Unravelling lone pair induced bonding effects on thermal conductivity in metal chalcogenides using machine learning potentials
We present a fine-tuned MatterSim framework for efficient κ L prediction in pnictogen chalcogenides, capturing bonding effects beyond SCALP via Wigner heat transport formulation, enabling scalable screening beyond conventional κ L descriptors.
Authors
- Rahul Kumar Sharma (ORCID: https://orcid.org/0000-0002-8648-0185)
- Biswarup Pathak (ORCID: https://orcid.org/0000-0002-9972-9947)
- Harpriya Minhas (ORCID: https://orcid.org/0000-0001-5254-3881)
Institutions
- Indian Institute of Technology Indore (IN)
Publication Details
- Journal
- Journal of Materials Chemistry A
- Published
- 2025-12-05
- DOI
- https://doi.org/10.1039/d5ta08916f
- Primary Topic
- Machine Learning in Materials Science
- Type
- article
- Field-Weighted Citation Impact
- 0.00