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ASM Handbook

Fundamentals of Modeling for Metals Processing

Edited by
D.U. Furrer
D.U. Furrer
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S.L. Semiatin
S.L. Semiatin
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ASM International
Volume
22A
ISBN electronic:
978-1-62708-196-2
Publication date:
2009
Book Chapter

Electronic Structure Methods Based on Density Functional Theory

By
Christopher Woodward
Christopher Woodward
Air Force Research Laboratory
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Published:
2009
Page range:
478 - 488
Publication history
August 20, 2009

Abstract

Electronic structure methods based on the density functional theory (DFT) are used as a powerful tool for assessing the mechanical thermodynamic and defect properties of metal alloys. This article presents the origins of the electronic structure methods and their strengths and limitations. It describes the basic procedures for calculating essential structural properties in metal alloys. The article reviews the approximations and computational details of the pseudopotential plane wave methods used in metal systems. It provides information on the applications of DFT methods in metal alloy systems. The article discusses the calculations of a variety of structural, thermodynamic, and defect properties, with particular emphasis on structural metal alloys and their derivatives.

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Christopher Woodward, 2009. "Electronic Structure Methods Based on Density Functional Theory", Fundamentals of Modeling for Metals Processing, D.U. Furrer, S.L. Semiatin

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