Santiago Rigamonti, Maria Troppenz, Martin Kuban, Axel Hübner, Claudia Draxl
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CELL: a Python package for cluster expansion with a focus on complex alloys
We present the Python package CELL, which provides a modular approach to the cluster expansion (CE) method. CELL 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. CELL 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/). 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 CELL 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.
期刊介绍:
npj Computational Materials is a high-quality open access journal from Nature Research that publishes research papers applying computational approaches for the design of new materials and enhancing our understanding of existing ones. The journal also welcomes papers on new computational techniques and the refinement of current approaches that support these aims, as well as experimental papers that complement computational findings.
Some key features of npj Computational Materials include a 2-year impact factor of 12.241 (2021), article downloads of 1,138,590 (2021), and a fast turnaround time of 11 days from submission to the first editorial decision. The journal is indexed in various databases and services, including Chemical Abstracts Service (ACS), Astrophysics Data System (ADS), Current Contents/Physical, Chemical and Earth Sciences, Journal Citation Reports/Science Edition, SCOPUS, EI Compendex, INSPEC, Google Scholar, SCImago, DOAJ, CNKI, and Science Citation Index Expanded (SCIE), among others.