A DFT study on brittle-to-ductile transition of D022-TiAl3 using multi-doping and strain-engineered effects

In this work,the thermodynamic,mechanical properties and electronic behaviors of D022-TiAl3 doped with W and 15 groupⅣM(M=C,Ge,Pb,Si and Sn)dopants are investigated by DFT methods.We established that ductility can be improved using multi-doping approach and revealed the mechanisms behind such brittle-to-ductile transition.In addition,it is found that there is linearity between changes in Young’s modulus and tensile/compre s sive strain ratio.An alternate insight into brittle-to-ductile transition during ductile mode cutting of brittle materials is proposed.

Synthesis and electrochemical properties of dual doped spinels LiNi_xAl_yMn_(2-x-y)O_4 via facile novel chelated sol–gel method as possible cathode material for lithium rechargeable batteries

LiMnOand LiNiAlyMnO（x= 0.50;y = 0.05-0.50） powders have been synthesized via facile solgel method using Behenic acid as active cheiating agent.The synthesized samples are subjected to physical characterizations such as thermo gravimetric analysis（TG/DTA）,X-ray diffraction（XRD）,Fourier transform infrared spectroscopy（FT-IR）,field-emission scanning electron microscopy（FESEM）,transmission electron microscopy（TEM） and electrochemical studies viz.,galvanostatic cycling properties,electrochemical impedance spectroscopy（EIS） and differential capacity curves（dQ/dE）.Finger print XRD patterns of LiMnOand LiNiAlMnOfortify the high degree of crystallinity with better phase purity.FESEM images of the undoped pristine spinel illustrate uniform spherical grains surface morphology with an average particle size of 0.5 μm while Ni doped particles depict the spherical grains growth（50nm） with ice-cube surface morphology.TEM images of the spinel LiMnOshows the uniform spherical morphology with particle size of（100 nm） while low level of Al-doping spinel（LiNio.5Alo.05Mn1.45O4） displaying cloudy particles with agglomerated particles of（50nm）.The LiMnOsamples calcined at 850℃ deliver the discharge capacity of 130 mAh/g in the first cycle corresponds to 94%coiumbic efficiency with capacity fade of 1.5 mAh/g/cycle over the investigated 10 cycles.Among all four dopant compositions investigated,LiNiAlMnOdelivers the maximum discharge capacity of 126 mAh/g during the first cycle and shows the stable cycling performance with low capacity fade of 1 mAh/g/cycle（capacity retention of 92%） over the investigated 10 cycles.Electrochemical impedance studies of spinel LiMnOand LiNiAlMnOdepict the high and low real polarization of 1562 and 1100 Ω.

Hierarchical CoSeS nanostructures assisted by Nb doping for enhanced hydrogen evolution reaction

Metal doping for active sites exhibits remarkable potential for improving the hydrogen evolution reaction(HER).Multi-doping and the use of a conductive substrate can further modulate catalytic performance.Herein,Nb-CoSe well dispersed in N-doped carbon nanospheres(NCs,Nb-CoSe@NC)was synthesized to serve as a conductive substrate and facilitated good dispersion of active sites for the HER.Nb doping can also change the electronic structure of CoSe,which facilitates the activity for the HER.In order to further improve the conductivity and intrinsic activity of Nb-CoSe@NC,dual,nonmetal doping was realized through gas sulfurization to prepare hierarchical Nb-CoSeS@NC.The prepared Nb-CoSeS@NC,with a core-shell structure,exhibited a low overpotential of 115 mV at 10 mA cm–2,which is smaller than that of the most doped catalysts.In addition,NCs not only improved the dispersion and conductivity of the catalyst but also prevented metal corrosion in an electrolyte,thus facilitating the long-term stability of Nb-CoSeS@NC.Moreover,the synergistic effect of the multi-doping of Nb,S,and Se was explained.This work provides a promising,multi-doping strategy for the large-scale application of transition-metal-based electrocatalysts for the HER.

Sol-Gel Synthesis Using Novel Chelating Agent and Electrochemical Characterization of Binary Doped LiMn2O4 Spinel as Cathode Material for Lithium Rechargeable Batteries

LiMn2O4 and LiCuxCryMn2-x-yO4 (x = 0.50;y = 0.05 - 0.50) powders have been synthesized via sol-gel method for the first time using Myristic acid as chelating agent. The synthesized samples have been taken to physical and electrochemical characterization such as thermo gravimetric analysis (TG/DTA), X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FT-IR), field-emission scanning electron microscopy (FESEM), transmission electron microscopy (TEM) and electrochemical characterization viz., electrochemical galvanostatic cycling studies, electrochemical impedance spectroscopy (EIS) and differential capacity curves (dQ/dE). XRD patterns of LiMn2O4 and LiCuxCryMn2-x-yO4 confirm high degree of crystallinity with good phase purity. FESEM image of undoped pristine spinel lucidly depicts cauliflower morphology with good agglomerated particle size of 50 nm while 0.5-Cu doped samples depict the pebbles morphology. TEM images of the spinel LiMn2O4 and LiCu0.5Cr0.05Mn1.45O4 authenticate that all the synthesized particles via sol-gel method are nano-sized (100 nm) with spherical surface and cloudy particles morphology. The LiMn2O4 samples calcined at 850℃ deliver the high discharge capacity of 130 mA·h/g with cathodic efficiency of 88% corresponds to 94% columbic efficiency in the first cycle. Among all four compositions studied, LiCu0.5Cr0.05Mn1.45O4 delivers 124 mA·h/g during the first cycle and shows stable performance with a low capacity fade of 1.1 mA·h/g cycle over the investigated 10 cycles.

Effects of rare earth oxides on microstructures and thermo-physical properties of hafnia ceramics

Rare earth oxides doped hafnia ceramics,with a formula of Hf0.76LnxY0.24-xO1.88(Ln=Gd,Yb,Gd+Yb or La+Yb),were prepared by solid state sintering at 1500℃.The effects of the rare earth oxides on the microstructures,sintering resistance,and thermo-physical properties of the doped hafnia ceramics were investigated.Results show that the Gd-Y,Yb-Y or Gd-Yb-Y co-doped hafnia ceramics remain the same defect fluorite(F)structure,while the La-Yb-Y co-doped hafnia revealing coexistence of pyrochlore(P)and fluorite structures.Yb-Y co-doped samples exhibited much better sintering resistance compared with Gd-Y and Gd-Yb-Y co-doped samples.The coexistence of P and F phases is beneficial to improved sintering capability.The thermal conductivities of the Gd-Y,Yb-Y and Gd-Yb-Y doped samples are relatively lower(1.4-1.7 W m^(-1)K^(-1)at 1200℃),but for the La-Yb-Y co-doped samples,the thermal conductivity increases dramatically with temperature due to increased thermal radiation at high-temperature.The average thermal expansion coefficients(TECs)of the Gd-Y,Yb-Y and Gd-Yb-Y co-doped samples are as high as10.3×10^(-6)K^(-1) in temperature range between 200-1200℃.