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The system energy of H atom occupying different positions in Cr2O3 crystal lattice is calculated by adopting the first-principles calculation method based on density functional theory in this paper. The results indicate that the most stable position of H atom in Cr2O3 crystal lattice locates at the bilateral positions of the center of the unoccupied O octahedral interstice. The reason resulting in this situation is analyzed by comparing the change of Cr2O3 lattice distortion and density of states in Cr2O3_H system when H atom locates at different positions in octahedral interstice. The diffusion activation energy of H atom is 0.73 eV,which is determined by seeking the diffusion path and transition state of H atom in Cr2O3 crystal lattice. The effective attempt frequency of H atom in Cr2O3 crystal lattice is also calculated by using molecular dynamics. Combining with diffusion activation energy data,the diffusion coefficient of H atom in Cr2O3 crystal is determined.
The system energy of H atom occupying different positions in Cr2O3 crystal lattice is calculated by adopting the first-principles calculation method based on density functional theory in this paper. The results that the most stable position of H atom in Cr2O3 crystal lattice locates at the The positions resulting from the unoccupied O octahedral interstice. The reason resulting in comparing the change of Cr2O3 lattice distortion and density of states in Cr2O3_H system when H atom locates in different positions in octahedral interstice. The diffusion activation energy of H atom is 0.73 eV, which is determined by seeking the diffusion path and transition state of H atom in Cr2O3 crystal lattice. The effective attempt to Hf in Cr2O3 crystal lattice is also calculated by using molecular dynamics. Combining with diffusion activation energy data, the diffusion coefficient of H atom in Cr2O3 crystal is determined.