2005 Summer School on Computational Materials Science:
ATAT - A software toolkit for modeling coupled configurational and vibrational disorder in alloy systems
Axel van der Walle
Northwestern University
Phone: (847) 491-4226
Email: avdw --> northwestern.edu
Lectures
- ATAT Overview | PDF (2.2 MB)
Computer Lab
- Step-by-step instructions: steps.txt (2Kb)
- ATAT package: atat2_32.tar.gz (649Kb)
- mcc_tialhcp1.tar (Pre-calculated files, pack 1)
- mcc_tialhcp2.tar (Pre-calculated files, pack 2)
References
- van de Walle, Axel and Ceder, G., “The effect of lattice vibrations on substitutional alloy thermodynamics,” Rev. of Mod. Phys. 74, 11 (2002)
Details about Lecture and Lab
We discuss the ATAT ‘toolkit’ (Alloy Theoretic Automated Toolkit) being developed that automates aspects of the CE and permits (i) phonon and (ii) elastic contributions to be approximately included from first-principles electronic-structure methods.
ATAT Overview | PDF (2.2 MB)
- ATAT - A software toolkit for modeling coupled
- configurational and vibrational disorder in alloy systems
- A matter of time...
- Configurational disorder
- Coupled Sublattices Multicomponent Cluster Expansion
- Automated Cluster Expansion Construction
- Temperature scale problem
- Lattice vibrations
- The Cluster Expansion Formalism with Coarse-Graining
- Coarse-Graining of the Free Energy
- First-principles lattice dynamics
- Transferable Force Constants
- Further tests...
- Quasi-harmonic model
- Calculated Ti-Al Phase Diagram
- Ti-Al Thermodynamic Properties
- Ordering in the Cu-Li system?
- Electronic excitations
- Electronic Excitations
- Overview of the input/output files, Syntax of the files, Sample output
- File structure
- Example of input files
- Clusters and ECI files
- maps graphical output
- Search for new compounds in the Al-Mo-Ni system
- Predicted Compound
- fitsvsl graphical output
- emc2 graphical output
- Miscellanea (I)
- Miscellanea (II)
- References
Computer Lab
The ATAT toolkit will be used to investigate phonon and strain contributions, using previously calculated inputs from phonon contributions (similar information explored in week 1 via linear-response). In addition, a simplified version of Genetic Algorithim fitting of CE will be explored.
- Step-by-step instructions: steps.txt (2Kb)
- ATAT package: atat2_32.tar.gz (649Kb)
- mcc_tialhcp1.tar (Pre-calculated files, pack 1)
- mcc_tialhcp2.tar (Pre-calculated files, pack 2)
Materials Computation Center · UIUC · 104 South Goodwin Avenue · Urbana, IL 61801
Funded by DMR 03-25939