Atomistic simulation of two-dimensional 1T-MnX2 sheets under uniaxial tension

Nguyen Huu Tu (), Nguyen Van Thanh (), Dang Van Manh () and Nguyen Van Trang ()

Edelweiss Applied Science and Technology, 2025, vol. 9, issue 4, 1332-1342

Abstract: We investigate the mechanical properties of two-dimensional 1T-MnX2 materials through the molecular dynamics finite element method with the Stillinger-Weber potential. The two-dimensional Young’s modulus, Poisson’s coefficient, maximum stress, and strain of these materials are examined for four 1T-MnX2 sheets. The effects of the armchair and zigzag directions on the mechanical properties under uniaxial tension are considered and discussed. Under uniaxial tension, we have determined the main mechanical properties. For 1T-MnO2, the maximum stress (σt) was 16.794 N/m in the armchair direction, and the maximum elastic modulus (Et) was 154.96 N/m in the zigzag direction. For 1T-MnTe2, the maximum Poisson's ratio (ν) observed was 0.181 in the armchair direction. These materials are considered approximately isotropic and are characterized by brittle fracture. Simulation results will help to design and use two-dimensional 1T-MnX2 sheet-based nanocomposites and nanodevices.

Keywords: ITstructures; 2d-materials; Atomistic simulation; Stillinger-weber. Uniaxial tension. (search for similar items in EconPapers)
Date: 2025
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