logo
ResearchBunny Logo
CELL: a Python package for cluster expansion with a focus on complex alloys

Physics

CELL: a Python package for cluster expansion with a focus on complex alloys

S. Rigamonti, M. Troppenz, et al.

Discover CELL, a dynamic Python package for cluster expansion methods tailored to complex alloys, developed by Santiago Rigamonti, Maria Troppenz, Martin Kuban, Axel Hübner, and Claudia Draxl. With its modular framework, CELL adeptly handles various alloy systems, integrates advanced techniques for modeling, and leverages powerful visualization tools, promising innovative approaches to materials science.

00:00
00:00
Playback language: English
Abstract
This paper introduces CELL, a Python package designed for cluster expansion (CE) methods, particularly focusing on complex alloys. CELL offers a modular approach, handling various substitutional systems (1D, 2D, 3D alloys) within a multi-component and multi-sublattice framework. It incorporates advanced techniques for dataset creation, model selection, and finite-temperature simulations. The package utilizes the Atomic Simulation Environment (ASE) and scikit-learn, providing visualization tools and interfacing with various ab initio and interatomic potential codes. Examples illustrating CELL's capabilities include a Cu-Pt surface alloy with oxygen adsorption, Si-Ge alloy analysis, and an iterative CE approach for a complex clathrate compound.
Publisher
npj Computational Materials
Published On
Aug 30, 2024
Authors
Santiago Rigamonti, Maria Troppenz, Martin Kuban, Axel Hübner, Claudia Draxl
Tags
cluster expansion
complex alloys
Python package
finite-temperature simulations
dataset creation
model selection
Atomic Simulation Environment

Related Publications

Explore these studies to deepen your understanding of the subject.

CAR T-Cell Therapy for Cancer: Latest Updates and Challenges, with a Focus on B-Lymphoid Malignancies and Selected Solid Tumours
Medicine and Health

CAR T-Cell Therapy for Cancer: Latest Updates and Challenges, with a Focus on B-Lymphoid Malignancies and Selected Solid Tumours

H. K. Tang, C. Tang, et al.

A Review of the Dietary Intake, Bioavailability and Health Benefits of Ellagic Acid (EA) with a Primary Focus on Its Anti-Cancer Properties
Medicine and Health

A Review of the Dietary Intake, Bioavailability and Health Benefits of Ellagic Acid (EA) with a Primary Focus on Its Anti-Cancer Properties

P. Harper

Analyzing "Jayu" in South Korean presidential rhetoric: a comprehensive study from 1948–2023 with a focus on the Yoon Suk Yeol administration
Political Science

Analyzing "Jayu" in South Korean presidential rhetoric: a comprehensive study from 1948–2023 with a focus on the Yoon Suk Yeol administration

S. Han

Consecutive one-week model predictions of land surface temperature stay on track for a decade with chaotic behavior tracking
Computer Science

Consecutive one-week model predictions of land surface temperature stay on track for a decade with chaotic behavior tracking

J. Ren, Y. Liu, et al.

Listen, Learn & Level Up
Over 10,000 hours of research content in 25+ fields, available in 12+ languages.
No more digging through PDFs, just hit play and absorb the world's latest research in your language, on your time.
listen to research audio papers with researchbunny