Feb 25 2011

Prof. Axel Van De Walle, California Institute of Technology

February 25, 2011

11:00 AM - 12:00 PM


CEB 218


810 South Clinton Street, Chicago, IL 60612

Ab initio Thermodynamics and Structure-Property Relationships

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.


UIC Chemical Engineering

Date posted

Jun 17, 2019

Date updated

Jun 17, 2019