123 citations · 500 across the 15 of their papers we have counts for
15 papers
Rippling, buckling and melting of single- and multi-layer MoS
Sandeep Kumar Singh, M. Neek-Amal, S. Costamagna +1
Large-scale atomistic simulations using the reactive empirical bond order force field approach is implemented to investigate thermal and mechanical properties of single-layer (SL)…
Theory of anharmonic phonons in 2D crystals
K. H. Michel, S. Costamagna, F. M. Peeters
Anharmonic effects in an atomic monolayer thin crystal with honeycomb lattice structure are investigated by analytical and numerical lattice dynamical methods. Starting from a semi…
Tuning the polarized quantum phonon transmission in graphene nanoribbons
P. Scuracchio, A. Dobry, F. Peeters +1
We propose systems that allow a tuning of the phonon transmission function T() in graphene nanoribbons by using C isotope barriers, antidot structures, and distinct bound…
The role of atomic vacancies and boundary conditions on ballistic thermal transport in graphene nanoribbons
P. Scuracchio, S. Costamagna, F. M. Peeters +1
Quantum thermal transport in armchair and zig-zag graphene nanoribbons are investigated in the presence of single atomic vacancies and subject to different boundary conditions. We…
Melting of Partially Fluorinated Graphene: From Detachment of Fluorine Atoms to Large Defects and Random Coils
Sandeep Kumar Singh, S. Costamagna, M. Neek-Amal +1
The melting of fluorographene is very unusual and depends strongly on the degree of fluorination. For temperatures below 1000 K, fully fluorinated graphene (FFG) is thermo-mechanic…
Thermomechanical properties of a single hexagonal boron nitride sheet
Sandeep Kumar Singh, M. Neek-Amal, S. Costamagna +1
Using atomistic simulations we investigate the thermodynamical properties of a single atomic layer of hexagonal boron nitride (h-BN). The thermal induced ripples, heat capacity, an…