Fig. 1. One simulation box with vacancy-H complex (VH₂), where red pots represent W atoms and blue spheres represent H atoms. 含有空位-H复合体(VH₂)的初始超胞, 其中红色点表示W原子, 蓝色球表示H原子

Fig. 2. Ratio of VH_x+1 in the simulation ( ) as function of time (t), where the curves are fitted by Eq. (10). 不同温度下, 空位-H复合体(VH_x+1)的含量( )与时间(t)的变化, 其中曲线由 (10)式拟合

Fig. 3. Dissociation coefficients (k_diss,x+1) of H detrapping from various VH_x+1 complex as functions of temperature (T), where the curves are fitted by equation lnk = lnν– E/k_B/T. 不同空位-H复合体(VH_x+1)的H解离系数(k_diss,x+1)与温度(T)的变化, 其中曲线由公式lnk = lnν– E/k_B/T拟合

Fig. 4. (a) Dissociation energies and (b) pre-exponential factors deduced by new model (present work) and old model ^[26], where the dash line means E_new = E_old or ν_new = ν_old. 新模型推导的解离能(a)和前因子(b)与前期模型^[26]计算值的比较, 其中虚线表示(E_new = E_old或ν_new = ν_old)

Fig. 5. Effective capture radii deduced by new model (present work) and old model ^[26], where the dash line means ECR_new = ECR_old. 新模型推导的有效捕获半径ECR_new与前期模型^[26]ECR_old计算值的比较, 其中虚线表示ECR_new = ECR_old