Structure stabilization effect of vacancies and entropy in hexagonal WN.
作者信息
Han Yingna, Xing Wandong, Yu Rong, Meng Fanyan
机构信息
Department of Physics, Beijing Engineering Research Center of Detection and Application for Weak Magnetic Field, University of Science and Technology Beijing, Beijing 100083, People's Republic of China.
State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou 350002, People's Republic of China.
出版信息
Acta Crystallogr B Struct Sci Cryst Eng Mater. 2022 Aug 1;78(Pt 4):678-684. doi: 10.1107/S2052520622006096. Epub 2022 Jul 16.
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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