合金元素对 α-Fe中H原子溶解及扩散影响的第一性原理研究

宝尔根, 王建韬, 徐文静, 马会, 陈星秋

First-Principles Study on the Influence of Alloying Elements on the Dissolution and Diffusion of Hydrogen Atoms in α-Fe

BAO Ergen, WANG Jiantao, XU Wenjing, MA Hui, CHEN Xing-qiu

图7 H原子溶于合金原子的第一近邻空位处的溶解焓

Fig.7 Solid solution enthalpies of H atoms at the first nearest vacancy of alloy atoms (Light blue dashed line corresponds to the solid solution enthalpy of H in the vacancy of pure α-Fe, which is 0.36 eV; dark green dashed line corresponds to the solid solution enthalpy of H in the tetrahedral interstitial site of complete pure α-Fe, which is 0.42 eV)