Theoretical anchoring effect of new phosphorus allotropes for lithium-sulfur batteries.

The lithium-sulfur battery system has appeared as a new-generation alternative to lithium-ion batteries with 5-7 times higher specific energy density than conventional lithium-ion batteries. But its commercial implementation is still impeded by a series of technical challenges. Modifying separation with the anchoring material is viewed as an effective way to overcome these problems and achieve long-term cycling stability and high-rate performance.

Elastic, electronic and optical properties of new 2D and 3D boron nitrides.

The current work investigates a novel three-dimensional boron nitride called bulk BN and its corresponding two-dimensional monolayer BN based on the first-principles of density functional theory. The phonon spectra prove that bulk BN and monolayer BN are dynamically stable. The molecular dynamics simulations verify that bulk BN and monolayer BN have excellent thermal stability of withstanding temperature up to 1000 K.

Electronic structures and physical properties of double perovskite ACoNbO (A = Sr, Ba) crystals.

The crystal structures, mechanical properties, lattice dynamics, electronic structures and optical properties of SrCoNbO and BaCoNbO have been studied by the first principles of density functional theory. The theoretically obtained crystal parameters of SrCoNbO and BaCoNbO are consistent with their experimental ones. Both SrCoNbO and BaCoNbO belong to the [Formula: see text] space group at the low-temperature limit and have very weak elastic anisotropy.

Intermetallic Growth and Interfacial Properties of the Grain Refiners in Al Alloys.

Al₃TM(TM = Ti, Zr, Hf, Sc) particles acting as effective grain refiners for Al alloys have been receiving extensive attention these days. In order to judge their nucleation behaviors, first-principles calculations are used to investigate their intermetallic and interfacial properties. Based on energy analysis, Al₃Zr and Al₃Sc are more suitable for use as grain refiners than the other two intermetallic compounds.

Electronic, Optical, and Lattice Dynamical Properties of Tetracalcium Trialuminate (Ca₄Al₆O).

The electronic, optical, and lattice dynamical properties of tetracalcium trialuminate (Ca₄Al₆O) with a special sodalite cage structure were calculated based on the density functional theory. Theoretical results show that Ca₄Al₆O is ductile and weakly anisotropic. The calculated Young's modulus and Poisson ratio are 34.

Tunable Bandgap and Optical Properties of Black Phosphorene Nanotubes.

Black phosphorus (BP), a new two-dimensional material, has been the focus of scientists' attention. BP nanotubes have potential in the field of optoelectronics due to their low-dimensional effects. In this work, the bending strain energy, electronic structure, and optical properties of BP nanotubes were investigated by using the first-principles method based on density functional theory.