CAREER: Ab Initio Calculations for Design of High Temperature Materials

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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.