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author:

Han, Yingna (Han, Yingna.) [1] | Xing, Wandong (Xing, Wandong.) [2] (Scholars:邢万东) | Yu, Rong (Yu, Rong.) [3] | Meng, Fanyan (Meng, Fanyan.) [4]

Indexed by:

EI Scopus SCIE

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 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.

Keyword:

configuration entropy crystal structure first principles phase stability point defect

Community:

  • [ 1 ] [Han, Yingna]Univ Sci & Technol Beijing, Beijing Engn Res Ctr Detect & Applicat Weak Magne, Dept Phys, Beijing 100083, Peoples R China
  • [ 2 ] [Meng, Fanyan]Univ Sci & Technol Beijing, Beijing Engn Res Ctr Detect & Applicat Weak Magne, Dept Phys, Beijing 100083, Peoples R China
  • [ 3 ] [Xing, Wandong]Fuzhou Univ, Coll Chem, State Key Lab Photocatalysis Energy & Environm, Fuzhou 350002, Peoples R China
  • [ 4 ] [Yu, Rong]Tsinghua Univ, Sch Mat Sci & Engn, Key Lab Adv Mat, Minist Educ China, Beijing 100084, Peoples R China

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Source :

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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