Lattice dynamics and thermomechanical properties of zirconium(IV) chloride: Evidence for low-temperature negative thermal expansion

Eunja Kim; Philippe F. Weck; Rosendo Borjas; Frederic Poineau

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Lattice dynamics and thermomechanical properties of zirconium(IV) chloride: Evidence for low-temperature negative thermal expansion

机译：锆（IV）氯化物的晶格动力学和热机械性能：低温负热膨胀的证据

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?The lattice dynamics of (ZrCl4) was investigated with DFT-D3(zero).

?ZrCl4(cr) exhibits negative thermal expansion belowT≈17?K.

?The thermal expansion and Grüneisen parameter were calculated.

?The computed isobaric molar heat capacity underestimates calorim

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< CE：简单段ID =“SP010”View =“全部”>

？（ zrcl：mtext> 4 ）用DFT-D3（零）进行研究。

？ zrcl 4 （CR）展示低于 T ≈ 17 ？k。

？计算热膨胀和Grüneisen参数。

？计算的等摩尔热容量低估卡路里米

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来源
《Chemical Physics Letters》 |2018年第2018期|共5页
作者
Eunja Kim; Philippe F. Weck; Rosendo Borjas; Frederic Poineau;
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作者单位

Department of Physics and Astronomy University of Nevada Las Vegas;

Sandia National Laboratories;

Department of Chemistry University of Nevada Las Vegas;

Department of Chemistry University of Nevada Las Vegas;

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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
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1. Lattice dynamics and thermomechanical properties of zirconium(IV) chloride: Evidence for low-temperature negative thermal expansion [J] . Eunja Kim, Philippe F. Weck, Rosendo Borjas, Chemical Physics Letters . 2018,第期

机译：锆（IV）氯化物的晶格动力学和热机械性能：低温负热膨胀的证据
2. Negative thermal expansion and associated anomalous physical properties: review of the lattice dynamics theoretical foundation [J] . Dove Martin T., Fang Hong Reports on Progress in Physics . 2016,第6期

机译：负热膨胀及相关的异常物理性质：晶格动力学理论基础的回顾
3. Heat capacity, lattice dynamics, and thermodynamic stability of the negative thermal expansion material HfMo_2O_8 [J] . Catherine A. Kennedy, Mary Anne White, Angus P. Wilkinson, Physical review. B, Condensed Matter And Materials Physics . 2007,第22期

机译：负热膨胀材料HfMo_2O_8的热容，晶格动力学和热力学稳定性
4. SYNTHESIS AND PROCESSING OF META-STABLE NEGATIVE THERMAL EXPANSION MATERIALS, ZIRCONIUM TUNGSTATE AND ZIRCONIUM PHOSPHOTUNGSTATE (ZRW_2O_8 AND ZRWP_2O_(12)) [C] . Margaret E. Gordon, Jeffery A. Greathouse, Philippe F. Weck, International High-Level Radioactive Waste Management 2019 . 2019

机译：亚稳态负热膨胀材料钨酸锆和磷酸锌锆（ZRW_2O_8和ZRWP_2O_（12））的合成与加工
5. Chiral Thermomechanical Metamaterials with Continuous Negative Thermal Expansion [D] . Saha, Debajyoti. 2019

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6. Analysis of Antichiral Thermomechanical Metamaterials with Continuous Negative Thermal Expansion Properties [O] . Debajyoti Saha, Paul Glanville, Eduard G. Karpov 2020

机译：具有连续负热膨胀特性的抗手性热机械超材料的分析
7. Thermomechanical properties of zirconium tungstate/hydrogenated nitrile butadiene rubber (HNBR) composites for low-temperature applications [O] . Akulichev, Anton G., Alcock, Ben, Tiwari, Avinash, 2017

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Lattice dynamics and thermomechanical properties of zirconium(IV) chloride: Evidence for low-temperature negative thermal expansion

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