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Dynamics Study of Superionic Conducting Glass Na3PS4 Using Quasi‐Elastic Gamma‐Ray Scattering: Analysis Based on Diffraction and Reverse Monte Carlo–Density Functional Theory Modeling
Physica Status Solidi (B) - Basic Solid State Physics ( IF 1.5 ) Pub Date : 2020-07-16 , DOI: 10.1002/pssb.202000113 Makina Saito 1 , Yohei Onodera 1 , Koji Ohara 2 , Masayuki Kurokuzu 1 , Yoshitaka Yoda 2 , Makoto Seto 1
Physica Status Solidi (B) - Basic Solid State Physics ( IF 1.5 ) Pub Date : 2020-07-16 , DOI: 10.1002/pssb.202000113 Makina Saito 1 , Yohei Onodera 1 , Koji Ohara 2 , Masayuki Kurokuzu 1 , Yoshitaka Yoda 2 , Makoto Seto 1
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Superionic conducting glass Na3PS4 has been studied as a candidate of electrolyte for all‐solid‐state batteries. However, the microscopic dynamics of relaxation units, Na and PS4 ions, in Na3PS4 glass is not known despite its essential importance to the ionic conduction mechanism. Momentum‐transfer dependence data of the experimental intermediate scattering function values for Na3PS4 glass is measured at subpicosecond and nanosecond time scales, respectively, by a quasi‐elastic gamma‐ray scattering experiment using time‐domain interferometry. The dynamics data is analyzed based on Faber–Ziman partial static structure factors that are obtained using a model glass structure constructed from the combination of density functional theory calculation and reverse Monte Carlo modeling for diffraction spectra. The analysis successfully explains the experimental result and reveals the vibrational and angstrom‐scale translational motion of respective relaxation units, i.e., Na and PS4 ions in the unique time scales: the translational motion of some Na ions occurs at picosecond to nanosecond time scale, whereas the movement of PS4 ions rarely occurs in the superionic conducting Na3PS4 glass.
中文翻译：
准弹性γ射线散射超离子导电玻璃Na3PS4的动力学研究：基于衍射和反向蒙特卡洛-密度泛函理论建模的分析
已经研究了超离子导电玻璃Na 3 PS 4作为全固态电池电解质的候选材料。然而，尽管Na 3和PS 4离子对离子传导机制至关重要，但其在Na 3 PS 4玻璃中的弛豫单元的微观动力学是未知的。Na 3 PS 4的实验中间散射函数值的动量传递依赖性数据通过使用时域干涉法的准弹性伽马射线散射实验，分别在亚皮秒和纳秒的时间尺度上测量了玻璃。基于Faber-Ziman局部静态结构因子分析动力学数据，该因子是使用玻璃模型结构获得的，该模型玻璃结构是结合密度泛函理论计算和反向蒙特卡洛建模获得的衍射光谱。分析成功地解释了实验结果，并揭示了各个弛豫单位（即Na和PS 4离子）在唯一的时间尺度上的振动和埃级平移运动：某些Na离子的平移运动发生在皮秒至纳秒的时间尺度上，而PS 4的运动离子很少发生在超离子导电Na 3 PS 4玻璃中。
更新日期：2020-07-16
中文翻译：
准弹性γ射线散射超离子导电玻璃Na3PS4的动力学研究：基于衍射和反向蒙特卡洛-密度泛函理论建模的分析
已经研究了超离子导电玻璃Na 3 PS 4作为全固态电池电解质的候选材料。然而，尽管Na 3和PS 4离子对离子传导机制至关重要，但其在Na 3 PS 4玻璃中的弛豫单元的微观动力学是未知的。Na 3 PS 4的实验中间散射函数值的动量传递依赖性数据通过使用时域干涉法的准弹性伽马射线散射实验，分别在亚皮秒和纳秒的时间尺度上测量了玻璃。基于Faber-Ziman局部静态结构因子分析动力学数据，该因子是使用玻璃模型结构获得的，该模型玻璃结构是结合密度泛函理论计算和反向蒙特卡洛建模获得的衍射光谱。分析成功地解释了实验结果，并揭示了各个弛豫单位（即Na和PS 4离子）在唯一的时间尺度上的振动和埃级平移运动：某些Na离子的平移运动发生在皮秒至纳秒的时间尺度上，而PS 4的运动离子很少发生在超离子导电Na 3 PS 4玻璃中。
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