My first single-author publication, and third publication of 2021 “Investigating mechanical properties and thermal conductivity of 2D carbon-based materials by computational experiments” has just appeared in the 2020 Rising Stars Special Issue of Computational Materials Science.
It is a short review submitted upon invitation by the editors of Computational Material Science. In this publication I cover some of our results concerning the mechanical properties and the lattice thermal conductivity of two-dimensional carbon-based materials, obtained by state-of-the-art computational experiments. I also explore the direct relationship between mechanical strength and lattice thermal conductivity in 2D materials, and analyze the outliers. I had the idea of writing this review for a few years, and the 2020 Rising Stars Special Issue was the perfect opportunity to finally execute the idea.
The results presented in the review were obtained in collaboration with several colleagues from whom I learned so much over the years, in particular Davide Donadio, Bohayra Mortazavi, Zheyong Fan and Ari Harju. The research was funded by the Max Planck Society, Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) and Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq). The computational resources were provided by Rechenzentrum Garching of the Max Planck Society, the Jülich Supercomputing Centre, and the High Performance Computing Center (NPAD) at Universidade Federal do Rio Grande do Norte.