Fig. 1. Diagram of {111} grain boundary model and solute segregation sites. {111} 晶界模型和溶质偏聚位点示意图

Fig. 2. Mulliken population analysis of W—In bond at grain interior and grain boundary at different solute concentrations: (a) x_A = 0.0488; (b) x_A = 0.0732; (c) x_A = 0.122. 不同溶质浓度下晶内和晶界区域的W—In键Mulliken布居分析　(a) x_A = 0.0488; (b) x_A = 0.0732; (c) x_A = 0.122

Fig. 3. Charge density and charge density difference of W-In interface characteristics at different solute concentrations: (a) x_A = 0.0488; (b) x_A = 0.0732; (c) x_A = 0.122 不同溶质浓度下W-In界面特性的电荷密度和差分电荷密度　(a) x_A = 0.0488; (b) x_A = 0.0732; (c) x_A = 0.122

Fig. 4. PDOS of W and In atoms at grain interior and grain boundary at different solute concentrations: (a) x_A = 0.0488; (b) x_A = 0.122 不同溶质浓度晶内和晶界区域W和In原子的PDOS　(a) x_A = 0.0488; (b) x_A = 0.122

Fig. 5. Segregation energy as a function of solute concentration corresponding to different sites.不同位点下偏聚能随溶质浓度的变化关系

Fig. 6. PDOS of W and In atoms at grain interior and grain boundary before and after segregation at solute concentration of 0.0976.溶质浓度为0.0976时溶质偏聚前后体系晶内和晶界区域W和In原子PDOS

Fig. 7. Diagram of solute concentration selection range in W-In system.W-In体系溶质浓度选取范围示意图