Uniaxial Tensile-Induced Phase Transition in Graphynes

Kotoko KJ, Sodoga K, Shaidu Y, Seriani N, Borah S, Beltako K (2024)

Publication Type: Journal article

Publication year: 2024

Journal

Journal of Physical Chemistry C American Chemical Society

Book Volume: 128

Pages Range: 17058-17072

Journal Issue: 40

DOI: 10.1021/acs.jpcc.4c01233

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.

Involved external institutions

Max-Planck-Institut für die Physik des Lichts (MPL) / Max Planck Institute for the Science of Light DE Germany (DE) University of Lomé TG Togo (TG) University of California, Berkeley US United States (USA) (US) The Abdus Salam International Centre for Theoretical Physics ICTP IT Italy (IT)

How to cite

APA:

Kotoko, K.J., Sodoga, K., Shaidu, Y., Seriani, N., Borah, S., & Beltako, K. (2024). Uniaxial Tensile-Induced Phase Transition in Graphynes. Journal of Physical Chemistry C, 128(40), 17058-17072. https://doi.org/10.1021/acs.jpcc.4c01233

MLA:

Kotoko, K. Jacques, et al. "Uniaxial Tensile-Induced Phase Transition in Graphynes." Journal of Physical Chemistry C 128.40 (2024): 17058-17072.

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