It has been shown that defect-free Stone–Wales (SW) free few-layer graphene (FLG) can be obtained by carbonizing lignin under conditions of self-propagating high-temperature synthesis (SHS). The was used as a modifying additive for pyrotechnic compositions. found the addition 2.5 mass % synthesized from to complex based on porous silicon and fluoropolymer leads significant increase in combustio...

The influence of the structural detail and defects on the thermal and electronic transport properties of graphene nanoribbons (GNRs) is explored by molecular dynamics and non-equilibrium Green's function methods. A variety of randomly oriented and distributed defects, single and double vacancies, Stone-Wales defects, as well as two types of edge form (armchair and zigzag) and different edge rou...

Diffusion, coalescence, and reconstruction of vacancy defects in graphene layers are investigated by tight-binding molecular dynamics (TBMD) simulations and by first principles total energy calculations. It is observed in the TBMD simulations that two single vacancies coalesce into a 5-8-5 double vacancy at the temperature of 3000 K, and it is further reconstructed into a new defect structure, ...

Despite being the basic building block of most carbon materials used in high and ultra-high temperature applications, mechanical properties graphene at such temperatures remain totally unknown. Here we compute these using tensile molecular dynamics simulations ranging from room to 5000 K (i. e. about melting temperature) for pristine nanocrystalline graphene. Mechanical are made possible via us...

Gradient-corrected density functional theory (DFT) computations were performed to investigate the geometry, electronic property, formation energy, and reactivity of Stone-Wales (SW) defects in zigzag-edge and armchair-edge boron nitride nanoribbons (BNNRs). The formation energies of SW defects increase with an increase in the widths of BNNRs and are orientation-dependent. SW defects considerabl...