相关论文: Mechanical properties of boron phosphides
Structural and mechanical properties of amorphous and nanocomposite carbon are investigated using tight-binding molecular dynamics and Monte Carlo simulations. In the case of amorphous carbon, we show that the variation of sp^3 fraction as…
It is known that there is a wide class of quasi-two-dimensional graphenelike nanomaterials which in many respects can outperform graphene. So, here in addition to graphene, the attention is directed to stanene (buckled honeycomb structure)…
Cubic boron phosphide BP has been studied in situ by X-ray diffraction and Raman scattering up to 55 GPa at 300 K in a diamond anvil cell. The bulk modulus of B0 = 174(2) GPa has been established, which is in excellent agreement with our ab…
We explore the structural, electronic, bonding, mechanical, thermodynamic and superconducting properties of two newly discovered isostructural bulk superconductors barium iridium phosphide BaIr2P2 (Tc ~ 2.1 K) and barium iridium arsenide…
In the present paper we performed the analysis of available data on structural, thermodynamic and mechanical properties of B6O. Although the compound is known for half a century and has been extensively studied, many properties of this…
A multitude of observed boron-based materials have outstanding superconducting, mechanical, and refractory properties. Yet, the structure, the composition, and the very existence of some reported metal boride (M-B) compounds have been a…
Magnetic properties and bonding analyses of perovskite structure Co$_{4}$N nitride have been investigated within density functional theory using both pseudo potential and all electron methods. In the same time, the structural and magnetic…
Boron nitride exhibits diverse crystal structures, predominantly a layered arrangement with strong intraplanar covalent bonds and weak interplanar van der Waals bonds. While commonly referred to as hexagonal BN (hBN), the sp$^2$-bonded BN…
The pinning properties of type-II superconductors can be efficiently controlled by using laterally nanostructured ferromagnet / superconductor bilayers. This will be illustrated by studying the flux pinning in thin superconducting Pb films…
We examine nanoparticles (NPs) forming polyhedral sections of the ideal cubic lattice, simple (sc), body centered (bcc), and face centered (fcc) cubic, which are confined by facets characterized by densest and second densest {h k l}…
Recent experimental advances for the fabrication of various borophene sheets introduced new structures with a wide prospect of applications. Borophene is the boron atoms analogue of graphene. Borophene exhibits various structural polymorphs…
We have used density functional theory to study the recently predicted MAX phase borides Hf2AB (A = Pb, Bi) in where the mechanical, electronic, thermal, and optical properties have been investigated for the first time. A good agreement of…
Hyperbolic materials are receiving significant attention due to their ability to support electromagnetic fields with arbitrarily high momenta and, hence, to achieve very strong light confinement. Here, based on first-principles calculations…
Borophene is a two-dimensional material made out of boron atoms only. It exhibits polymorphism and different allotropes can be studied in terms of a rigid electronic structure, where only the occupation of the states change with the respect…
Recently, two-dimensional nanostructures consisting of alternating graphene and boron nitride (BN) domains have been synthesized. These systems possess interesting electronic and mechanical properties, with potential applications in…
We report a density-functional-theoretic study of the stability and electronic structure of two recently proposed borophene sheets with Pmmn symmetry and nonzero thickness. We then investigate nanoribbons (BNRs) derived from these…
We present a detailed first-principles DFT study of the equation of state (EOS), energy-optimized geometries, phase stabilities and electronic properties of bulk crystalline Cu3N, CuN and CuN2 in a set of twenty different structural phases.…
A complex interplay between the crystal structure and electron behavior within borophene renders this material an intriguing 2D system with many of its electronic properties still undiscovered. Experimental insight into those properties is…
During past years, a number of reports have been published on synthesis of tetragonal allotrope of boron, t-B52 phase. However, no unambiguous characterization of the crystal structure has been performed to the present time, while…
Using first principles calculation, the structural and mechanical properties of BP$_3$N$_6$ which adopts an orthorhombic structure with space group Pna2$_1$ (no. 33), were determined at three different pressure values (0, 20 and 42.4~GPa).…