“School of Nano-Sciences”
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| Paper IPM / Nano-Sciences / 17718 |
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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 then utilized for
classical molecular dynamics simulations. The DLPâs accuracy is verified, showing strong agreement with
AIMD results. The dependence of thermal conductivity on size, temperature, and tensile strain, reveals
important insights into the materialâs thermal properties. Additionally, the mechanical response of penta-
NiN 2 under uniaxial loading is examined, yielding a Youngâs modulus of approximately 368 GPa. The
influence of vacancy defects on mechanical properties is analyzed, demonstrating a significant reduction in modulus, fracture stress, and ultimate strength. This study also investigates the influence of strain on phonon dispersion relations and phonon group velocity in penta-NiN 2, shedding light on how alterations in the atomic lattice aï¬ect the phonon dynamics and, consequently, impact the thermal conductivity.
This investigation showcases the ability of deep learning-based interatomic potentials in studying the properties of 2D penta-NiN 2.
phonon dispersion relations and phonon group velocity in penta-NiN 2, shedding light on how alterations
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