水化和氨化对ZrW2O8热膨胀行为的影响：从头算晶格动力学研究
Effect of Hydration and Ammonization on the Thermal Expansion Behaviour of ZrW2O8: Ab-initio Lattice Dynamical Perspective
摘要：
已知ZrW 2 O 8的水合和氨化分别导致正和负热膨胀行为。我们报告从头计算来理解这种异常行为。我们确定了关键的低能量声子模式，涉及平移，旋转和扭曲的WO 4和ZrO 6多面体，这导致在纯的和氨化形式的ZrO 2 O 8的NTE;然而，旋转和扭曲运动得到抑制的水合作用，并导致积极的热膨胀。我们证明了热膨胀系数可以通过设计材料的声子动力学来定制。
英文摘要：
The hydration and ammonization of ZrW2O8 is known to lead to positive and negative thermal expansion behaviour respectively. We report ab-initio calculations to understand this anomalous behaviour. We identify the crucial low energy phonon modes involving translations, rotations and distortions of WO4 and ZrO6 polyhedra, which lead to NTE in ZrW2O8 in pure and ammoniated forms; however, the rotation and distortion motions get inhibited on hydration and lead to positive thermal expansion. We demonstrate that the thermal expansion coefficient could be tailored by engineering the phonon dynamics of a material.
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