Charge-ice dynamics in the negative thermal expansion material Cd(CN)_2

Vanessa E. Fairbank; Amber L. Thompson; Richard I. Cooper; Andrew L. Goodwin

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Charge-ice dynamics in the negative thermal expansion material Cd(CN)_2

机译：负热膨胀材料Cd（CN）_2中的电荷冰动力学

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We use variable-temperature (150-300 K) single-crystal x-ray diffraction to reexamine the interplay between structure and dynamics in the ambient phase of the isotropic negative thermal expansion (NTE) material Cd(CN)2. We find strong experimental evidence for the existence of low-energy vibrational modes that involve off-centering of Cd2+ ions. These modes have the effect of increasing network packing density, suggesting a mechanism for NTE in this material. Strong local correlations in the displacement directions of neighboring cadmium centers are evident in the existence of highly structured diffuse scattering in the experimental x-ray diffraction patterns. Monte Carlo simulations suggest that these patterns might be interpreted in terms of a basic set of "ice rules" that establish a mapping between the dynamics of Cd(CN)2 and proton ordering in cubic ice VII.

机译：我们使用可变温度（150-300 K）单晶X射线衍射来重新检查各向同性负热膨胀（NTE）材料Cd（CN）2的环境相中的结构与动力学之间的相互作用。我们发现存在涉及Cd2 +离子偏心的低能振动模式的有力实验证据。这些模式具有增加网络堆积密度的效果，这暗示了这种材料中NTE的机制。在实验X射线衍射图中存在高度结构化的散射，这证明了相邻镉中心的位移方向上的强局部相关性。蒙特卡洛模拟表明，这些模式可以根据一组基本的“冰规则”来解释，这些规则在立方冰VII中建立了Cd（CN）2动力学与质子有序之间的映射。

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来源
《Physical review》 |2012年第10期|p.104113.1-104113.5|共5页
作者
Vanessa E. Fairbank; Amber L. Thompson; Richard I. Cooper; Andrew L. Goodwin;
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作者单位

Department of Chemistry, University of Oxford, Inorganic Chemistry Laboratory, South Parks Road, Oxford 0X1 3QR, United Kingdom;

Department of Chemistry, University of Oxford, Inorganic Chemistry Laboratory, South Parks Road, Oxford 0X1 3QR, United Kingdom;

Department of Chemistry, University of Oxford, Inorganic Chemistry Laboratory, South Parks Road, Oxford 0X1 3QR, United Kingdom;

Department of Chemistry, University of Oxford, Inorganic Chemistry Laboratory, South Parks Road, Oxford 0X1 3QR, United Kingdom;

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正文语种 eng
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thermal expansion; thermomechanical effects; disordered solids; order-disorder transformations; statistical mechanics of model systems; dielectric, piezoelectric, ferroelectric, and antiferroelectricrnmaterials;

机译：热膨胀;热力学效应;无序固体有序-无序转换;模型系统的统计力学;电介质;压电;铁电和反铁电材料;

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1. Electronic structure, bonding and phonon modes in the negative thermal expansion materials of Cd(CN)(2) and Zn(CN)(2) [J] . Ding P, Liang EJ, Jia Y, Journal of Physics. Condensed Matter . 2008,第27期

机译：Cd（CN）（2）和Zn（CN）（2）负热膨胀材料的电子结构，键和声子模
2. Lattice dynamics and negative thermal expansion in the framework compound ZnNi(CN)_4 with two-dimensional and three-dimensional local environments [J] . DAmbrumenil Stella, Zbiri Mohamed, Chippindale Ann M., Physical review. B, Condensed Matter And Materals Physics . 2019,第2期

机译：具有二维和三维局部环境的骨架化合物ZnNi（CN）_4的晶格动力学和负热膨胀
3. Phonon dynamics in the layered negative thermal expansion compounds Cu_xNi_(2-x)(CN)_4 [J] . DAmbrumeni Stella, Zbiri Mohamed, Chippindale Ann M., Physical review . 2019,第9期

机译：分层负热膨胀化合物中的声子动力学Cu_xni_（2-x）（CN）_4
4. Negative Thermal Expansion Materials: Thermal Stress and Implications for Composite Materials [C] . Michael. B. Jakubinek, Catherine A. Whitman, Maty Anne White 22nd Canadian congress of applied mechanics 2009 (CANCAM 2009) . 2009

机译：负热膨胀材料：热应力及其对复合材料的影响
5. High pressure studies of negative thermal expansion materials and nanocrystalline materials. [D] . Uswatte Liyanage, Chamadari Hemamala. 2007

机译：负热膨胀材料和纳米晶体材料的高压研究。
6. Progress of Research in Negative Thermal Expansion Materials: Paradigm Shift in the Control of Thermal Expansion [O] . Koshi Takenaka 2018

机译：负热膨胀材料的研究进展：热膨胀控制中的范式转变
7. Charge-ice dynamics in the negative thermal expansion material Cd(CN)$_2$ [O] . Fairbank, VE, Thompson, AL, Cooper, RI, 2012

机译：负热膨胀材料中的电荷冰动力学镉（CN）$ _ 2 $

Charge-ice dynamics in the negative thermal expansion material Cd(CN)_2

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