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CAREER: Computer Assisted Experimental Phase Equilibria (CAEPE)

职业：计算机辅助实验相平衡 (CAEPE)

基本信息

批准号：
2047084
负责人：
Scott McCormack
金额：
$ 62.94万
依托单位：
University of California-Davis
依托单位国家：
美国
项目类别：
Continuing Grant
财政年份：
2021
资助国家：
美国
起止时间：
2021-07-01 至 2026-06-30
项目状态：
未结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=2047084&HistoricalAwards=false
关键词：
CAREER Computer Assisted Experimental Phase

项目摘要

NON-TECHNICAL DESCRIPTION: Phase diagrams are the process maps that are used to assist and direct nearly all materials design. In ceramics engineering, many phase diagrams for two and three component systems (components can be elements; such as Zr-C, or groups of elements; such as ZrC-NbC) have been developed. However, as the number of components in the system increases, the number of available phase diagrams decreases due to the complexity involved. Additionally, high temperature ceramic phase diagram data is typically unavailable due to their ultra-high melting points. Some carbides do not melt until ~4000 ˚C. This project remedies both of these issues by integrating computational methods with advanced ultra-high temperature experimental techniques to more efficiently develop multi-component (5 component) phase diagrams at ultra-high temperatures (~ 4000 ˚C). These multi-component ultra-high temperature phase diagrams will be essential for materials engineers to develop next generation ultra-high temperature materials for applications in hypersonics, nuclear (fission and fusion) reactors and shielding for space craft. In addition, this project is building mentoring chains across age and demographics to facilitate diverse next generation science and engineering leaders. This is achieved through a variety of outreach activities that connect high school students to university students (at the undergraduate and graduate level), and university students to professionals in industry.TECHNICAL DETAILS: The core focus of this research is developing a computer-assisted experimental phase equilibria (CAEPE) methodology that utilizes CALculation of PHAse Diagrams (CALPHAD) modelling in combination with Bayesian inference and Markov-Chain Monte-Carlo for error quantification that enable strategic targeted experiments. Core experiments involve collecting thermodynamic and physical data from room temperature to ultra-high temperatures (~4000 ˚C) using a series of advanced synthesis, calorimetry, diffraction/scattering, and aerodynamic levitation laser heating techniques. This experimental data is essential for processing and engineering next generation ultra-high temperature materials systems for applications in hypersonics, nuclear (fission and fusion) reactors and shielding for spacecraft. The first material system to be targeted with CAEPE approach is the 5-component monocarbide ZrC-NbC-HfC-TaC-TiC pseudo-quinary system, as it contains the highest melting point material known. Finally, this project will prepare graduate students to think using an integrated computation materials engineering (ICME) approach, and train them on pioneering, advanced high temperature experimental techniques. These skills will be essential for the future materials engineers that will push limits of ultra-high temperature materials design.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

非技术描述：相图是用于帮助和指导几乎所有材料设计的过程图。在陶瓷工程中，已经开发了许多二元和三元体系的相图（组分可以是元素;如Zr-C，或元素组;如ZrC-NbC）。然而，随着系统中组件数量的增加，由于所涉及的复杂性，可用相图的数量减少。此外，由于其超高熔点，高温陶瓷相图数据通常不可用。有些碳化物直到~4000 ℃才熔化。该项目通过将计算方法与先进的超高温实验技术相结合来解决这两个问题，以更有效地开发超高温（~ 4000 ℃）下的多组分（5组分）相图。这些多组分超高温相图对于材料工程师开发下一代超高温材料在高超音速，核（裂变和聚变）反应堆和航天器屏蔽中的应用至关重要。此外，该项目正在建立跨年龄和人口统计的指导链，以促进多样化的下一代科学和工程领导人。这是通过将高中生与大学生联系起来的各种外联活动实现的（本科生和研究生）、大学生和工业专业人员。本研究的核心重点是开发一种计算机辅助实验相平衡（CAEPE）方法，该方法利用相图计算（CALPHAD）建模，结合贝叶斯推理和马尔可夫链，链蒙特-卡罗误差量化，使战略目标实验。核心实验涉及使用一系列先进的合成、量热、衍射/散射和空气动力学悬浮激光加热技术收集从室温到超高温（~4000 ℃）的热力学和物理数据。这些实验数据对于加工和设计下一代超高温材料系统至关重要，这些材料系统用于高超音速、核（裂变和聚变）反应堆和航天器屏蔽。CAEPE方法的第一个目标材料系统是5组分一元碳化物ZrC-NbC-HfC-TaC-TiC伪五元系统，因为它包含已知的最高熔点材料。最后，该项目将准备研究生使用集成计算材料工程（ICME）方法进行思考，并对他们进行开创性的先进高温实验技术培训。这些技能对于未来的材料工程师来说是必不可少的，他们将推动超高温材料设计的极限。这个奖项反映了NSF的法定使命，并被认为是值得通过使用基金会的知识价值和更广泛的影响审查标准进行评估的支持。