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Title: Superhard BC 3 in cubic diamond structure

Journal Article · · Physical Review Letters
 [1];  [2];  [2];  [2];  [2];  [2];  [3];  [2]
  1. Jilin Univ., Changchun (China); Beihua Univ., Jilin (China); UNLV
  2. Jilin Univ., Changchun (China)
  3. 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.

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, Journal Name: Physical Review Letters Journal Issue: 1 Vol. 114; ISSN 0031-9007; ISSN PRLTAO
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English

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Cited By (26)

Materials discovery at high pressures journal February 2017
Predicting superhard materials via a machine learning informed evolutionary structure search journal September 2019
Ultrahard stitching of nanotwinned diamond and cubic boron nitride in C2-BN composite journal July 2016
Magnetic moment collapse induced axial alternative compressibility of Cr2TiAlC2 at 420 GPa from first principle journal September 2016
Superhard-driven search of the covalent network in the B 3 NO system journal January 2015
Design of ternary alkaline-earth metal Sn( ii ) oxides with potential good p-type conductivity journal January 2016
Phase diagram, stability and electronic properties of an Fe–P system under high pressure: a first principles study journal January 2017
Atomically thin NiB 6 monolayer: a robust Dirac material journal January 2019
Computational discovery and characterization of new B 2 O phases journal January 2019
Theoretical research on novel orthorhombic tungsten dinitride from first principles calculations journal January 2018
Theoretical investigation of the valence states in Au via the Au–F compounds under high pressure journal January 2019
Phase transition and electronic properties of skutterudite-type IrP 3 under high pressure journal January 2019
Ground-state structures, physical properties and phase diagram of carbon-rich nitride C 5 N journal August 2018
Exploration of high-pressure structural transition and electronic properties of BaFe 2 S 3 journal January 2019
Unravelling the structure and strength of the highest boride of tungsten WB 4.2 journal December 2019
First-principles study of high-pressure phase stability and superconductivity of Bi 4 I 4 journal December 2019
Unraveling the structure and bonding evolution of the newly discovered iron oxide FeO 2 journal August 2018
CoB 6 monolayer: A robust two-dimensional ferromagnet journal January 2019
Anomalous Stress Response of Ultrahard WB n Compounds journal October 2015
Rare Helium-Bearing Compound FeO 2 He Stabilized at Deep-Earth Conditions journal December 2018
Predicting copper gallium diselenide and band structure engineering through order-disordered transition journal December 2019
Computational Discovery and Characterization of New B2O Phases text January 2019
Crystal Structure and Mechanical Properties of ThBC2 journal July 2019
Detwinning Mechanism for Nanotwinned Cubic Boron Nitride with Unprecedented Strength: A First-Principles Study journal August 2019
Design of ternary alkaline-earth metal Sn(II) oxides with potential good p-type conductivity text January 2016
Predicting Superhard Materials via a Machine Learning Informed Evolutionary Structure Search preprint January 2019

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