Superhard BC3 in cubic diamond structure

Zhang, Miao; Liu, Hanyu; Li, Quan; Gao, Bo; Wang, Yanchao; Li, Hongdong; Chen, Changfeng; Ma, Yanming

doi:10.1103/PhysRevLett.114.015502

Title: Superhard ${BC}_{3}$ in cubic diamond structure

Journal Article · 06 January 2015 · Physical Review Letters

DOI: https://doi.org/10.1103/PhysRevLett.114.015502 · OSTI ID:1332439

Zhang, Miao ^[1]; Liu, Hanyu ^[2]; Li, Quan ^[2]; Gao, Bo ^[2]; Wang, Yanchao ^[2]; Li, Hongdong ^[2]; Chen, Changfeng ^[3]; Ma, Yanming ^[2]

Jilin Univ., Changchun (China); Beihua Univ., Jilin (China)
Jilin Univ., Changchun (China)
Univ. of Nevada, Las Vegas, NV (United States)

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.

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Research Organization:: Univ. of Nevada, Las Vegas, NV (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: NA0001982

OSTI ID:: 1332439

Journal Information:: Physical Review Letters, Vol. 114, Issue 1; ISSN 0031-9007

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 181 works

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