期刊
APPLIED PHYSICS LETTERS
卷 114, 期 22, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.5094553
关键词
-
资金
- University of Virginia (UVA) start-up funds
We present a data-driven approach to predict entropy changes (S) in small magnetic fields in single-molecule magnets (SMMs) relevant to their application as magnetocaloric refrigerants. We construct a database of SMMs with a representation scheme incorporating aspects related to dimensionality, structure, local coordination environment, ideal total spin of magnetic ions, ligand type, and linking chemistry. We train machine learning models for predicting the entropy change as a function of structure and chemistry and use the models to arrive at S for hypothetical molecules. We also identify key descriptors that affect the entropy change, thus providing insights into designing tailored SMMs with improved magnetocaloric properties.
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