Transcription of TheAlloy-TheoreticAutomatedToolkit(ATAT):AUserGuide
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TheAlloy-TheoreticAutomatedToolkit(ATAT):AUserGuide
The Alloy-Theoretic Automated Toolkit (ATAT): A User GuideAxel van de WalleMarch 9, 20192 Chapter 1 Features/CapabilitiesThe Alloy-Theoretic Automated Toolkit (ATAT) is a generic name that refers to a collection of alloy theory tools: Codes to construct cluster expansions from first-principles (maps and mmaps). A cluster expansion is a verycompact and efficient expression giving the energy of an substitutional alloy as a function of its configuration( which type of atom sits where on the lattice). Codes to perform Monte Carlo simulation (emc2 and memc2) of lattice models in order to compute thermody-namic properties of alloys, starting from a cluster expansion.
• A large library of pre-computed SQS and structure prototypes. • Extension of the two above tools that allow the construction of so-called reciprocal-space cluster expansion, which are useful to model the energetics of alloys exhibiting a large atomic size mismatch. • Tensorial cluster expansions (gce).
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