Investigation of double perovskites Sr_(2)SmNbO_(6) and X_(2)CoNbO_(6)(X=Sr,Ba)with SCAN functional and plus U correction

The double perovskites Sr_(2)SmNbO_(6),Sr_(2)CoNbO_(6)and Ba2CoNbO_(6)were investigated with first principles computations based on the density functional theory and plus U treatment.Firstly,different calculation methods were examined in order to quantitatively approach the exact band gap.It was found that neither the strongly constrained and appropriately normed(SCAN)semilocal density functional nor the hybrid HSE06 functional can well address the semiconducting nature of the investigated double perovskites,while PBEþU or SCANþU with appropriately determining the U value can have good performance,which paves the way for future studies of double perovskites.With self-consistently calculated electron correlation strength,the magnetic states and the band gaps of the Sr_(2)CoNbO_(6)and Ba_(2)CoNbO_(6)were more precisely determined.The electronic,optical and thermoelectric properties were then investigated and discussed for possible applications.

Theoretical prediction,synthesis,and crystal structure determination of new MAX phase compound V2SnC

Guided by the theoretical prediction,a new MAX phase V2SnC was synthesized experimentally for the first time by reaction of V,Sn,and C mixtures at 1000°C.The chemical composition and crystal structure of this new compound were identified by the cross-check combination of first-principles calculations,X-ray diffraction(XRD),energy dispersive X-ray spectroscopy(EDS),and high resolution scanning transmission electron microscopy(HR-STEM).The stacking sequence of V2C and Sn layers results in a crystal structure of space group P63/mmc.The a-and c-lattice parameters,which were determined by the Rietveld analysis of powder XRD pattern,are 0.2981(0)nm and 1.3470(6)nm,respectively.The atomic positions are V at 4f(1/3,2/3,0.0776(5)),Sn at 2d(2/3,1/3,1/4),and C at 2a(0,0,0).A new set of XRD data of V2SnC was also obtained.Theoretical calculations suggest that this new compound is stable with negative formation energy and formation enthalpy,satisfied Born-Huang criteria of mechanical stability,and positive phonon branches over the Brillouin zone.It also has low shear deformation resistance c44(second-order elastic constant,cij)and shear modulus(G),positive Cauchy pressure,and low Pugh’s ratio(G/B=0.500<0.571),which is regarded as a quasi-ductile MAX phase.The mechanism underpinning the quasi-ductility is associated with the presence of a metallic bond.

A review of electromagnetic processing of materials(EPM):Heating,sintering,joining and forming

Electricity is an efficient form of energy,and the growing interest in electricity-assisted manufacturing is motivated by its inherent energy saving and reduced environmental impact.Beyond this,Electromagnetic Processing of Materials(EPM)allows the fabrication of materials with new compositions,metastable phases and nanograined microstructures that cannot be obtained using conventional heating processes using furnaces.This review covers EPM for the manufacture of ceramic and metal bulk components,with a specific focus on the effects of electric fields and electromagnetic radiations on processing in a wide spectrum of frequencies ranging from DC(f=0 Hz)to visible light(f=10^(14)–10^(15)Hz).The manuscript is divided into two parts.The first part provides a comprehensive overview of the interactions between matter and electric field/current,including heating phenomena(resistive Joule,induction,dielectric heating,electric arcs)and athermal effects(electromigration,electroplasticity,electrochemical reactions,ponderomotive force and others).The second part is focused on the technological application of the techniques,covering heat treatments,joining,sintering and forming.Seven distinct physical phenomena are involved in EPM:resistive Joule and induction heating,electrochemical reactions,electroplasticity,electric arcs and electromagnetic heating based on radio and microwave frequencies(mainly used for heating dielectric materials;i.e.,dielectric heating)or on the IR/visible light(IR heating and lasers).

Synthesis,microstructure,and properties of high purity Mo_(2)TiAlC_(2) ceramics fabricated by spark plasma sintering

The synthesis,microstructure,and properties of high purity dense bulk Mo_(2)TiAlC_(2) ceramics were studied.High purity Mo_(2)TiAlC_(2) powder was synthesized at 1873 K starting from Mo,Ti,Al,and graphite powders with a molar ratio of 2:1:1.25:2.The synthesis mechanism of Mo_(2)TiAlC_(2) was explored by analyzing the compositions of samples sintered at different temperatures.It was found that the Mo_(2)TiAlC_(2) phase was formed from the reaction among Mo3Al2C,Mo2C,TiC,and C.Dense Mo_(2)TiAlC_(2) bulk sample was prepared by spark plasma sintering(SPS)at 1673 K under a pressure of 40 MPa.The relative density of the dense sample was 98.3%.The mean grain size was 3.5μm in length and 1.5μm in width.The typical layered structure could be clearly observed.The electrical conductivity of Mo_(2)TiAlC_(2) ceramic measured at the temperature range of 2-300 K decreased from 0.95×10^(6) to 0.77×10^(6)Ω^(-1)·m^(-1).Thermal conductivity measured at the temperature range of 300-1273 K decreased from 8.0 to 6.4 W·(m·K)^(-1).The thermal expansion coefficient(TEC)of Mo_(2)TiAlC_(2) measured at the temperature of 350-1100 K was calculated as 9.0×10^(-6) K^(-1).Additionally,the layered structure and fine grain size benefited for excellent mechanical properties of low intrinsic Vickers hardness of 5.2 GPa,high flexural strength of 407.9 MPa,high fracture toughness of 6.5 MPa·m^(1/2),and high compressive strength of 1079 MPa.Even at the indentation load of 300 N,the residual flexural strength could hold 84% of the value of undamaged one,indicating remarkable damage tolerance.Furthermore,it was confirmed that Mo_(2)TiAlC_(2) ceramic had a good oxidation resistance below 1200 K in the air.

Zr_(2)SeB and Hf_(2)SeB:Two new MAB phase compounds with the Cr_(2)AlC-type MAX phase(211 phase)crystal structures

The ternary or quaternary layered compounds called MAB phases are frequently mentioned recently together with the well-known MAX phases.However,MAB phases are generally referred to layered transition metal borides,while MAX phases are layered transition metal carbides and nitrides with different types of crystal structure although they share the common nano-laminated structure characteristics.In order to prove that MAB phases can share the same type of crystal structure with MAX phases and extend the composition window of MAX phases from carbides and nitrides to borides,two new MAB phase compounds Zr_(2)SeB and Hf_(2)SeB with the Cr_(2)AlC-type MAX phase(211 phase)crystal structure were discovered by a combination of first-principles calculations and experimental verification in this work.First-principles calculations predicted the stability and lattice parameters of the two new MAB phase compounds Zr_(2)SeB and Hf_(2)SeB.Then they were successfully synthesized by using a thermal explosion method in a spark plasma sintering(SPS)furnace.The crystal structures of Zr_(2)SeB and Hf_(2)SeB were determined by a combination of the X-ray diffraction(XRD),scanning electron microscopy(SEM),and high-resolution transmission electron microscopy(HRTEM).The lattice parameters of Zr_(2)SeB and Hf_(2)SeB are a=3.64398Å,c=12.63223Åand a=3.52280Å,c=12.47804Å,respectively.And the atomic positions are M at 4f(1/3,2/3,0.60288[Zr]or 0.59889[Hf]),Se at 2c(1/3,2/3,1/4),and B at 2a(0,0,0).And the atomic stacking sequences follow those of the Cr_(2)AlC-type MAX phases.This work opens up the composition window for the MAB phases and MAX phases and will trigger the interests of material scientists and physicists to explore new compounds and properties in this new family of materials.

Synthesis and property characterization of ternary laminar Zr_(2)SB ceramic

In this paper,Zr_(2)SB ceramic with purity of 82.95 wt%(containing 8.96 wt%ZrB_(2)and 8.09 wt%zirconium)and high relative density(99.03%)was successfully synthesized from ZrH_(2),sublimated sulfur,and boron powders by spark plasma sintering(SPS)at 1300℃.The reaction process,microstructure,and physical and mechanical properties of Zr_(2)SB ceramic were systematically studied.The results show that the optimum molar ratio to synthesize Zr_(2)SB is n(ZrH_(2)):n(S):n(B)=1.4:1.6:0.7.The average grain size of Zr_(2)SB is 12.46μm in length and 5.12μm in width,and the mean grain sizes of ZrB2 and zirconium impurities are about 300 nm.In terms of physical properties,the measured thermal expansion coefficient(TEC)is 7.64×10^(-6) K^(-1) from room temperature to 1200℃,and the thermal capacity and thermal conductivity at room temperature are 0.39 J·g^(-1)·K^(-1)and 12.01 W·m^(-1)·K^(-1),respectively.The room temperature electrical conductivity of Zr_(2)SB ceramic is measured to be 1.74×10^(6)Ω^(-1)·m^(-1).In terms of mechanical properties,Vickers hardness is 9.86±0.63 GPa under 200 N load,and the measured flexural strength,fracture toughness,and compressive strength are 269±12.7 MPa,3.94±0.63 MPa·m1/2,and 2166.74±291.34 MPa,respectively.

Effect of texture microstructure on tribological properties of tailored Ti3AlC2 ceramic

Tribological property of c-axis textured shell-like Ti3AlC2 ceramic was investigated using reciprocating sliding balls (SUS304) under loads of 1,5,and 9 N.It was found that the textured top surface (TTS),corresponding to the (000l) plane,shows the lowest mean coefficient of friction in comparison with those measured on the textured side surface (TSS),where the sliding directions are parallel (TSS-1) and perpendicular (TSS-2) to c axis,under the same load.Among all the tested orientations,the TSS-2 exhibited the lowest wear rate of 1.51 × 10-3 mm3/(N·m) under the load of 9 N.The worn mechanisms on the TTS and TSS-1 were delamination,grain fracture,and grain spalling-off.On the TSS-2,plowing effect against balls was the dominating mechanism.This work suggests the criteria to maximize the wear resistance in the load range of 1-9 N.

Spark plasma sintering of damage tolerant and machinable YAM ceramics

Single-phase Y_(4)Al_(2)O_(9)(YAM)powders were synthesized via solid-state reaction starting from nano-sized Al_(2)O_(3) and Y_(2)O_(3).Fully dense(99.5%)bulk YAM ceramics were consolidated by spark plasma sintering(SPS)at 1800℃.We demonstrated the excellent damage tolerance and good machinability of YAM ceramics.Such properties are attributed to the easy slipping along the weakly bonded crystallographic planes,resulting in multiple energy dissipation mechanisms such as transgranular fracture,shear slipping and localized grain crushing.

Cold Hydrostatic Sintering:From shaping to 3D printing

We developed a novel consolidation technique,Cold Hydrostatic Sintering(CHS),which allows near full densification of silica.The technique is inspired by biosilicification and geological formation of siliceous rocks.Unlike established cold sintering method which is based on uniaxial pressure,CHS employs an isostatic pressure to enable room temperature consolidation of bulks having a complex threedimensional shape.The resulting material is transparent(in line transmittance exceeding 70% in the visible range)and amorphous.After drying,the Vickers hardness was as high 1.4 GPa which half of materials consolidated at 1200℃ and it is the highest among all materials processed at room temperature.The CHS method,because of its simplicity,might be suitable for broad range of applications including 3D printing,mould forming and preparation of multi-layered devices.Because of the absence of the firing step,CHS could be directly integrated in the manufacturing of a wide range of hybrid(organic/inorganic)materials for functional and biological applications.