Structure stabilization effect of vacancies and entropy in hexagonal WN - Details

author：

Han, Yingna (Han, Yingna.) ^[1] | Xing, Wandong (Xing, Wandong.) ^[2] | Yu, Rong (Yu, Rong.) ^[3] | Meng, Fanyan (Meng, Fanyan.) ^[4]

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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.　©　2022　International　Union　of　Crystallography.　All　rights　reserved.

Keyword：

Calculations Crystal structure Entropy High resolution transmission electron microscopy Nickel compounds Point defects Scanning electron microscopy Stabilization Tungsten compounds

Community：

[ 1 ] [Han, Yingna]Department of Physics, Beijing Engineering Research Center of Detection and Application for Weak Magnetic Field, University of Science and Technology Beijing, Beijing; 100083, China
[ 2 ] [Xing, Wandong]State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou; 350002, China
[ 3 ] [Yu, Rong]Key Laboratory of Advanced Materials of Ministry of Education of China, School of Materials Science and Engineering, Tsinghua University, Beijing; 100084, China
[ 4 ] [Meng, Fanyan]Department of Physics, Beijing Engineering Research Center of Detection and Application for Weak Magnetic Field, University of Science and Technology Beijing, Beijing; 100083, China

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Source ：

Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials

ISSN： 2052-5192

Year： 2022

Volume： 78

Page： 678-684

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ESI Highly Cited Papers on the List： 0 Unfold All

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