Year: 2024
Type: software-paper
Abstract: We present the Python package , which provides a modular approach to the cluster expansion (CE) method. can treat a wide variety of substitutional systems, including one-, two-, and three-dimensional alloys, in a general multi-component and multi-sublattice framework. It is capable of dealing with complex materials comprising several atoms in their parent lattice. uses state-of-the-art techniques for the construction of training data sets, model selection, and finite-temperature simulations. The user interface consists of well-documented Python classes and modules ( http://sol.physik.hu-berlin.de/cell/ ). also provides visualization utilities and can be interfaced with virtually any ab initio package, total-energy codes based on interatomic potentials, and more. The usage and capabilities of are illustrated by a number of examples, comprising a Cu-Pt surface alloy with oxygen adsorption, featuring two coupled binary sublattices, and the thermodynamic analysis of its order-disorder transition; the demixing transition and lattice-constant bowing of the Si-Ge alloy; and an iterative CE approach for a complex clathrate compound with a parent lattice consisting of 54 atoms.
Source: npj Computational Materials
Institution: Humboldt-Universität zu Berlin
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $3,290
OpenAlex ID: W4402069282