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- Title
Structure stabilization effect of vacancies and entropy in hexagonal WN.
- Authors
Han, Yingna; Xing, Wandong; Yu, Rong; Meng, Fanyan
- Abstract
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.
- Subjects
SCANNING transmission electron microscopy; ENTROPY; STRUCTURAL stability
- Publication
Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2022, Vol 78, Issue 4, p678
- ISSN
2052-5192
- Publication type
Article
- DOI
10.1107/S2052520622006096