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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 similar to 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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ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS
ISSN: 2052-5206
Year: 2022
Volume: 78
Page: 678-684
1 . 9
JCR@2022
1 . 3 0 0
JCR@2023
ESI Discipline: CHEMISTRY;
ESI HC Threshold:74
JCR Journal Grade:3
CAS Journal Grade:3
Cited Count:
WoS CC Cited Count: 0
SCOPUS Cited Count:
ESI Highly Cited Papers on the List: 0 Unfold All
WanFang Cited Count:
Chinese Cited Count:
30 Days PV: 3
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