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Correlation between Uniaxial Negative Thermal Expansion and Negative Linear Compressibility in Ag3[Co(CN)6]
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2016-12-29 00:00:00 , DOI: 10.1021/acs.jpcc.6b09944
Lei Wang 1 , Cong Wang 1 , Hubin Luo 2 , Ying Sun 1
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2016-12-29 00:00:00 , DOI: 10.1021/acs.jpcc.6b09944
Lei Wang 1 , Cong Wang 1 , Hubin Luo 2 , Ying Sun 1
Affiliation
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Density functional theory (DFT) calculations are used to investigate the correlation between the uniaxial negative thermal expansion (NTE) and negative linear compressibility (NLC) behaviors in Ag3[Co(CN)6]. First, we reproduce the uniaxial-NTE and NLC behaviors under temperature- and pressure-field. And then the temperature dependence of elasticity is studied. The abnormal nature of elastic constants C33 and C11+C12 as the function of temperature is predicted. The hardening of phonon modes (below 568.7 cm–1) with increasing temperature can be as an indicative for abnormal physical properties of Ag3[Co(CN)6]. Through analyzing the vibration mode with the strongest phonon hardening, the deformation of wine-rack motif in anisotropic framework can be identified as the mechanism that leads to the coexistence of uniaxial-NTE and NLC in Ag3[Co(CN)6]. The response of phonon group velocity along c-axis is intense and quicker than that of a-axis on heating and on compression, facilitating c-axis itself to be the carrier of abnormal uniaxial-NTE and NLC properties.
中文翻译：
Ag 3 [Co（CN）6 ]中单轴负热膨胀性与线性负压缩性的相关性
密度泛函理论（DFT）计算用于研究Ag 3 [Co（CN）6 ]中单轴负热膨胀（NTE）与负线性可压缩性（NLC）行为之间的相关性。首先，我们再现了在温度和压力场下的单轴NTE和NLC行为。然后研究了弹性的温度依赖性。预测了弹性常数C 33和C 11 + C 12随温度变化的异常性质。声子模态（低于568.7 cm –1）随温度的升高而硬化可能表明Ag 3 [Co（CN）6 ]。通过分析声子硬化最强的振动模式，可以确定酒架基元在各向异性骨架中的变形是导致Ag 3 [Co（CN）6 ]中单轴NTE和NLC共存的机制。沿声子群速度的响应Ç轴是强烈和比更快一个-轴在加热和压缩上，促进Ç -轴本身为异常单轴NTE和NLC性质的载体。
更新日期：2016-12-29
中文翻译：
Ag 3 [Co（CN）6 ]中单轴负热膨胀性与线性负压缩性的相关性
密度泛函理论（DFT）计算用于研究Ag 3 [Co（CN）6 ]中单轴负热膨胀（NTE）与负线性可压缩性（NLC）行为之间的相关性。首先，我们再现了在温度和压力场下的单轴NTE和NLC行为。然后研究了弹性的温度依赖性。预测了弹性常数C 33和C 11 + C 12随温度变化的异常性质。声子模态（低于568.7 cm –1）随温度的升高而硬化可能表明Ag 3 [Co（CN）6 ]。通过分析声子硬化最强的振动模式，可以确定酒架基元在各向异性骨架中的变形是导致Ag 3 [Co（CN）6 ]中单轴NTE和NLC共存的机制。沿声子群速度的响应Ç轴是强烈和比更快一个-轴在加热和压缩上，促进Ç -轴本身为异常单轴NTE和NLC性质的载体。
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