161 citations · 641 across the 21 of their papers we have counts for
7 papers · 1 filter
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)…
Transferability of neural network potentials for varying stoichiometry: phonons and thermal conductivity of MnGe compounds
Claudia Mangold, Shunda Chen, Giuseppe Barbalinardo +7
Germanium manganese compounds exhibit a variety of stable and metastable phases with different stoichiometry. These materials entail interesting electronic, magnetic and thermal pr…
Thermal transport across nanometre gaps: phonon transmission vs air conduction
A. Alkurdi, C. Adessi, F. Tabatabaei +3
Heat transfer between two surfaces separated by a nanometre gap is important for a number of applications ranging from spaced head disk systems, scanning thermal microscopy and the…
Decorated dislocations against phonon propagation for thermal management
Stefanos Giaremis, Joseph Kioseoglou, Mykola Isaiev +3
The impact of decorated dislocations on the effective thermal conductivity of GaN is investigated by means of equilibrium molecular dynamics simulations via the Green-Kubo approach…
Impact of Screw and Edge Dislocation on the Thermal Conductivity of Nanowires and Bulk GaN
Konstantinos Termentzidis, Mykola Isaiev, Anastasiia Salnikova +3
We report on thermal transport properties of wurtzite GaN in the presence of dislocations, by using molecular dynamics simulations. A variety of isolated dislocations in a nanowire…
Thermal boundary conductance across rough interfaces probed by molecular dynamics
Samy Merabia, Konstantinos Termentzidis
In this article, we report the influence of the interfacial roughness on the thermal boundary conductance between two crystals, using molecular dynamics. We show evidence of a tran…
CO adsorption on metal surfaces: a hybrid functional study with plane wave basis set
A. Stroppa, K. Termentzidis, J. Paier +2
We present a detailed study of the adsorption of CO on Cu, Rh, and Pt (111) surfaces in top and hollow sites. The study has been performed using the local density approximation, th…