The role of average atomic volume in predicting negative thermal expansion: The case of REFe(CN)6
Source abstract
Abstract
面对高精尖仪器或设备的热膨胀控制的需求, 探索新的负热膨胀材料显得尤为重要. 本文采用“平均原子晶格体积”概念预测各向异性新的负热膨胀材料体系, 据此发现了REFe(CN)6 (RE = La, Sm, Ho,Lu) 负热膨胀材料家族. 我们采用原位中子粉末衍射(NPD)、X射线吸收精细结构谱(EXAFS)和第一性原理计算揭示了其负热膨胀来源于低频声子振动模式中的CN原子的横向热振动, 进一步发现“平均原子晶格体积”越大, 其对应的低频声子模式频率越低, 格林艾森常数越负,CN原子的横向热振动越强. 本工作为定性预测负热膨胀材料提供了新的方法, 对热膨胀控制与设计具有重要意义.
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OpenAlex topics: Thermal Expansion and Ionic Conductivity · Thermodynamic and Structural Properties of Metals and Alloys · Advanced Battery Materials and Technologies
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References (39)
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