2001-2002 Colloquium Series

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NAU Physical Sciences (Bldg 19, Rm 321), Monday, 15 October 2001, 4:00 PM

COMPUTER-BASED ALLOY MODELING AND DESIGN

Gus L.W. Hart , NAU Physics & Astronomy

Abstract

Solid state chemistry by computer? Design new materials ?virtually?? Make ?physical measurements? of an alloy before it even exists? Solid state physicists have long labored to make such ideas a reality. Now, quantum mechanical computational methods for alloys are finally hitting their stride. Using so-called ?first principles? methods, it is finally possible not only to accurately model binary and ternary alloys but even to design new materials by computer. The key to this success is the Mixed-Basis Cluster Expansion (MBCE) method which significantly extends conventional ?first principles?-based methods for alloy modeling. In this talk I will discuss the ideas of the Cluster Expansion and its success in several real world applications of both alloy modeling and materials design.

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Local Host: Sean Frigo, (928) 523-0195.