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.
Recommended Citation
L. Chen and Y. Gu, "Computational Metallurgy," Physical Metallurgy: Fifth Edition, vol. 1, pp. 2807 - 2835, Elsevier Inc., Dec 2014.
The definitive version is available at https://doi.org/10.1016/B978-0-444-53770-6.00027-7
Department(s)
Materials Science and Engineering
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.
Publication Date
01 Dec 2014
Comments
Chapter 27 of Physical Metallurgy (Fifth Edition)