Amorphous BC5 from first principles calculations
Source abstract
Abstract
© 2022 Elsevier B.V.A boron-substituted amorphous graphite (BC5) network is generated using a first principles molecular dynamics simulation and its atomic structure and electrical and mechanical properties are discussed in details. The network has a layered structure with primarily hexagonal (six membered) rings and its average coordination is about 3.0. The material is a solid solution having a minor amount of B-B homopolar bonds. It is structurally different from the BC5 crystal or monolayers proposed in the literature. The model is a semimetal material based on a generalized gradient approximation with the Hubbard correction (GGA+U) calculation. When its mechanical properties are concerned, they are comparable with those of graphite or amorphous graphite.
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Research context
OpenAlex topics: Boron and Carbon Nanomaterials Research · Graphene research and applications · Advanced ceramic materials synthesis
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References (37)
Show source-provided references
1. Direct synthesis of bulk boron-doped graphitic carbon10.1021/acs.chemmater.7b00376 ↗
2. Solid solution of boron in graphite10.1111/j.1151-2916.1967.tb15064.x ↗
3. Studies on X-ray diffraction and Raman spectra of B-doped natural graphite10.1016/0008-6223(89)90132-2 ↗
4. Synthesis and characterization of boron-substituted carbons10.1016/S0008-6223(99)00279-1 ↗
5. Boron-doped carbon powders formed at 1000 C and one atmosphere10.1016/j.carbon.2008.07.022 ↗
6. Enhanced electrochemical expansion of graphite for in situ electrochemical functionalization
7. Billups, Birch reduction of graphite. Edge and interior functionalization by hydrogen10.1021/ja3073116 ↗
8. Recent developments in edge-selective functionalization of surface of graphite and derivatives–a review10.1080/1539445X.2019.1600549 ↗
9. Anode performance of a Li ion battery based on graphitized and B-doped milled mesophase pitch- based carbon fibers10.1016/S0008-6223(98)00222-X ↗
10. Scanning tunneling microscope study of boron-doped highly oriented pyrolytic graphite10.1063/1.1409581 ↗
11. Ultimate metastable solubility of boron in diamond: synthesis of superhard diamondlike BC510.1103/PhysRevLett.102.015506 ↗
12. Superhard and superconducting structures of BC 510.1063/1.3452374 ↗
13. Preparation and characterization of B x C 1− x thin films with the graphite structure10.1103/PhysRevB.46.1697 ↗
14. Boronated carbons: structural characterization and low temperature physical properties of disordered solids10.1039/a703625f ↗
15. Ab initio calculation of structural properties of C3B and C5B compounds10.1103/PhysRevB.55.8 ↗
16. First-principles studies of structural and electronic properties of hexagonal BC510.1103/PhysRevB.73.214116 ↗
17. Predicting two-dimensional boron–carbon compounds by the global optimization method10.1021/ja2072753 ↗
18. Metal–insulator transition in boron-doped amorphous carbon films10.1080/14786430600993323 ↗
19. The SIESTA method for ab initio order-N materials simulation10.1088/0953-8984/14/11/302 ↗
20. Efficient pseudopotentials for plane-wave calculations10.1103/PhysRevB.43.1993 ↗
21. Density-functional exchange-energy approximation with correct asymptotic behavior10.1103/PhysRevA.38.3098 ↗
22. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density10.1103/PhysRevB.37.785 ↗
23. First-principles calculations of stability of graphene-like BC3 monolayer and its high-performance potassium storage10.1016/j.cclet.2020.07.016 ↗
24. ISAACS–interactive structure analysis of amorphous and crystalline systems10.1107/S0021889809051929 ↗
25. VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data10.1107/S0021889811038970 ↗
26. Amorphous carbon at low densities: an ab initio study10.1016/j.carbon.2017.01.031 ↗
27. High pressure effect on structural ND electrical properties of glassy carbon10.1063/1.1539914 ↗
28. Indentation-induced contact deformation and damage of glasslike carbon
29. The indendation characterisation of the mechanical properties of various carbon materials: glassy carbon, coke and pyrolytic Graphite10.1016/S0008-6223(96)00071-1 ↗
30. The study of mechanical properties of a-C: H films by Brillouin scattering and ultralow load indentation10.1063/1.343833 ↗
31. The microindentation hardness behaviour of carbon filaments, glassy carbons, and pyrolytic graphites10.1016/0008-6223(75)90235-3 ↗
32. Graphite under pressure: equation of state and first-order Raman modes10.1103/PhysRevB.39.12598 ↗
33. Elastic properties of isotropic graphite10.1080/14786436808223035 ↗
34. Design of a class of new sp2–sp3 carbons constructed by graphite and diamond building blocks10.1088/0256-307X/38/2/028102 ↗
35. Computational alchemy: the search for new superhard materials10.1557/S0883769400031420 ↗
36. Microscopic theory of hardness and design of novel superhard crystals10.1016/j.ijrmhm.2012.02.021 ↗
37. Mechanical and electronic properties of B12-based ternary crystals of orthorhombic phase10.1088/0953-8984/22/31/315503 ↗