Predicting the graphitization and mechanical properties of pyrolyzed carbyne polymers
Document Type
Article
Publication Date
4-24-2025
Abstract
Excerpt: Carbyne is a one-dimensional chain of carbon atoms that has high elastic modulus and thermal conductivity. However, its mechanical properties vary with temperature. We use molecular dynamics to investigate the bond structure of polymers formed from cumulenic and polyynic carbyne pyrolyzed at high temperatures after quenching and predict the polymers’ mechanical properties. We observe that nanostructures begin to form during pyrolysis at 1,000K, and there is a major transformation from sp-hybridized carbyne to sp2-, and sp3-hybridized polymers after heating the carbyne up to 3,000K. Abstract © Elsevier.
Source Publication
Computational Materials Science (ISSN 0927-0256 | eISSN 1879-0801)
Recommended Citation
Eaton, A. L., Varshney, V., & Nair, A. K. (2025). Predicting the graphitization and mechanical properties of pyrolyzed carbyne polymers. Computational Materials Science, 255, 113905. https://doi.org/10.1016/j.commatsci.2025.113905
Comments
This article is published by Elsevier and is available by purchase or subscription through the DOI link below.
This work was published in April 2025 online as an article of Computational Materials Science, ahead of inclusion in the June 2025 issue of that journal.