Automated hierarchical screening of refractory multicomponent alloys with high intrinsic ductility and surface passivation potency
Automated hierarchical screening of refractory multicomponent alloys with high intrinsic ductility and surface passivation potency
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DOI：
10.1557/s43579-022-00241-1
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发表时间：
2022-09
影响因子：
1.9
通讯作者：
A. Sundar;David Bugallo Ferron;Yong-Jie Hu;L. Qi
中科院分区：
文献类型：
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作者：
A. Sundar;David Bugallo Ferron;Yong-Jie Hu;L. Qi
体心立方（BCC）难熔多元合金的应用要求其具有室温塑性和高温表面钝化。使用物理学的替代模型和热力学建模，我们设计了一个分层的工作流程，用于在13个元素组成空间（Ti-Zr-Hf-V-Nb-Ta-Mo-W-Re-Ru-Al-Cr-Si）中初步筛选有前途的耐火合金。筛选标准包括高的内在延展性，根据赖斯模型的裂纹尖端变形，纯BCC相在800 $$^{\circ}$200 ℃，和足够的浓度的Cr，Al或Si的表面钝化效力。从10 $$^{7}$$7四元合金中选出了1184名候选人。10个代表性的候选人进行了验证的第一性原理计算的内在延展性参数和热力学模型的氧化能力在900 $$^{\circ}$的摄氏度。图形摘要
Abstract Applications of body-centered-cubic (BCC) refractory multicomponent alloys require their room-temperature ductility and high-temperature surface passivation. Using physics-informed surrogate models and thermodynamic modeling, we devised a hierarchical workflow for the initial screening of promising refractory alloys in 13-element composition space (Ti–Zr–Hf–V–Nb–Ta–Mo–W–Re–Ru–Al–Cr–Si). Screening criteria included high intrinsic ductility according to Rice model of crack-tip deformation, pure BCC phase at 800 $$^{\circ}$$ ∘ C, and sufficient concentrations of Cr, Al or Si for surface passivation potency. 1184 Candidates were selected from 10 $$^{7}$$ 7 quaternary alloys. 10 Representative candidates were verified by first-principles calculations of intrinsic ductility parameters and thermodynamic modeling of oxidation capability at 900 $$^{\circ}$$ ∘ C. Graphical abstract