Thermomechanical Stability of Carbyne-Based Nanodevices

Abstract

An approach is developed to predict stability of carbyne-based nanodevices. Within this approach, the thermo-fluctuation model of instability and break of contact bond in nanodevices, containing carbyne chains and graphene sheets, is offered. Unlike the conventional models, it does not include empirical constants. The results of DFT calculations are used as initial data for this model. Possibility of synergistic effect of temperature and mechanical load on stability and value of service time of carbyne-based nanodevices is predicted. It is ascertained, that this synergism results in a significant (by many orders of magnitude) decrease in the lifetime of nanodevices containing carbyne chains. The atomic mechanism of this phenomenon is outlined. Conditions of thermo-force loading are predicted at which a service time of these devices is sufficient for applications.