First-principles study of the mechanical and thermodynamic properties of aluminium-doped magnesium alloys.

Magnesium-aluminum (Mg-Al) alloys are widely used in aerospace, automobile and medical equipment owing to their advantages of easy casting, high strength-to-mass ratio and good biocompatibility. The structural, mechanical, electronic and thermodynamic properties of MgAl alloys ( + = 16, = 1, 2,…, 15) with varying Al-doping contents were studied using the first-principles method. In this work, the structures of MgAl alloys were constructed by replacing Mg atoms in a supercell with Al atoms.

The adult, pupa, and larva of a new species of Reitter, 1887 (Coleoptera, Tenebrionidae, Blaptini) from the Tibetan Plateau, with molecular phylogenetic inferences.

The adult, pupa and larva of a new species, Gnaptorina (Gnaptorina) lhorongica Li, , from northeastern Xizang, China are described and illustrated. The species was identified using molecular phylogenetic analyses based on three mitochondrial fragments and one nuclear gene fragment (, , , and -D2). The taxonomic status of the new species is confirmed using a combination of molecular and morphological datasets.

Microsized Antimony as a Stable Anode in Fluoroethylene Carbonate Containing Electrolytes for Rechargeable Lithium-/Sodium-Ion Batteries.

Metallic antimony (Sb) is an attractive anode material for lithium-/sodium-ion batteries (LIBs/SIBs) because of its high theoretical capacity (660 mA h g), but it suffers from poor cycling performance caused by the huge volume expansion and the unstable solid electrolyte interphase (SEI). Here, we report a high-performing microsized Sb anode for both LIBs and SIBs by coupling it with fluoroethylene carbonate (FEC) containing electrolytes. The optimum amount of FEC (10 vol %) renders a stable LiF/NaF-rich SEI on Sb electrodes that can suppress the continuous electrolyte decomposition and accommodate the volume variation.

Dielectric and optical properties of porous graphenes with uniform pore structures.

Chemical synthesis for graphenes with uniform pore structures opens a new way for the precise modulation toward the performances of graphene-based materials. A family of porous graphenes with continuous and ordered pore distributions was designed by tracking the synthetic paths and studied by using density functional theory calculations. Three compounds with different pore sizes and orientations have remarkably different energy band structures.

Computer simulations on the mechanical behaviors of biphasic calcium phosphates.

Biphasic calcium phosphate (BCP) bioceramics, the mixture of hydroxyapatite (HA) and beta- tricalcium phosphate (β-TCP), are widely used as bone repair materials. Optimization of its composition and mixing pattern is crucial for its design and preparation. A series of BCP structures with a HA/β-TCP mass ratio of 0/100, 30/70, 50/50, 70/30, and 100/0 were constructed and studied with a simulated annealing molecular dynamics method.