From empirical to machine learning potentials: Unraveling the physical properties of grapheneplus -A novel half-auxetic 2D carbon nanosheet

F Alavi and K Kashmarizad and O Rahmani, COMPUTATIONAL MATERIALS SCIENCE, 257, 113996 (2025).

DOI: 10.1016/j.commatsci.2025.113996

A novel 2D carbon allotrope called grapheneplus has been recently proposed. Grapheneplus is a unique material with exceptional mechanical and electrical properties, including a distinctive negative Poisson's ratio behavior. The ab initio method was previously popular for studying grapheneplus, but its high computational cost and limitations have sparked increased interest in utilizing molecular dynamics (MD) methods. This study derives the mechanical properties of grapheneplus using machine learning interatomic potential (MLIP) functions alongside empirical potential functions including the Adaptive Intermolecular Reactive Empirical Bond Order (AIREBO), Tersoff, and Reactive Force- Field (ReaxFF). Density functional theory (DFT) calculations confirm that the predicted properties of MLIP are surprisingly accurate compared to the results obtained from empirical potential functions. Grapheneplus demonstrates exceptional thermal stability up to 1000 K, an elastic modulus of 120.35 GPa.nm, and a half-negative out-of-plane Poisson's ratio of -3.82. This work examines the phonon dispersion relation, mechanical properties, failure responses, and lattice thermal conductivity utilizing MLIP. Calculations performed near the ground state confirm the dynamical stability of the material, indicating an out-of-plane Poisson's ratio of -3.81, an elastic modulus of 130.45 GPa.nm, and a significant tensile strength of roughly 16.7 GPa.nm. Additionally, the phononic thermal conductivity at room temperature is predicted to be around 58.1 +/- 1 W/m center dot K, and the tensile strength is estimated to be 10.41 GPa center dot nm. This research presents a unique isotropic and auxetic semimetal full-carbon nanosheet that exhibits low thermal conductivity along with impressive electronic and mechanical properties, indicating a promising future for the development of innovative carbon-based 2D nanosheets.

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