Contribution to Book
Computational Metallurgy
Physical Metallurgy: Fifth Edition
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)
Materials Science and 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.
Publication Date
12-1-2014
Publication Date
01 Dec 2014
Disciplines
Citation Information
Long-Qing Chen and Yijia Gu. "Computational Metallurgy" Physical Metallurgy: Fifth Edition Vol. 1 (2014) p. 2807 - 2835 Available at: http://works.bepress.com/yijia-gu/36/