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cond-mat.mtrl-sci2025
Exact heat flux formula and its spectral decomposition in molecular dynamics for arbitrary many-body potentials
Markos Poulos, Donatas Surblys, Konstantinos Termentzidis
In this study we have derived an exact framework for the calculation of the heat flux and its spectral decomposition in Molecular Dynamics (MD) for arbitrary many-body potentials.…
cond-mat.mtrl-sci2025
Thermal rectification and phonon properties in partially perforated graphene
Markos Poulos, Konstantinos Termentzidis
In this work, a thermal rectification ratio of 18.5% was observed in partially perforated graphene with the use of Molecular Dynamics (MD) simulations. In all cases studied he…
cond-mat.mtrl-sci2024
Temperature Dependence of Phonon Energies and Lifetimes in Single- and Few-layered Graphene
Markos Poulos, Konstantinos Papagelis, Emmenuel N. Koukaras +3
In this work, we have studied the phonon properties of multi-layered graphene with the use of Molecular Dynamics (MD) simulations and the k-space Autocorrelation Sequence (k-VACS)…