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UID:2026091601025820110225T11000020110225T1200006aa9eac2e4849@uic.edu
CATEGORIES:MEETING
STATUS:TENTATIVE
DTSTAMP:20190617T022011
DTSTART:20110225T110000
DTEND:20110225T120000
SUMMARY:Prof. Axel Van De Walle, California Institute of Technology
DESCRIPTION:    Ab initio Thermodynamics and Structure-Property Relationships  Abstract:  As computational resources are steadily increasing, ab initio calculations are playing an increasingly important role in the design and in the study of new materials. Such calculations can help in two complementary ways: (i) identify structure-property relationships that aid in materials design and (ii) assess the thermodynamic stability of candidate materials. This talk describes how these tasks can be accomplished via extensions of the so-called cluster expansion formalism, with the help of a software package called the Alloy Theoretic Automated Toolkit (ATAT). Numerous examples will be given, including applications to ceria-based ion conductors (for use in fuel cells), to optoelectronic materials (for use in LEDs or solar cells), to catalyst surface reconstructions and to thermoelectrics.         | Event post: https://che.uic.edu/events?page_id=1254
LOCATION:CEB 218 810 South Clinton Street  Chicago IL 60612
CLASS:PRIVATE
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