Li- Site and Metal-Site Ion Doping in Phosphate-Olivine LiCoPO4 by First-Principles Calculation

We present a first-principles investigation of the crystal and electronic structure as well as the average insertion voltage of the Li-site （by Na and Cr） and metal-site （by isovalent Ni, Zn, Ca, Mg and Mn and aliovalent Cu, Al, In, Mo and Zr） doped LiCoPO4. The results show that both the Li-site doping and metal-site doping may reduce the volume change of the material during Li extraction/reinsertion process. The metal doped at Li-site will block the path of Li ion diffusion. The doping by aliovalent transition metals will introduce defect levels in the energy band. It could influence the conductivity insertion voltage.     

六硼化铕亚微米管的电子场发射性能(英文)

以铕(Eu)粉末和三氯化硼(BCl3)作为前驱体,用简单的化学气相沉积方法制备了六硼化铕(EuB6)亚微米管。用XRD,SEM拉曼光谱,和TEM来表征EuB6微米管的形貌和晶体结构。场发射测试结果表明:根据F-N公式,场发射电流和电场之间在不同的阶段分别满足直线关系。     

手征Schwinger模型的一种玻色化方案

使用路径积分方法,具体讨论了二维手征Schwinger模型的一种玻色化方案,通过对泛函积分的费米行列式的计算,证实了J—R引进的不定性的存在,通过对玻色场的重新定义,证明了理论的粒子谱中包含一个有质量的玻色子和一个无质量的谐和激发态。     

硼酸镁纳米带的制备、结构和生长机理

以晶态B和纳米MgO粉末为原料, 在1100 ℃含水的气氛下反应制备了新型准一维纳米材料硼酸镁纳米带. 采用多种表征方法, 如X射线衍射(XRD), 扫描电镜(SEM), 透射电镜(TEM), 能量色散谱仪(EDS)和傅立叶红外(FT-IR)等, 研究了产物的形貌和结构. 结果表明, 除了部分附着的Mg₂B₂O₅颗粒外, 产物主要为单晶的Mg₃B₂O₆纳米带. 其宽度在100～200 nm, 长度达到几十微米, 生长方向大致为[010]方向. 简要讨论了硼酸镁纳米带的生长机理和反应温度对产物的影响.     

First-principles studies of Mn-doped LiCoPO4

This paper investigates Mn-doped LiCoPO₄ material using first-principles calculations. Results indicate that the volume change of LiMn_xCo_1-xPO₄ to Mn_xCo_1-xPO₄ is smaller than that of undoped LiCoPO₄, which is responsible for the excellent tolerance of repeated cycling in lithium ion batteries. Combining first-principles calculations with basic thermodynamics, we calculate the average intercalation voltage of Mn-doped LiCoPO₄. It is shown that the redox couple Mn³⁺/Mn²⁺ can be observed with increasing Mn content. Therefore, the Mn ion displays some electrochemical activity during discharge/charge of LiMn_xCo_1-xPO₄ due to the coexistence of Co and Mn.