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Title: Superhard BC 3 in cubic diamond structure

Abstract

We solve the crystal structure of recently synthesized cubic BC3 using an unbiased swarm structure search, which identifies a highly symmetric BC3 phase in the cubic diamond structure (d–BC3) that contains a distinct B-B bonding network along the body diagonals of a large 64-atom unit cell. Simulated x-ray diffraction and Raman peaks of d–BC3 are in excellent agreement with experimental data. Calculated stress-strain relations of d–BC3 demonstrate its intrinsic superhard nature and reveal intriguing sequential bond-breaking modes that produce superior ductility and extended elasticity, which are unique among superhard solids. Here, the present results establish the first boron carbide in the cubic diamond structure with remarkable properties, and these new findings also provide insights for exploring other covalent solids with complex bonding configurations.

Authors:
 [1];  [2];  [2];  [2];  [2];  [2];  [3];  [2]
  1. Jilin Univ., Changchun (China); Beihua Univ., Jilin (China)
  2. Jilin Univ., Changchun (China)
  3. Univ. of Nevada, Las Vegas, NV (United States)
Publication Date:
Research Org.:
Univ. of Nevada, Las Vegas, NV (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1332439
Grant/Contract Number:  
NA0001982
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review Letters
Additional Journal Information:
Journal Volume: 114; Journal Issue: 1; Journal ID: ISSN 0031-9007
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Zhang, Miao, Liu, Hanyu, Li, Quan, Gao, Bo, Wang, Yanchao, Li, Hongdong, Chen, Changfeng, and Ma, Yanming. Superhard BC3 in cubic diamond structure. United States: N. p., 2015. Web. doi:10.1103/PhysRevLett.114.015502.
Zhang, Miao, Liu, Hanyu, Li, Quan, Gao, Bo, Wang, Yanchao, Li, Hongdong, Chen, Changfeng, & Ma, Yanming. Superhard BC3 in cubic diamond structure. United States. doi:https://doi.org/10.1103/PhysRevLett.114.015502
Zhang, Miao, Liu, Hanyu, Li, Quan, Gao, Bo, Wang, Yanchao, Li, Hongdong, Chen, Changfeng, and Ma, Yanming. Tue . "Superhard BC3 in cubic diamond structure". United States. doi:https://doi.org/10.1103/PhysRevLett.114.015502. https://www.osti.gov/servlets/purl/1332439.
@article{osti_1332439,
title = {Superhard BC3 in cubic diamond structure},
author = {Zhang, Miao and Liu, Hanyu and Li, Quan and Gao, Bo and Wang, Yanchao and Li, Hongdong and Chen, Changfeng and Ma, Yanming},
abstractNote = {We solve the crystal structure of recently synthesized cubic BC3 using an unbiased swarm structure search, which identifies a highly symmetric BC3 phase in the cubic diamond structure (d–BC3) that contains a distinct B-B bonding network along the body diagonals of a large 64-atom unit cell. Simulated x-ray diffraction and Raman peaks of d–BC3 are in excellent agreement with experimental data. Calculated stress-strain relations of d–BC3 demonstrate its intrinsic superhard nature and reveal intriguing sequential bond-breaking modes that produce superior ductility and extended elasticity, which are unique among superhard solids. Here, the present results establish the first boron carbide in the cubic diamond structure with remarkable properties, and these new findings also provide insights for exploring other covalent solids with complex bonding configurations.},
doi = {10.1103/PhysRevLett.114.015502},
journal = {Physical Review Letters},
number = 1,
volume = 114,
place = {United States},
year = {2015},
month = {1}
}

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Cited by: 57 works
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