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Topic Title: Alloy Theoretic Automated Toolkit (ATAT)
Topic Summary: A. van de Walle, MIT. Freely available calculation of alloy thermodynamic properties from first principles
Created On: 2/7/2007 9:35 PM

 2/7/2007 9:35 PM

Cathy Rohrer

Posts: 584
Joined: 2/6/2007

The Alloy-Theoretic Automated Toolkit (ATAT) is a generic name that refers to a collection of alloy theory tools developed by A. van de Walle in collaboration with other research groups:

• MIT Ab-initio Phase Stability code (MAPS) constructs cluster expansions from first-principles (Gerd Ceder)

• Eazy Monte Carlo Code performs Monte Carlo simulation of lattice models in order to compute thermodynamic properties of alloys starting from a cluster expansion (Mark Asta)

• Constituent Strain Extension code (Alex Zunger)

Citation: "Alloy Theoretic Automated Toolkit (ATAT) Home Page," Axel van de Walle.

Sample Publications:
• A. van de Walle, M. Asta, G. Ceder, "The Alloy Theoretic Automated Toolkit: A User Guide," Calphad, 26, 2002, pp. 539-553.

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