高通量自动流程集成计算与数据管理智能平台及其在合金设计中的应用

王冠杰, 李开旗, 彭力宇, 张壹铭, 周健, 孙志梅

High-Throughput Automatic Integrated Material Calculations and Data Management Intelligent Platform and the Application in Novel Alloys

WANG Guanjie, LI Kaiqi, PENG Liyu, ZHANG Yiming, ZHOU Jian, SUN Zhimei

图6 铝合金热力学稳定性的高通量筛选，包括未计算的合金化元素(灰色)、能量不稳定的合金化元素(红色)以及能量稳定的合金化元素(白色)，热力学稳定的合金化元素的形成能(负数代表稳定，正数代表不稳定)，及合金元素的平均键长和晶格常数随原子半径的变化散点图

Fig.6 High-throughput screening of the thermodynamic stability of aluminum alloys (a) illustration of the not calculated elements (gray), the energetically unstable (red), and stable elements (white) in Al, respectively (b) the formation energy of the 81 alloying element (c, d) the average bond length (c) and lattice constant (d) of the alloyed compounds (The dashed lines indicate the value of the pure Al)