For the investigation of alloys
Project description
Onça-pintada
Onça-pintada is a Python package designed to compute thermodynamic properties of binary and multicomponent alloys. It enables the calculation of enthalpy, entropy, and Gibbs free energy of mixing within the subregular solution model, as well as the determination of binodal and spinodal curves for phase diagrams.
The package also supports the evaluation of cluster interactions using the quasi-chemical approximation (QCA), allowing for the description of chemical short-range order (CSRO). Additionally, it provides tools to reconstruct atomistic geometries of alloys based on short-range order metrics, facilitating subsequent calculations of their electronic properties.
Installation
From Pip
The easiest way to install Onça-pintada is with pip:
pip install oncapintada
From github
Getting started
License
This is an open source code under MIT License.
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