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首页> 外文期刊>Acta Crystallographica, Section B. Structural science, crystal engineering and materials >Pressure-induced phase transitions in Na_2B_(12)H_(12), structural investigation on a candidate for solidstate electrolyte
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Pressure-induced phase transitions in Na_2B_(12)H_(12), structural investigation on a candidate for solidstate electrolyte

机译：Na_2b_（12）H_（12）中的压力诱导的相转变，对固体电解质候选的结构研究

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摘要

closo-Borates, such as Na_2B_(12)H_(12), are an emerging class of ionic conductors that show promising chemical, electrochemical and mechanical properties as electrolytes in all-solid-state batteries. Motivated by theoretical predictions, high-pressure in situ powder X-ray diffraction on Na_2B_(12)H_(12) was performed and two high-pressure phases are discovered. The first phase transition occurs at 0.5 GPa and it is persistent to ambient pressure, whereas the second transition takes place between 5.7 and 8.1 GPa and it is fully reversible. The mechanisms of the transitions by means of group theoretical analysis are unveiled. The primaryorder parameters are identified and the stability at ambient pressure of the first polymorph is explained by density functional theory calculations. Finally, the parameters relevant to engineer and build an all-solid-state battery, namely, the bulk modulus and the coefficient of the thermal expansion are reported. The relatively low value of the bulk modulus for the first polymorph (14 GPa) indicates a soft material which allows accommodation of the volume change of the cathode during cycling.
机译：诸如Na_2b_（12）H_（12）的圈硼酸盐是一种新一类的离子导体，其显示有前途的化学，电化学和机械性能作为全固态电池的电解质。通过理论预测的激励，进行Na_2B_（12）H_（12）上的高压原位粉末X射线衍射，并发现两个高压相。第一相转变发生在0.5GPa以0.5GPa，并且持续到环境压力，而第二次转变发生在5.7和8.1GPa之间，并且完全可逆。通过组理论分析的过渡机制揭幕。鉴定了初级趋势参数，并且通过密度泛函理论计算说明了第一多晶型物的环境压力下的稳定性。最后，报道了与工程师相关的参数并构建全固态电池，即散装模量和热膨胀系数。用于第一多晶型物（14GPa）的体积模量的相对较低的值表示允许在循环期间保持阴极的体积变化的软件。

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