抗辐照损伤金属基纳米结构材料界面设计及其响应行为的研究进展
刘悦1(), 汤鹏正1, 杨昆明1, 沈一鸣2, 吴中光2, 范同祥1()
Research Progress on the Interface Design and Interface Response of Irradiation Resistant Metal-Based Nanostructured Materials
LIU Yue1(), TANG Pengzheng1, YANG Kunming1, SHEN Yiming2, WU Zhongguang2, FAN Tongxiang1()

图4. 密度泛函理论计算Fe原子掺杂后非共格孪晶界的稳定性[43]
(a-e) configurations of Fe impurities in Ag at interstitial and substitutional sites at different locations used for DFT simulations
(f) creation of an intrinsic stacking fault in Ag with and without Fe substitutional atom (via shear displacement) showing the increase of the stable stacking fault energy by 12 mJ/m2, and the increase of unstable stacking fault energy by about 5 mJ/m2
(g) comparison of migration energy barrier for a coherent twin boundary with and without the Fe substitutional atom showing an increase of energy barrier by about 6 mJ/m2 with Fe substitutional atom at the original twin boundary

Fig.4. The density function theory (DFT) simulations results about the stability variation of the ITB after Fe addition[43]