CAREER: Ab Initio Calculations for Design of High Temperature Materials

该学院早期职业发展奖的研究目标是通过基于密度泛函理论的电子结构计算来系统地研究高温金属系统。本研究计划的具体目标是：(I)开发实用的方法来处理高温下设计的材料的热力学和结构特性上的非谐效应；(Ii)由PI的密切合作者协助开发高温共振超声频谱技术，以测量高温弹性常数。(3)系统地模拟结构缺陷对金属间化合物性能的影响，特别注重其对结构稳定性的影响，从而能够制订合金化准则，以优化高温性能；(4)开发一个框架，用于综合多种原子模拟工具，用于自动预测材料性能，并本着综合计算材料工程方法的精神生成材料性能数据库。这项研究计划解决对高温金属间化合物和合金的进一步发展至关重要的问题。通过这项工作，将对影响金属高温热机械性能的潜在物理机制有一个基本的了解。拟议的课程改革将允许扩大本科生的研究经验。PI将与NSF-RET计划合作，为中学数学和科学教师提供研究经验。拟议的本科生研究活动(与国家科学基金会资助的以少数族裔为重点的LSAMP IV计划有关)以及与墨西哥机构的合作将扩大参与范围，并增强本科生/研究生的国际视野。该职业奖还将通过以下方式促进人力资源的形成：对学生进行计算材料科学方面的培训；通过手稿准备和会议演讲培养学生的沟通技能；通过鼓励学生参加科学会议向学生介绍科学界。

The research objective of this Faculty Early Career Development (CAREER) award is to systematically investigate high-temperature metallic systems through electronic structure calculations based on density functional theory. The specific goals of the present research program are: (i) to develop practical approaches to treating anharmonic effects on the thermodynamic and structural properties of materials designed to operate at high temperatures; (ii) to assist in the development, by a close collaborator of the PI, of high-temperature Resonant Ultrasound Spectroscopy to measure high temperature elastic constants. (iii) to systematically model the influence of configurational defects on the properties of intermetallic compounds, with special emphasis on their effects on structural stability, allowing the development of alloying guidelines to optimize high temperature properties; (iv) to develop a framework for the integration of multiple atomistic simulation tools for the automated prediction of material properties as well as to generate material property databases in the spirit of Integrated Computational Materials Engineering (ICME) approaches. This research program addresses problems that are essential for the further development of high temperature intermetallics and alloys. Through this work, a fundamental understanding of the underlying physical mechanisms that influence the high temperature thermo-mechanical properties of metals will be achieved. The proposed curriculum innovations will allow the scaling up of undergraduate research experiences. The PI will collaborate with the NSF-RET program to provide research experiences for secondary math and science teachers. Proposed undergraduate research activities (linked to the minority-focused, NSF-funded LSAMP IV program) as well as collaborations with Mexican institutions will broaden participation and enhance international perspective of undergraduate/graduate students. This CAREER award will also contribute to the formation of human resources by: training students in computational materials science; fostering students' communication skills through manuscript preparation and conference presentations; introducing the students to the scientific community by encouraging participation in scientific meetings.