Machine learning-guided discovery of multifunctional Nb 2 CX 2 MXenes (X = S, Se, Te): insights into mechanical properties and thermal conductivity
- 26 March 2025
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of Materials Chemistry C
- Vol. 13 (17) , 8631-8640
Abstract
We have investigated the elastic properties and lattice thermal conductivity of Nb 2 CX 2 MXenes using MLFF. MLFF outperforms DFT in efficiency, revealing how surface functionalization tunes thermal transport for next-gen energy applications.Keywords
Funding Information
- Kasetsart University Research and Development Institute (FF(KU-SRIU)7.67)
- Kasetsart University
- Thailand Toray Science Foundation
- National Research Council of Thailand (N41A661103)
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