The electronic,mechanical and optical properties of La-and Sc-doped Y2O3 were investigated using firstprinciples calculations.Two doping sites of Sc and La in Y2O3 were modeled.The calculated values of the energy of formation show that the most energetically favorable site for a La atom in Y2O3 is a d-site Y atom,while for Sc a b-site Y atom is the more stable position.The calculated band gap shows a slight decrease with increasing La or Sc concentration.The calculated results for the mechanical and optical properties of Y(2-x)RxO3(R=Sc or La,0
The band structures,density of states,phonon,optical properties,and thermodynamic properties of β-La_2S_3 were calculated from first-principles using the plane-wave pseudopotential method.First,the structures were fully relaxed through the first-principles method.Then,the zone-center phonon-mode frequencies were evaluated within the framework of density functional perturbation theory.Properties related to the structure,phonons,optics,elastic constants,and thermodynamics of β-La_2S_3 were reported.The dielectric function,refractive index,absorption coefficient,extinction coefficient,infrared(IR) reflectance,energy,heat capacity,and Debye temperature spectra were also given β-La_2S_3 was a direct-gap semiconductor,and calculation indicated that its energy gap was 0.191 eV.From the phonon spectra,it could be concluded that the lattice dynamics were stable.A strong IR reflection occurred in a range of 0-1000 nm,arising from several strong IR-active modes,resulting in poor transmission properties.Relatively good transmission properties were observed in the range above 2000 nm,with low reflectivity and dissipation due to the absence of IR-active or weak modes.
SiC-Si3N4 composite ceramics are successfully fabricated by pyrolysis of ferrocene-modified polycarbosilane(PCS) mixed with inert filler Si3N4 powders, followed by thermal treatment from 1100℃ to 1400℃ in Ar atmosphere. The porosity of SiC-Si3N4 ceramics decreases to 6.4% due to the addition of inert filler Si3N4. And the content and crystallization degree of free carbon and SiC derived from PCS are improved simultaneously with the increase of thermal treatment temperature. Finally, the free carbon and SiC interconnect, forming the conductive network. As a result, the electromagnetic interference(EMI) shielding performance of the as-prepared ceramic annealed at 1400℃ reaches up to 36 d B, meaning more than99.9% of EM energy is shielded. The low porosity and high EMI shielding performance enable SiC-Si3N4 composite ceramics to be a promising electromagnetic shielding and structural material.
Xiaoling LiuXiaowei YinWenyan DuanFang YeXinliang Li
Digital light processing technique was applied to manufacture alumina ceramic parts with two types of lattice structure units, i.e. vertex interconnect structure and edge structure. The internal porosity of the unit is 40%. The printed parts were sintered and the grain size is about 1.1 μm. The bending strength of the vertex interconnect structure is much larger than that of the edge structure. Materials genome initiative(MGI) aims to digital design and intelligent manufacture for advanced components. This research shows us an example to achieve this goal.
