Qi Wang, Fa-Wei Tang, Chao Hou, Hao Lü, Xiao-Yan Song. First-principles calculations of solute-segreagtion of W-In alloys at grain boundaries [J]. Acta Physica Sinica, 2019, 68(7): 077101-1
- Acta Physica Sinica
- Vol. 68, Issue 7, 077101-1 (2019)
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
|
Table 1.
Calculation results of elastic constants of W-In system at different solute concentrations. GPa
不同溶质浓度下的W-In体系弹性常数计算结果
Set citation alerts for the article
Please enter your email address
© Copyright 2018-2021 | Chinese Laser Press. All Rights Reserved 沪ICP备15018463号-20