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A new model for computer simulation of solids, composed of bonded rigid body particles, is proposed. Vectors rigidly connected with particles are used for description of deformation of a single bond. The expression for potential energy of…
We present a comparative study of the energetic, structural and elastic properties of carbon and composite single-wall nanotubes, including BN, BC3 and BC2N nanotubes, using a non-orthogonal tight-binding formalism. Our calculations predict…
In the present paper, DFT (Density Functional Theory) based first-principles methods are applied to investigate the mechanical and bonding properties of newly synthesized T2 phase superconductor Ta5GeB2 for the first time. The calculated…
We introduced a method to obtain the continuum description of the elastic properties of mono- layer h-BN through ab initio density functional theory. This thermodynamically rigorous contin- uum description of the elastic response is…
An application of the tight binding approximation is presented for the description of electronic structure and interatomic force in magnetic iron, both pure and containing hydrogen impurities. We assess the simple canonical d-band…
Using the Korringa-Kohn-Rostoker coherent-potential approximation in the atomic-sphere approximation (KKR-ASA CPA) we have studied the changes in the electronic structure and the superconducting transition temperature T_{c} in Nb_{1-x}B_{2}…
We have performed ab-initio calculations using plane-wave ultraviolet pseudopotential technique based on the density-functional theory (DFT) to study the structural, mechanical, electronic, optical and thermodynamic properties of…
In this work, we have explored via first principles study of mechanical properties including Vickers hardness and mechanical anisotropy, electronic charge density distribution, Fermi surface, thermodynamic and optical properties of the…
We have performed accurate ab initio total energy calculations using the full-potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA) for the exchange-correlation potential to…
Due to the success achieved by graphene, several 2D carbon-based allotropes were theoretically predicted and experimentally synthesized. We used density functional theory and reactive molecular dynamics simulations to investigate the…
The physical property characterization of Al doped Mg1-xAlxB2 system with x = 0.0 to 0.50 is reported. The results related to phase formation, structural transition, resistivity R(T) and magnetization M(T) measurements are discussed in…
Carbon fiber reinforced polymers are widely used due to their lightweight and strong structural properties and understanding their mechanical behavior is crucial for their reliable use in structural components. In this study, we evaluated…
Microstructure and mechanical properties of bulk polycristalline boron phosphides (cubic BP and rhombohedral B12P2) have been studied by scanning electron microscopy and micro- and nanoindentation. The obtained data on hardness, elastic…
We report a detailed study of the electronic structure of the MgB$_{2}$ with different lattice constants by using the full-potential linearized augmented plane wave(FPLAPW) method. It is found that the lattice parameters have great effect…
The superconducting and structural properties of a series of Mg1-xAlxB2 samples have been investigated. X-ray diffraction results confirmed the existence of a structural transition associated with the significant change in inter-boron layer…
Bilayer graphene nanoribbon with zigzag edge is investigated with the tight binding model. Two stacking structures, alpha and beta, are considered. The band splitting is seen in the alpha structure, while the splitting in the wave number…
By using of the first-principles calculations based on density functional theory, a novel monolayer planar structure named C64-graphyne is predicted. Tetratomic and hexatomic rings, as well as C-C triple bonds exist in this new stable…
We have studied dense hydrogen and deuterium experimentally up to 320 GPa and using ab initio molecular dynamic (MD) simulations up to 370 GPa between 250 and 300 K. Raman and optical absorption spectra show significant anharmonic and…
Due to the noticeable structural similarity and being neighborhood in periodic table of group-IV and -V elemental monolayers, whether the combination of group-IV and -V elements could have stable nanosheet structures with optimistic…
Through machine learning force field accelerated structure search combined with first-principles calculations, we have studied the structures of new C-N compounds with different stoichiometric ratios, and found twelve new superhard C-N…