Lattice thermal conductivity and mechanical properties of the single-layer penta-NiN explored by a deep-learning interatomic potential

Penta-NiN 2 , a novel pentagonal 2D sheet with potential nanoelectronic applications, is investigated in terms of its lattice thermal conductivity, stability, and mechanical behavior. A deep learning interatomic potential (DLP) is firstly generated from ab initio molecular dynamics (AIMD) data and t...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2024-05, Vol.26 (19), p.14216-14227
Hauptverfasser:	Mirchi, Pedram, Adessi, Christophe, Merabia, Samy, Rajabpour, Ali
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