空位和熵对六方WN结构的稳定作用。

IF 1.3 3区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Acta crystallographica Section B, Structural science, crystal engineering and materials Pub Date : 2022-08-01 Epub Date: 2022-07-16 DOI:10.1107/S2052520622006096

Yingna Han, Wandong Xing, Rong Yu, Fanyan Meng

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引用次数: 0

摘要

结合扫描透射电镜和第一性原理计算，研究了六方单氮化钨(WN)的结构稳定性。结果表明，空缺率为6 ~ 8 at%的wc型WN比先前提出的mnp型和nias型结构更稳定。由于wc型WN的振动熵较大，因此在高温下稳定wc型结构所需的空位浓度较低。结果表明空位、构型熵和振动熵对高温合成化合物结构稳定性的重要性。

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Structure stabilization effect of vacancies and entropy in hexagonal WN.

The structural stability of hexagonal tungsten mononitride (WN) has been studied combining scanning transmission electron microscopy and first-principles calculations. The results show that the WC-type WN with vacancies of 6∼8 at% is more stable than the previously proposed MnP-type and NiAs-type structures. Due to the larger vibrational entropy of the WC-type WN, the vacancy concentration required to stabilize the WC-type structure is lower at high temperatures. The results demonstrate the importance of vacancies and configurational and vibrational entropies in the structural stability of compounds synthesized at high temperatures.

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来源期刊

Acta crystallographica Section B, Structural science, crystal engineering and materials CHEMISTRY, MULTIDISCIPLINARYCRYSTALLOGRAPH-CRYSTALLOGRAPHY

CiteScore

3.60

自引率

5.30%

发文量

期刊介绍： Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials publishes scientific articles related to the structural science of compounds and materials in the widest sense. Knowledge of the arrangements of atoms, including their temporal variations and dependencies on temperature and pressure, is often the key to understanding physical and chemical phenomena and is crucial for the design of new materials and supramolecular devices. Acta Crystallographica B is the forum for the publication of such contributions. Scientific developments based on experimental studies as well as those based on theoretical approaches, including crystal-structure prediction, structure-property relations and the use of databases of crystal structures, are published.