Investigation of N C and B C bilayers as anode materials for Li-ion batteries by first-principles calculations.

The best choice today for a realistic method of increasing the energy density of a metal-ion battery is to find novel, effective electrode materials. In this paper, we present a theoretical investigation of the properties of hitherto unreported two-dimensional B C and N C bilayer systems as potential anode materials for lithium-ion batteries. The simulation results show that N C bilayer is not suitable for anode material due to its thermal instability.

The Abraham-Lorentz force and the time evolution of a chaotic system: The case of charged classical and quantum Duffing oscillators.

This paper proves that the Abraham-Lorentz (AL) force can noticeably modify the trajectories of the charged Duffing oscillators over time. The influence of the reaction force on the oscillator evolution is strongly enhanced if the system is considered at the level of quantum mechanics. For example, the AL force examined within the scope of Newtonian description can change the trajectory of the Duffing oscillator only if it has the mass of an electron.

Two-dimensional B[Formula: see text]C as a potential anode material for Mg-ion batteries with extremely high theoretical capacity.

The development of new high-capacity anode materials using ions other than lithium as a charge carrier is one of the essential strategies in searching for next-generation high-performance rechargeable batteries. Herein, using first-principles computations, we explore a B[Formula: see text]C monolayer as a potential anode material for Mg-ion batteries. The high stability of the free-standing B[Formula: see text]C monolayer has been demonstrated via calculating the adsorption energy, phonon dispersion, and ab-initio molecular dynamics simulations.

New superconducting superhydride LaCH at relatively low stabilization pressure.

Motivated by the recent experimental discovery of high-temperature carbonaceous sulfur hydride (C-S-H), we have systematically explored the superconductivity of a carbonaceous lanthanum hydride (C-La-H) ternary compound in the pressure range of 50-250 GPa. Based on first-principles calculations and strong-coupling Migdal-Eliashberg theory, we find that a hitherto unreported LaCH ternary system is dynamically and thermally stable above 70 GPa in a clathrate structure with space group 3̄ and exhibits a superconducting critical temperature, , in the range of 69-140 K.

The influence of heteroatom doping on local properties of phosphorene monolayer.

New energy storage technologies that can serve as a reliable alternative to lithium-ion batteries are in the spotlight. Particular attention has been recently devoted to magnesium-ion systems due to the considerable abundance of this element and also due to its promising electro-chemical performance. Our results show that monolayer black phosphorene doped by B, Sc, Co, and Cu atoms possesses good structural stability with the minimal cohesive energy of [Formula: see text] eV/atom, the adsorption energy per Mg atom ranging from [Formula: see text] to [Formula: see text] eV, and the charge transfer from double-side adsorbed single Mg-ions to the B-substituted phosphorene increased by [Formula: see text]0.