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Research Article | Open Access

Composition-dependent structural characteristics and mechanical properties of amorphous SiBCN ceramics by ab-initio calculations

Yuchen Liua,b, Yu Zhoua, Dechang Jiaa( ), Zhihua Yanga, Wenjiu Duanc( ), Daxin Lia, Shuzhou Lid, Ralf Riedele, Bin Liub( )
Institute for Advanced Ceramics, School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001, China
School of Materials Science and Engineering, Shanghai University, Shanghai 200444, China
Tsinghua Shenzhen International Graduate School, Tsinghua University, Shenzhen 518055, China
School of Materials Science and Engineering, Nanyang Technological University, Singapore 639798, Singapore
Institut für Materialwissenschaft, Technische Universität Darmstadt, Darmstadt D-64287, Germany
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Graphical Abstract

Abstract

The atomic structural features and the mechanical properties of amorphous silicoboron carbonitride ceramics with 13 different compositions in the Si–BN–C phase diagram are investigated employing ab-initio calculations. Both chemical bonds and local structures within the amorphous network relate to the elemental composition. The distribution of nine types of chemical bonds is composition-dependent, where the B–C, Si–N, Si–C, and B–N bonds hold a large proportion for all compositions. Si prefers to be tetrahedrally coordinated, while B and N prefer sp2-like trigonal coordination. In the case of C, the tetrahedral coordination is predominant at relatively low C contents, while the trigonal coordination is found to be the main feature with the increasing C content. Such local structural characteristics greatly influence the mechanical properties of SiBCN ceramics. Among the studied amorphous ceramics, SiB2C3N2 and SiB3C2N3 with low Si contents and moderate C and/or BN contents have high elastic moduli, high tensile/shear strengths, and good debonding capability. The increment of Si, C, and BN contents on this basis results in the decrease of mechanical properties. The increasing Si content leads to the increment of Si-contained bonds that reduce the bond strength of SiBCN ceramics, while the latter two cases are attributed to the raise of sp2-like trigonal configuration of C and BN. These discoveries are expected to guide the composition-tailored optimization of SiBCN ceramics.

Keywords

ultra-high-temperature ceramicsdensity functional theory (DFT)amorphous structuremechanical properties

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References

[1]
Fahrenholtz WG. A historical perspective on research related to ultra-high temperature ceramics. In: Ultra-High Temperature Ceramics: Materials for Extreme Environment Applications. Fahrenholtz WG, Wuchina EJ, Lee WE, Eds. Hoboken, USA: John Wiley & Sons, Ltd., 2014: 6–32.
Crossref
[2]
Guo CY, Wang EH, Fang Z, et al. New design concept for stable α-silicon nitride based on the initial oxidation evolution at the atomic and molecular levels. J Mater Sci Technol 2022, 122: 156–164.
Crossref Google Scholar
[3]
Riedel R, Kienzle A, Dressler W, et al. A silicoboron carbonitride ceramic stable to 2,000 ℃. Nature 1996, 382: 796–798.
Crossref Google Scholar
[4]
Jia DC, Liang B, Yang ZH, et al. Metastable Si–B–C–N ceramics and their matrix composites developed by inorganic route based on mechanical alloying: Fabrication, microstructures, properties and their relevant basic scientific issues. Prog Mater Sci 2018, 98: 1–67.
Crossref Google Scholar
[5]
Viard A, Fonblanc D, Lopez-Ferber D, et al. Polymer derived Si–B–C–N ceramics: 30 years of research. Adv Eng Mater 2018, 20: 1800360.
Crossref Google Scholar
[6]
Paul A, Binner J, Vaidhyanathan B. UHTC composites for hypersonic applications. In: Ultra-High Temperature Ceramics: Materials for Extreme Environment Applications. Fahrenholtz WG, Wuchina EJ, Lee WE, Eds. Hoboken, USA: John Wiley & Sons, Ltd., 2014: 144–166.
Crossref
[7]
Wang BZ, Li DX, Yang ZH, et al. Microstructural evolution and mechanical properties of in situ nano Ta4HfC5 reinforced SiBCN composite ceramics. J Adv Ceram 2020, 9: 739–748.
Crossref Google Scholar
[8]
Guan JY, Li DX, Yang ZH, et al. Ta(B,C,N) and (Ta,Mi)(B,C,N) (Mi = Nb, W) ceramics by high-energy ball milling: Processing and solution mechanisms. J Am Ceram Soc 2023, 106: 699–708.
Crossref Google Scholar
[9]
Petrman V, Houska J, Kos S, et al. Effect of nitrogen content on electronic structure and properties of SiBCN materials. Acta Mater 2011, 59: 2341–2349.
Crossref Google Scholar
[10]
Chen PG, Li W, Li XC, et al. Effect of boron content on the microstructure and electromagnetic properties of SiBCN ceramics. Ceram Int 2022, 48: 3037–3050.
Crossref Google Scholar
[11]
Matas M, Prochazka M, Vlcek J, et al. Dependence of characteristics of Hf(M)SiBCN (M = Y, Ho, Ta, Mo) thin films on the M choice: Ab-initio and experimental study. Acta Mater 2021, 206: 116628.
Crossref Google Scholar
[12]
Ren ZK, Mujib SB, Singh G. High-temperature properties and applications of Si-based polymer-derived ceramics: A review. Materials 2021, 14: 614.
Crossref Google Scholar
[13]
Li DX, Yang ZH, Jia DC, et al. High-temperature oxidation resistance of dense amorphous boron-rich SiBCN monoliths. Corros Sci 2019, 157: 312–323.
Crossref Google Scholar
[14]
Song CK, Ye F, Liu YS, et al. Microstructure and dielectric property evolution of self-healing PDC–SiBCN in static air. J Alloys Compd 2019, 811: 151584.
Crossref Google Scholar
[15]
Rao LX, Liu H, Hu TS, et al. Relationship between bonding characteristic and thermal property of amorphous carbon structure: Ab initio molecular dynamics study. Diam Relat Mater 2021, 111: 108211.
Crossref Google Scholar
[16]
Deringer VL, Bernstein N, Bartók AP, et al. Realistic atomistic structure of amorphous silicon from machine-learning-driven molecular dynamics. J Phys Chem Lett 2018, 9: 2879–2885.
Crossref Google Scholar
[17]
Lobzenko I, Shiihara Y, Iwashita T, et al. Shear softening in a metallic glass: First-principles local-stress analysis. Phys Rev Lett 2020, 124: 085503.
Crossref Google Scholar
[18]
Cui L, Wang QQ, Xu B, et al. Prediction of novel SiCN compounds: First-principles calculations. J Phys Chem C 2013, 117: 21943–21948.
Crossref Google Scholar
[19]
Zhang SY, Liu M, Luo YX, et al. Theoretical prediction on structure evolution and optimal properties of silicon modified hexagonal boron nitride as interphase in SiCf/SiC composite. J Eur Ceram Soc 2022, 42: 5323–5333.
Crossref Google Scholar
[20]
Liu YC, Zhou Y, Jia DC, et al. Unveiling structural features and mechanical properties of amorphous Si2BC3N by density functional theory. J Mater Sci Technol 2023, 139: 103–112.
Crossref Google Scholar
[21]
Tavakoli AH, Golczewski JA, Bill J, et al. Effect of boron on the thermodynamic stability of amorphous polymer-derived Si–(B–)C–N ceramics. Acta Mater 2012, 60: 4514–4522.
Crossref Google Scholar
[22]
Liao NB, Xue W, Zhou HM, et al. Numerical investigation into the nanostructure and mechanical properties of amorphous SiBCN ceramics. RSC Adv 2013, 3: 14458–14465.
Crossref Google Scholar
[23]
Yang ZH, Jia DC, Duan XM, et al. Effect of Si/C ratio and their content on the microstructure and properties of Si–B–C–N Ceramics prepared by spark plasma sintering techniques. Mater Sci Eng A 2011, 528: 1944–1948.
Crossref Google Scholar
[24]
Li DX, Yang ZH, Jia DC, et al. Role of boron addition on phase composition, microstructural evolution and mechanical properties of nanocrystalline SiBCN monoliths. J Eur Ceram Soc 2018, 38: 1179–1189.
Crossref Google Scholar
[25]
Kresse G, Furthmüller J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B 1996, 54: 11169–11186.
Crossref Google Scholar
[26]
Kresse G, Joubert D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys Rev B 1999, 59: 1758–1775.
Crossref Google Scholar
[27]
Perdew JP, Ruzsinszky A, Csonka GI, et al. Restoring the density-gradient expansion for exchange in solids and surfaces. Phys Rev Lett 2008, 100: 136406.
Crossref Google Scholar
[28]
Monkhorst HJ, Pack JD. Special points for Brillouin-zone integrations. Phys Rev B 1976, 13: 5188–5192.
Crossref Google Scholar
[29]
Zhang PF, Jia DC, Yang ZH, et al. Microstructural features and properties of the nano-crystalline SiC/BN(C) composite ceramic prepared from the mechanically alloyed SiBCN powder. J Alloys Compd 2012, 537: 346–356.
Crossref Google Scholar
[30]
Marks NA. Evidence for subpicosecond thermal spikes in the formation of tetrahedral amorphous carbon. Phys Rev B 1997, 56: 2441–2446.
Crossref Google Scholar
[31]
Houska J, Kos S. Ab initio modeling of complex amorphous transition-metal-based ceramics. J Phys Condens Matter 2011, 23: 025502.
Crossref Google Scholar
[32]
Green DJ. An Introduction to the Mechanical Properties of Ceramics. Cambridge, UK: Cambridge University Press, 1998.
[33]
Liu B, Liu YC, Zhu CH, et al. Advances on strategies for searching for next generation thermal barrier coating materials. J Mater Sci Technol 2019, 35: 833–851.
Crossref Google Scholar
[34]
Voigt W. Lehrbuch der Kristallphysik. Leipzig, Germany: Teubner, 1928. (in German)
[35]
Reuss A. Berechnung der fließgrenze von mischkristallen auf grund der plastizitätsbedingung für einkristalle. J Appl Math Mech 1929, 9: 49–58. (in German)
Crossref Google Scholar
[36]
Hill R. The elastic behaviour of a crystalline aggregate. Proc Phys Soc A 1952, 65: 349–354.
Crossref Google Scholar
[37]
Zhang YH, Liu B, Wang JM, et al. Theoretical investigations of the effects of ordered carbon vacancies in ZrC1−x on phase stability and thermo-mechanical properties. Acta Mater 2016, 111: 232–241.
Crossref Google Scholar
[38]
Chen XQ, Niu HY, Li DZ, et al. Modeling hardness of polycrystalline materials and bulk metallic glasses. Intermetallics 2011, 19: 1275–1281.
Crossref Google Scholar
[39]
Meidanshahi RV, Bowden S, Goodnick SM. Electronic structure and localized states in amorphous Si and hydrogenated amorphous Si. Phys Chem Chem Phys 2019, 21: 13248–13257.
Crossref Google Scholar
[40]
Pollock CJ, Grubel K, Holland PL, et al. Experimentally quantifying small-molecule bond activation using valence-to-core X-ray emission spectroscopy. J Am Chem Soc 2013, 135: 11803–11808.
Crossref Google Scholar
[41]
Houška J, Čapek J, Vlček J, et al. Bonding statistics and electronic structure of novel Si–B–C–N materials: Ab initio calculations and experimental verification. J Vac Sci Technol A 2007, 25: 1411–1416.
Crossref Google Scholar
[42]
Többens DM, Stüßer N, Knorr K, et al. E9: The new high-resolution neutron powder diffractometer at the Berlin neutron scattering center. Mater Sci Forum 2001, 378–381: 288–293.
Crossref Google Scholar
[43]
Durandurdu M. Amorphous silicon hexaboride at high pressure. Philos Mag 2020, 100: 1818–1833.
Crossref Google Scholar
[44]
Su W, Li YY, Nie C, et al. First principles study of the C/Si ratio effect on the ideal shear strength of β-SiC. Mater Res Express 2016, 3: 075503.
Crossref Google Scholar
[45]
Boulay DD, Ishizawa N, Atake T, et al. Synchrotron X-ray and ab initio studies of beta-Si3N4. Acta Crystallogr B 2004, 60: 388–405.
Crossref Google Scholar
[46]
Data retrieved from the Materials Project for B4C (mp-696746) from database version v2022.10.28. Available at https://doi.org/10.17188/1285041.
[47]
Xu YN, Ching WY. Electronic, optical, and structural properties of some wurtzite crystals. Phys Rev B 1993, 48: 4335–4351.
Crossref Google Scholar
[48]
Fayos J. Possible 3D carbon structures as progressive intermediates in graphite to diamond phase transition. J Solid State Chem 1999, 148: 278–285.
Crossref Google Scholar
[49]
Data retrieved from the Materials Project for C3N4 (mp-570572) from database version v2022.10.28. Available at https://doi.org/10.17188/1275794.
[50]
Data retrieved from the Materials Project for B (mp-160) from database version v2022.10.28. Available at https://doi.org/10.17188/1191505.
[51]
Bai YL, Qi XX, Duff A, et al. Density functional theory insights into ternary layered boride MoAlB. Acta Mater 2017, 132: 69–81.
Crossref Google Scholar
[52]
Duan XJ, Fang Z, Yang T, et al. Maximizing the mechanical performance of Ti3AlC2-based MAX phases with aid of machine learning. J Adv Ceram 2022, 11: 1307–1318.
Crossref Google Scholar
[53]
Henkelman G, Arnaldsson A, Jónsson H. A fast and robust algorithm for Bader decomposition of charge density. Comput Mater Sci 2006, 36: 354–360.
Crossref Google Scholar
[54]
Duong TT, Iitaka T, Hung PK, et al. The first peak splitting of the GeGe pair RDF in the correlation to network structure of GeO2 under compression. J Non Cryst Solids 2017, 459: 103–110.
Crossref Google Scholar
[55]
Dasmahapatra A, Meletis E, Kroll P. First principles modeling and simulation of Zr–Si–B–C–N ceramics: Developing hard and oxidation resistant coatings. Acta Mater 2017, 125: 246–254.
Crossref Google Scholar
[56]
Stoffel RP, Wessel C, Lumey MW, et al. Ab initio thermochemistry of solid-state materials. Angew Chem Int Ed 2010, 49: 5242–5266.
Crossref Google Scholar
[57]
Liang B, Yang ZH, Rao JC, et al. Highly dense amorphous Si2BC3N monoliths with excellent mechanical properties prepared by high pressure sintering. J Am Ceram Soc 2015, 98: 3782–3787.
Crossref Google Scholar
[58]
Zhang PF, Jia DC, Yang ZH, et al. Crystallization and microstructural evolution process from the mechanically alloyed amorphous SiBCN powder to the hot-pressed nano SiC/BN(C) ceramic. J Mater Sci 2012, 47: 7291–7304.
Crossref Google Scholar
[59]
Jäschke T, Jansen M. Improved durability of Si/B/N/C random inorganic networks. J Eur Ceram Soc 2005, 25: 211–220.
Crossref Google Scholar
[60]
Bechelany MC, Salameh C, Viard A, et al. Preparation of polymer-derived Si–B–C–N monoliths by spark plasma sintering technique. J Eur Ceram Soc 2015, 35: 1361–1374.
Crossref Google Scholar
[61]
Marks NA, McKenzie DR, Pailthorpe BA, et al. Ab initio simulations of tetrahedral amorphous carbon. Phys Rev B 1996, 54: 9703–9714.
Crossref Google Scholar
[62]
Qiao JC, Wang Q, Pelletier JM, et al. Structural heterogeneities and mechanical behavior of amorphous alloys. Prog Mater Sci 2019, 104: 250–329.
Crossref Google Scholar
[63]
Bai YL, Qi XX, He XD, et al. Phase stability and weak metallic bonding within ternary-layered borides CrAlB, Cr2AlB2, Cr3AlB4, and Cr4AlB6. J Am Ceram Soc 2019, 102: 3715–3727.
Crossref Google Scholar
[64]
Jaiswal PK, Procaccia I, Rainone C, et al. Mechanical yield in amorphous solids: A first-order phase transition. Phys Rev Lett 2016, 116: 085501.
Crossref Google Scholar
[65]
Jhi SH, Louie SG, Cohen ML, et al. Mechanical instability and ideal shear strength of transition metal carbides and nitrides. Phys Rev Lett 2001, 87: 075503.
Crossref Google Scholar
[66]
Wang YC, Ding J, Fan Z, et al. Tension–compression asymmetry in amorphous silicon. Nat Mater 2021, 20: 1371–1377.
Crossref Google Scholar
[67]
Cao YX, Li JD, Kou BQ, et al. Structural and topological nature of plasticity in sheared granular materials. Nat Commun 2018, 9: 2911.
Crossref Google Scholar
[68]
Wang JY, Zhou YC, Lin ZJ. Mechanical properties and atomistic deformation mechanism of γ-Y2Si2O7 from first-principles investigations. Acta Mater 2007, 55: 6019–6026.
Crossref Google Scholar
[69]
Li WX, Wang T. Elasticity, stability, and ideal strength of β-SiC in plane-wave-based ab initio calculations. Phys Rev B 1999, 59: 3993–4001.
Crossref Google Scholar
[70]
Li YY, Xiao W. First principles study of the C/Si ratio effect on the ideal tensile strength of β-SiC. Comput Mater Sci 2015, 110: 215–220.
Crossref Google Scholar
[71]
Ogata S, Hirosaki N, Kocer C, et al. An ab initio study of the ideal tensile and shear strength of single-crystal β-Si3N4. J Mater Res 2003, 18: 1168–1172.
Crossref Google Scholar
[72]
Wang JY, Yang ZH, Duan XM, et al. Microstructure and mechanical properties of SiCf/SiBCN ceramic matrix composites. J Adv Ceram 2015, 4: 31–38.
Crossref Google Scholar
[73]
Song CK, Liu YS, Ye F, et al. Enhanced mechanical property and tunable dielectric property of SiCf/SiC–SiBCN composites by CVI combined with PIP. J Adv Ceram 2021, 10: 758–767.
Crossref Google Scholar
[74]
Cook J, Gordon JE, Evans CC, et al. A mechanism for the control of crack propagation in all-brittle systems. P Roy Soc A-Math Phy 1964, 282: 508–520.
Crossref Google Scholar
[75]
Pompidou S, Lamon J. Analysis of crack deviation in ceramic matrix composites and multilayers based on the Cook and Gordon mechanism. Compos Sci Technol 2007, 67: 2052–2060.
Crossref Google Scholar
[76]
Ding Q, Ni DW, Ni N, et al. Thermal damage and microstructure evolution mechanisms of Cf/SiBCN composites during plasma ablation. Corros Sci 2020, 169: 108621.
Crossref Google Scholar
[77]
Luan XG, Xu XM, Wang L, et al. Long-term oxidation behavior of C/SiC–SiBCN composites in wet oxygen environment. J Eur Ceram Soc 2021, 41: 1132–1141.
Crossref Google Scholar
[78]
Buet E, Sauder C, Sornin D, et al. Influence of surface fibre properties and textural organization of a pyrocarbon interphase on the interfacial shear stress of SiC/SiC minicomposites reinforced with Hi-Nicalon S and Tyranno SA3 fibres. J Eur Ceram Soc 2014, 34: 179–188.
Crossref Google Scholar
[79]
Ding Q, Ni DW, Wang Z, et al. Mechanical properties and microstructure evolution of 3D Cf/SiBCN composites at elevated temperatures. J Am Ceram Soc 2018, 101: 4699–4707.
Crossref Google Scholar
[80]
Xin QF. Durability and reliability in diesel engine system design. In: Diesel Engine System Design. Xin QF, Ed. Amsterdam, the Netherlands: Woodhead Publishing, 2013: 113–202.
Crossref
[81]
Aksel C, Warren PD. Thermal shock parameters [R, R''' and R''''] of magnesia–spinel composites. J Eur Ceram Soc 2003, 23: 301–308.
Crossref Google Scholar
Journal of Advanced Ceramics
Volume 12 Issue 5,
May 2023
Pages 984-1000
DOI: 10.26599/JAC.2023.9220733
Cite this article:
Liu Y, Zhou Y, Jia D, et al. Composition-dependent structural characteristics and mechanical properties of amorphous SiBCN ceramics by ab-initio calculations. Journal of Advanced Ceramics, 2023, 12(5): 984-1000. https://doi.org/10.26599/JAC.2023.9220733

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Received: 03 December 2022
Revised: 01 February 2023
Accepted: 20 February 2023
Published: 04 May 2023
© The Author(s) 2023.

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