium crystal lattice. The results indicate that the most stable position of hydrogen atom in rhodium crystal lattice locates at the octahedral interstice, and the tetrahedral interstice is the second stable site. The activation barrier energy for the diffusion of atomic hydrogen in transition metal rhodium is quantified by determining the most favorable path, i.e., the minimum-energy pathway for diffusion, that is the indirect octahedral-tetrahedral-octahedral (O-T-O) pathway, and the activation energy is 0.8345eV.