In this article, we examine the Young modulus of (6, m) boron-nitride nanotubes with vacancy and functionalization defects. We employ molecular dynamics simulations using the Parrinello-Rahman approach. To this end, all systems are modeled with a reactive many-body bond order Tersoff-potential with parameters due to Matsunaga et al [1], which is able to accurately describe covalent bonding. We ...

We provide a systematic test of empirical theories of covalent bonding in solids using an exact procedure to invert ab initio cohesive energy curves. By considering multiple structures of the same material, it is possible for the first time to test competing angular functions, expose inconsistencies in the basic assumption of a cluster expansion, and extract general features of covalent bonding...

The mechanical properties of nanostructures are a researcher’s favorite topics. In the meantime, and physical two dimensional structures nanotubes have attracted greater attention due to their wide application. Si (Si) consisting atoms that arranged as honeycombs. This structure has created some special in nanotubes. this paper, Young’s modulus values stress strain diagrams investigated using m...

We analyze scaling laws in fragmentation kinetics for mass and velocities of debris report a new quantity which we call “shattering degree”. To check the universality laws, investigate collisions clusters comprised atoms or elementary blocks with very different interaction potentials. Namely, study Lennard-Jones (L-J), Tersoff modified L-J potentials force associated Johnson–Kendall–Roberts (JK...

Silicon carbide (SiC) is a competitive candidate material to be used in several advanced and Generation-IV nuclear reactor designs as neutron moderator, fuel coating, cladding, or core structural material. Many studies have been performed investigate the durability of SiC severe environment reactor. However, nature behavior defect induced by irradiation are still not fully understood. This pape...

First-principles total energy calculations and experimental measurements were performed to study the surface reconstructions of magnetostrictive Fe3Ga alloy. The behavior was evaluated in bulk by compressing stretching its lattice parameter. Results demonstrate two thermodynamically stable surfaces, 1x1 3x1 reconstructions. is an ideally FeGa terminated whereas also but it has a first-layer Fe ...

Molecular dynamics simulations using Tersoff potential were performed in order to study the evolution of atomic packing structures, loading states on atoms, and tensile tests, as well thermal properties Si/Ge core–shell nanowires with different structures ratios at temperatures. Potential energy pair distribution functions indicate structural features these During uniaxial testing along wire ax...