Self-diffusion coefficients in CaO-Al2O3-SiO2 melts: a high-throughput molecular dynamics approach - simulation scripts

Mendeley Data 2026 Dataset Open access

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Authors: Héléna Verbeeck, Héléna Verbeeck
DOI: 10.17632/gkcjjk744s
Cited by: 0

Abstract

This dataset contains the LAMMPS files, as well as the MATLAB scripts used for the generation and post-processing of the results presented in the paper "Self-diffusion coefficients in CaO-Al2O3-SiO2 melts: a high-throughput molecular dynamics approach", Héléna Verbeeck, Inge Bellemans, and Nele Moelans. DOI: https://doi.org/10.1016/j.matdes.2026.115709 More information on the content of the scripts can be found in the README.txt files in each folder.

Fields of Study & Subjects

Metallurgical Processes and Thermodynamics Glass properties and applications Machine Learning in Materials Science

Publication details

Journal / source
Mendeley Data
Publication date
26 February 2026
Language
EN
Document type
Dataset