Title

Computational Metallurgy

Abstract

This chapter is an overview on computational material science methods applied to understanding the process-microstructure-property relationships of metallic material systems, or computational metallurgy. The emphasis will be on modeling and predicting the stability (thermodynamics) and the temporal/spatial evolution (kinetics) of microstructures, or computational microstructural science using a combination of electronic/atomistic level first-principles calculations of structures and thermodynamic properties of individual structural phases in a microstructure and interfaces and mesoscale microstructure evolution models.

Department(s)

Mechanical and Aerospace Engineering

Comments

Chapter 27 of Physical Metallurgy (Fifth Edition)

Keywords and Phrases

Alloy theoretic automated toolkit (ATAT); Atomic diffusion coefficients; Binary solid solutions; Cluster variation method (CVM); Computational metallurgy; Computational microstructure evolution models; Computer simulation; Elemental crystals; Elemental solids; Finite-temperature thermodynamic properties; Full-potential linearized augmented plane wave (FLAPW); Generalized gradient approximation (GGA); Interfaces; Interfacial energy; Lattice parameter; Local density approximation (LDA); Microscopic diffusion equations; Microstructure; Molecular dynamics (MD); Monte Carlo (MC); Phase transformations; Phase-field method; Single-crystals; Special quasirandom structures (SQS); Stoichiometric compounds; Thermodynamic stability

International Standard Book Number (ISBN)

978-044453771-3; 978-044453770-6

Document Type

Book - Chapter

Document Version

Citation

File Type

text

Language(s)

English

Rights

© 2014 Elsevier Inc., All rights reserved.

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