The microstructure of segregated carbon in silicon oxycarbide (SiOC), hot-pressed at T = 1600 °C and p = 50 MPa, has been investigated by VIS Raman spectroscopy (λ = 514 nm) within the temperature range 25-1000 °C in air. The occurrence of the G, D' and D bands at 1590, 1620 and 1350 cm-1, together with a lateral crystal size La < 10 nm and an average distance between lattice defects LD ≈ 8 nm,...

Molecular dynamics simulations of ion deposition processes are used to study the deposition of C3H5 1 ions on crystalline polystyrene ~PS! and polyethylene ~PE! surfaces at energies of 50 and 25 eV. For each system, 80 trajectories are carried out on pristine surfaces and the incident angle in every case is normal to the surface. The forces are determined using the reactive empirical bond order...

Nanometric cutting of single crystal silicon on the different crystal orientations and at a wide range of temperatures (300 K-1500 K) was studied through molecular dynamics (MD) simulations using two sorts of interatomic potentials, an analytical bond order potential (ABOP) and a modified version of Tersoff potential, so as to explore the cutting chip characteristics and chip formation mechanis...

We review our approach to the generation of nanoporous materials, both semiconducting and metallic, which leads to the existence of nanopores within the bulk structure. This method, which we have named as the expanding lattice method, is a novel transferable approach which consists first of constructing crystalline supercells with a large number of atoms and a density close to the real value an...

In this paper, molecular dynamics simulations MDS are performed on single-walled carbon nanotubes SWCNTs in order to study the effects of chirality on their buckling behavior under axial compression. In the MDS, the Tersoff-Brenner potential is used to describe the interaction of carbon atoms in the SWCNTs. The sensitivity of the buckling strains and buckling modes with respect to the chirality...

In this study, the thermal conductivity and mechanical properties of Single-Layer Graphene (SLG) are studied using non-equilibrium molecular dynamics (NEMD) simulations. The carbon atoms bonding interactions are introduced using the optimized Tersoff potential proposed by Lindsay and Broido (Physical Review B, 2010, 82, p. 209903). We found that by increasing the length, the thermal conductivit...

   This paper explores the mechanical properties and fracture analysis of C2N-h2D single-layer sheets using classical molecular dynamics (MD) simulations. Simulations are carried out based on the Tersoff potential energy function within Nose-Hoover thermostat algorithm at the constant room temperature in a canonical ensemble. The influences of boron (B) doping on the mechanical properties, ...

In spite of remarkable developments in the field advanced materials, silicon remains one foremost semiconductors day. Of enduring relevance to science and technology is silicon's nanomechanical behaviour including phase transformation, amorphization dislocations generation, particularly context molecular dynamics materials research. So far, comprehensive modelling whole cycle events during nano...