Substitution effects on the hydrogen storage behavior of AB2 alloys by first principles

The hydrogen storage behavior of the TiCr2 and ZrCr2 alloys substituted with the third components （Zr, V, Fe, Ni） have been studied using first-principles calculations. The change of the hydrogen absorption energies caused by metal doping is arising from the charge transfer among the doped alloys interior. Zr and V atoms devoted abundant electrons, leading to a great enhancement of the H absorption energy, while Fe and Ni atoms always accepted electrons, yielding a remarkable decrease of the H absorption energy. The hydrogen diffusion energy barrier is closely correlated with the geometry effect rather than the electronic structure.

A review of solute-point defect interactions in vanadium and its alloys: first-principles modeling and simulation

Vanadium alloys are the promising first wall and blanket materials for fusion reactors.Large amounts of helium(He)and hydrogen(H)impurities are produced inside the materials along with irradiation defects under neutron irradiation,leading to bubble formation and microstructure changes,which will degrade the thermal and mechanical properties of vanadium alloys.The microstructure changes of materials are influenced by the interactions of point defects with solute atoms.Nowadays,first-principles calculations are intensively performed to elucidate these interactions,clustering,and dissolution,which can provide valuable information for the design of high-performance anti-irradiation materials.This paper reviews the recent findings of the interactions of point defects(vacancies,self-interstitial atoms)with substitutional solutes and interstitial solutes(C,O,N,H,and He)as well as their clusters in vanadium and its alloys from first-principles calculations.

Physical properties and device applications of graphene oxide

Graphene oxide(GO),the functionalized graphene with oxygenated groups(mainly epoxy and hydroxyl),has attracted resurgent interests in the past decade owing to its large surface area,superior physical and chemical properties,and easy composition with other materials via surface functional groups.Usually,GO is used as an important raw material for mass production of graphene via reduction.However,under different conditions,the coverage,types,and arrangements of oxygen-containing groups in GO can be varied,which give rise to excellent and controllable physical properties,such as tunable electronic and mechanical properties depending closely on oxidation degree,suppressed thermal conductivity,optical transparency and fluorescence,and nonlinear optical properties.Based on these outstanding properties,many electronic,optical,optoelectronic,and thermoelectric devices with high performance can be achieved on the basis of GO.Here we present a comprehensive review on recent progress of GO,focusing on the atomic structures,fundamental physical properties,and related device applications,including transparent and flexible conductors,field-effect transistors,electrical and optical sensors,fluorescence quenchers,optical limiters and absorbers,surface enhanced Raman scattering detectors,solar cells,light-emitting diodes,and thermal rectifiers.