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在Li_0.4WO₃青铜中扩散期间的热行为,通过弹性和准弹性中子散射来研究

M Mangir Murshed^1,2, Michael Fischer^3,2, Michael M Koza⁴

¹Univeristy of Bremen, Institute of Inorganic Chemistry and Crystallography, Leobener Straße 7, D-28359 Bremen, Germany. murshed@uni-bremen.de.

Physical chemistry chemical physics : PCCP

|May 28, 2024

概括

黄铜 (Li_0.4WO₃) 呈现了300K以上的离子扩散和晶格扩张异常. 这些现象是由动态障碍驱动的,由中子散射和DFT计算证实.

科学领域:

固态化学固态化学
材料科学是一种材料科学.
凝聚物质物理学凝聚物质物理学

背景情况:

多晶Li_0.4WO₃青铜是一种在各种电子设备中具有潜在应用的材料.
了解其结构和动态特性对于优化其性能至关重要.

研究的目的:

为了合成和表征多晶Li_0.4WO₃青铜.
为了研究离子和晶格膨胀的温度依赖性行为.
阐明离子扩散和热膨胀异常的潜在机制.

主要方法:

固态反应合成在973K和10-7MPa.
取决于温度的中子弹性和准弹性散射实验.
莱特维尔德对中子粉的衍射数据的精细化.
密度函数理论 (DFT) 的计算.
格鲁尼森一阶近似用于格子热膨胀建模.

主要成果:

在室温下的6b晶体位点确认了Im-3空间组和主要的占用率.
观察离子从6b迁移到2a位置的温度升高 (300K以上).
鉴定了380K和450K之间的格子热膨胀异常,归因于动态障碍.
关于分布和格子扩张的DFT计算与实验发现之间的相关性.

结论:

+离子扩散发生在Li0.4和WO3在300K以上的6b和2a位点之间.
观察到的格子热膨胀异常与动态障碍有关.
中子散射和DFT计算为材料的行为提供了互补的见解.

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