Mortazavi, Bohayra; Podryabinkin, Evgeny V.; Novikov, Ivan S.; Roche, Stephan; Rabczuk, Timon; Zhuang, Xiaoying; Shapeev, Alexander V.
(Bristol : IOP Publishing, 2020)
It is well-known that the calculation of thermal conductivity using classical molecular dynamics (MD) simulations strongly depends on the choice of the appropriate interatomic potentials. As proven for the case of graphene, ...