Evidence for Glass Behavior in Amorphous Carbon

oleh: Steven Best, Jake B. Wasley, Carla de Tomas, Alireza Aghajamali, Irene Suarez-Martinez, Nigel A. Marks

Format: Article
Diterbitkan: MDPI AG 2020-07-01

Deskripsi

Amorphous carbons are disordered carbons with densities of circa 1.9–3.1 g/cc and a mixture of <inline-formula><math display="inline"><semantics><mrow><mi>s</mi><msup><mi>p</mi><mn>2</mn></msup></mrow></semantics></math></inline-formula> and <inline-formula><math display="inline"><semantics><mrow><mi>s</mi><msup><mi>p</mi><mn>3</mn></msup></mrow></semantics></math></inline-formula> hybridization. Using molecular dynamics simulations, we simulate diffusion in amorphous carbons at different densities and temperatures to investigate the transition between amorphous carbon and the liquid state. Arrhenius plots of the self-diffusion coefficient clearly demonstrate that there is a glass transition rather than a melting point. We consider five common carbon potentials (Tersoff, REBO-II, AIREBO, ReaxFF and EDIP) and all exhibit a glass transition. Although the glass-transition temperature (<inline-formula><math display="inline"><semantics><msub><mi>T</mi><mi>g</mi></msub></semantics></math></inline-formula>) is not significantly affected by density, the choice of potential can vary <inline-formula><math display="inline"><semantics><msub><mi>T</mi><mi>g</mi></msub></semantics></math></inline-formula> by up to 40%. Our results suggest that amorphous carbon should be interpreted as a glass rather than a solid.