Configurational entropy-induced phase transition in spinel LiMn2O4

The spinel-type LiMn$_{2}$O$_{4}$ is a promising candidate as cathode material for rechargeable Li-ion batteries due to its good thermal stability and safety. Experimentally, it is observed that in this compound there occur the structural phase transitions from cubic ($Fd\bar{3}m)$ to tetragonal ($I4_{1}/{amd}$) phase at slightly below room temperature. To understand the phase transition mechanism, we compare the Gibbs free energy between cubic phase and tetragonal phase by including the configurational entropy. Our results show that the configurational entropy contributes substantially to the stability of the cubic phase at room temperature due to the disordered Mn$^{3+}$/Mn$^{4+}$ distribution as well as the orientation of the Jahn-Teller elongation of the Mn$^{3+}$O$_{6}$ octahedron in the the spinel phase. Meanwhile, the phase transition temperature is predicted to be 267.8 K, which is comparable to the experimentally observed temperature. These results serve as a good complement to the experimental study, and are beneficial to the improving of the electrochemical performance of LiMn$_{2}$O$_{4}$ cathode.     

Adsorption of propylene carbonate on the Li Mn_2O_4 (100) surface investigated by DFT+U calculations

Understanding the mechanism of the interfacial reaction between the cathode material and the electrolyte is a significant work because the interfacial reaction is an important factor affecting the stability,capacity,and cycling performance of Li-ion batteries.In this work,spin-polarized density functional theory calculations with on-site Coulomb energy have been employed to study the adsorption of electrolyte components propylene carbonate(PC)on the LiMn2O4(100)surface.The findings show that the PC molecule prefers to interact with the Mn atom on the LiMn2O4(100)surface via the carbonyl oxygen(Oc),with the adsorption energy of?1.16 eV,which is an exothermic reaction.As the adsorption of organic molecule PC increases the Mn atoms coordination with O atoms on the(100)surface,the Mn3+ions on the surface lose charge and the reactivity is substantially decreased,which improves the stability of the surface and benefits the cycling performance.     

压缩真空态与压缩单光子态的相干叠加态的非经典性质

通过对量子比特态进行压缩操作,获得压缩真空态与压缩单光子态按一定的权重比例叠加而成的相干叠加态,此相干叠加态与压缩参数和权重因子有关,研究其非经典性和非高斯性.研究结果表明,通过压缩使得量子比特态的光子数分布范围变宽了.特别是从亚泊松分布和Wigner函数负定性情况分析了该量子态的非经典属性,从Wigner函数的边缘分布角度观察了该量子态的非高斯性.发现调节权重因子和压缩参数可以改善该态的非经典性和非高斯性.