Uniaxial Tensile-Induced Phase Transition in Graphynes

Abstract

The field of materials science has a strong focus on the study of two-dimensional (2D) materials, with particular emphasis on graphene (GR) and its various allotropes such as graphynes (GYs). In this work, we explored through molecular dynamics simulations at finite temperatures the effects of uniaxial loading on GY structures, which led to new phases that arise at specific temperatures. We identified three new phases in α- and [14, 14, 18]-GYs, which we named C₁₆-GY, C₁₄-GY, and C₁₂-GR. These phases have the remarkable property of remaining stable in a wide range of temperatures (T ≤ 4 and 300 K ≤ T ≤ 600 K). Moreover, we have conducted extensive investigations into the mechanical properties of these newly discovered phases. Through molecular dynamics simulations at finite temperatures, using empirical potential, we have gained valuable insights into how these materials behave under different temperature conditions. Our results reveal that at room temperature (300 K), C₁₆-, C₁₄-GYs exhibit high Young moduli in the x-direction (58.85 and 65.88 N/m) compared to α- and [14, 14, 18]-GYs (46.63 and 43.98 N/m), respectively. Additionally, these new phases exhibit mechanical properties that exceed those of phosphorene, germanene, silicene, and stanene. Importantly, both their mechanical and dynamic stability have been positively confirmed. As a result, these materials are promising candidates for various mechanical applications.