First-principles and Experimental Study of the Diffusion Behavior of Hydrogen Atoms inside α-Fe
Through adopting both the density functional theory-based first-principles calculation and Devanathan-Stachurski penetration experiment,the diffusion behavior of hydrogen atoms in α-Fe was analyzed,including employing the principle of minimum energy to analyze both the occupancy patterns and diffusion path of hydrogen atoms within the α-Fe crystal and achieving the diffusion energy barrier values through the transition state search method.In addition,the Arrhenius equation was used to calculate the relationship between the diffusion coefficient and the ambient temperature.The results show that,hydrogen atoms prefer occupying the tetrahedral site within the α-Fe crystal,with a calculated diffusion energy barrier of 0.103 eV between adjacent tetrahedral sites.Expressing the correspondence between the diffusion coefficient and temperature through the Arrhenius equation yields D=3.817×10-4×exp(-1195.3/T)cm2/s.The experimental hydrogen diffusion coefficient value for α-Fe at 20°C stands at 2.35×10-6 cm2/s.
α-Fefirst-principlesdiffusion coefficienthydrogen atom
万方数据
维普
