Related papers: Mechanical properties of AlMgB14-related boron car…
Chemical bonding and electronic structure of MgB2, a boron-based newly discovered superconductor, is studied using self-consistent band structure techniques. Analysis of the transformation of the band structure for the hypothetical series…
The mechanical properties of the so-called `super' carbon nanotubes (STs) are investigated using classical molecular dynamics simulations. The STs are built from single walled carbon nanotubes (SWCNTs) connected by Y-like junctions forming…
Graphene has been widely used in the form of micro-flakes to fabricate composite materials with enhanced mechanical properties. Due to the small size of the inclusions and their random orientation within the matrix, the superior mechanical…
Microbond tests composed of single fibre and matrix droplet are often used to determine the properties of fibre reinforced composites. Interfacial shear strength is quantified by the maximum pull-out force assuming a uniform stress…
Interconnect materials with ultralow dielectric constant, and good thermal and mechanical properties are crucial for the further miniaturization of electronic devices. Recently, it has been demonstrated that ultrathin amorphous boron…
The crystal structure, mechanical properties and electronic structure of ground state BeH$_{2}$ are calculated employing the first-principles methods based on the density functional theory. Our calculated structural parameters at…
Based on density functional theory, we have systematically studied the structural stability, mechanical properties and chemical bonding of the transition metal borides M3B4 (M=Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, and W) for the first time. All…
The chemical bonding in the carbide core and the surface chemistry in a new group of transition-metal carbides Tin+1Cn-Tx (n=1,2) called MXenes have been investigated by surface-sensitive valence band X-ray photoelectron spectroscopy.…
Boron nuclei in cosmic rays (CRs) are believed to be mainly produced by the fragmentation of heavier nuclei, such as carbon and oxygen, via collisions with the interstellar matter. Therefore, the boron-to-carbon flux ratio (B/C) and the…
Boron in MgB_2 forms layers of honeycomb lattices with magnesium as a space filler. Band structure calculations indicate that Mg is substantially ionized, and the bands at the Fermi level derive mainly from B orbitals. Strong bonding with…
Graphene extraordinary strength, stiffness and lightness have generated great expectations towards its application in flexible electronics and as mechanical reinforcement agent. However, the presence of lattice defects, unavoidable in…
The structural, electronic, and elastic properties of three mixed transition metal carbonitrides TiNxC1-x, ZrNxC1-x, and HfNxC1-x (0<x<1) with the rock-salt structure were calculated at ambient and elevated up to 50 GPa hydrostatic…
The hybrid graphene - hexagonal boron nitride (G-hBN) systems offer new routes in the design of nanoscale electronic devices. Using {\it ab initio} density functional theory calculations we investigate the dynamics of zig-zag nanoribbons a…
We report a combined experimental and theoretical study of boron carbide under stress/deformation. A special rotating anvil press, the rotating tomography Paris Edinburgh cell (RotoPEC), has been used to apply torsional deformation to boron…
Electronic properties of the graphene layer sandwiched between two hexagonal boron nitride sheets have been studied using the first-principles calculations and the minimal tight-binding model. It is shown that for the ABC-stacked structure…
Six recently developed exchanged functionals for pairing with different two versions of van der Waals density functionals (vdW-DF) are tested for weakly bonded solids. The test, using 26 layered weakly bonded compounds, benchmarks the…
Materials either have a high hardness or excellent ductility, but rarely both at the same time. Mo$_2$BC is one of the only crystalline materials that simultaneously has a high Vickers hardness and is also relatively ductile. The origin of…
A scanning tunneling microscope (STM) supplemented with a force sensor is used to study the mechanical properties of a novel metallic nanostructure: a freely suspended chain of single gold atoms. We find that the bond strength of the…
Many composite materials, both natural and fabricated, process a Voronoi like architecture or microstructure. Furthermore, the stochasticity and connectivity of Voronoi tessellation endow the composite materials constructed by this kind of…
In this study, using the density functional theory, we have investigated the bulk physical properties like structural, electronic band structure, elastic properties, thermal properties, optical properties and bonding features of AlPO4…