Optimizing Simulated Annealing Schedules for Amorphous Carbons

Abstract

Annealing, carried out in simulation, has taken on an existence of its own as a tool to solve optimization problems of many kinds [1–3]. One of many important applications is to find local minima for the potential energy of atomic structures, as in this paper, in particular structures of amorphous carbon at room temperature. Carbon is one of the most promising chemical elements for molecular structure design in nature. An infinite richness of different structures with an incredibly wide variety of physical properties can be produced. Apart from the huge variety of organic substances, even the two crystalline inorganic modifications, graphite and diamond, show diametrically opposite physical properties. Amorphous carbon continues to attract researchers for both the fundamental understanding of the microstructure and stability of the material and the increasing interest in various applications as a high performance coating material as well as in electronic devices.