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The Role of Quantum Mechanics in Virtual Aluminum Castings

Chris Wolverton 

Ford Motor Company (Ford), MD 3083/SRL, P. O. Box 2053, Dearborn, MI 48121, United States

Abstract

Increasing demands to further reduce emissions and simultaneously
improve fuel economy in automobiles has expanded the need for
lightweight materials (such as Al, Mg, and their alloys). In
order to optimize alloy design and processing conditions to
quickly achieve Al-alloy castings with suitable mechanical
properties, researchers at Ford Research Laboratory are developing
the Virtual Aluminum Castings methodology: a suite of predictive
computational tools that span length scales from atomistic to
macroscopic to describe alloy microstructure, precipitation,
solidification, and ultimately, mechanical properties.

The role of first-principles atomistic computations in the Virtual
Aluminum Castings methodology will be described, as will the connection
between these atomistic methods and other computational approaches
(phase-field microstructural models, computational thermodynamics
methods, cluster expansion methods, etc.). Because of their highly
accurate and predictive nature, there is a growing desire to use
these types of theoretical approaches to predict properties of new,
experimentally unexplored, or difficult-to-synthesize solids.
Application to problems of precipitation, thermal growth, and
microstructure evolution during heat treatment has proved very fruitful.
Combining these quantum-mechanical results with other modeling and
experimental efforts, one can suggest heat treatments which
optimize thermal stability and hardness of industrial alloys.

 

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Presentation: invited oral at E-MRS Fall Meeting 2004, Symposium H, by Chris Wolverton
See On-line Journal of E-MRS Fall Meeting 2004

Submitted: 2004-04-28 16:24
Revised:   2009-06-08 12:55