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

author：

Han, Y. (Han, Y..) ^[1] | Xing, W. (Xing, W..) ^[2] | Yu, R. (Yu, R..) ^[3] | Meng, F. (Meng, F..) ^[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：

configuration entropy crystal structure first principles phase stability point defect

Community：

[ 1 ] [Han, Y.]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, W.]State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou, 350002, China
[ 3 ] [Yu, R.]Key Laboratory of Advanced Materials of Ministry of Education of China, School of Materials Science and Engineering, Tsinghua University, Beijing, 100084, China
[ 4 ] [Meng, F.]Department of Physics, Beijing Engineering Research Center of Detection and Application for Weak Magnetic Field, University of Science and Technology Beijing, Beijing, 100083, China

Reprint 's Address：

[Meng, F.]Department of Physics, China

Email：

meng7707@sas.ustb.edu.cn

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Related Keywords：

Structure stabilization effect of vacancies and entropy in hexagonal WN
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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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30 Days PV： 1

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