SiBNC体系陶瓷的材料计算研究进展
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摘要
Si BNC体系陶瓷具有优异的高温稳定性以及抗氧化性能,是硅基高性能陶瓷领域的研究热点。然而由于其具有非晶的微观结构特征,极大的限制了Si BNC体系陶瓷性能的设计、调控以及稳定化制备。近年来,第一性原理和分子动力学方法被报道用来计算研究Si BNC体系陶瓷性能与微观结构的相关性,取得大量实用的研究成果,综述了Si BNC体系陶瓷的材料计算研究进展。
SiBNC ceramics exhibit superior high-temperature stability and oxidation resistance. Recent work focus on the investigation of silicon-based high-performance ceramics. However, the performance design, modulation, and stabilized preparation of SiBNC ceramics are restricted due to the amorphous microstructure. The first principles and molecular dynamics methods are used to investigate the correlation between physical properties and microstructures of SiBNC ceramics, and obtain the corresponding results. This review represents recent development on the materials computation of SiBNC ceramics.
SiBNC ceramics exhibit superior high-temperature stability and oxidation resistance. Recent work focus on the investigation of silicon-based high-performance ceramics. However, the performance design, modulation, and stabilized preparation of SiBNC ceramics are restricted due to the amorphous microstructure. The first principles and molecular dynamics methods are used to investigate the correlation between physical properties and microstructures of SiBNC ceramics, and obtain the corresponding results. This review represents recent development on the materials computation of SiBNC ceramics.
引文
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[9]COLOMBO P,MERA G,RIEDEL R,et al.Polymer-derived ceramics:40 years of research and innovation in advanced ceramics[J].J Am Ceram Soc,2010,93(7):1805-1837.
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[15]WüLLEN L,JANSEN M.The role of carbon in the nitridic high performance ceramics in the system Si-B-N-C[J].Solid State Nucl Mag,2005,27(1-2):90-98.
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[18]GERVAIS C,BABONNEAU F,RUWISCH L,et al.Solid-state NMRinvestigations of the polymer route to SiBNC ceramics[J].Can J Chem,2003,81(11):1359-1369.
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[28]SCH?N J C,HANNEMANNA A,SETHIB G,et al.Modelling structure and properties of amorphous silicon boron nitride ceramics[J].Processing and Application of Ceramics,2011,5(2):49-61.
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[30]HANNEMANNA A,SCH?N J C,JANSEN M.Nonequilibrium dynamics in amorphous Si3B3N7[J].J Phys Chem B,2005,109:1177-11776.
[31]SONG W Y,QUAN W W,ZHOU Y,et al.Effect of thermal initiator concentration on piezoresistivity of polymer-derived amorphous silicon carbonitrides[J].Acta Phys Sin,2008,57(10):6540-6544.
[32]KROLL P,HOFFMANN R.Silion boron nitrides:hypothetical polymophs of Si3B3N7[J].Angew Chem Int Edit,1998,37(18):2527-2530.
[33]陆爱江.高温隐形材料SiBN陶瓷[J].物理学报,2013,62(21):1-5.LU Aijiang.Acta Phys Sin(in Chinese),2013,62(21):1-5.
[34]MATSUNGA K,IWAMOTO Y.Molecular dynamics study of atomic structure and diffusion behavior in amorphous silicon nitride containing boron[J].J Am Ceram Soc,2001,84(10):2213-2219.
[35]GRIEBEL M,HAMAEKERS J.Molecular dynamics simulations of boron-nitride nanotubes embedded in amorphous Si-B-N[J].Comput Mater Sci,2007,39(3):502-517.
[36]AL-GHALITH J,DASMAHAPATRA A,KROLL P,et al.Compositional and structural atomistic study of amorphous Si-B-Nnetworks of interest for high-performance coatings[J].J Phys Chem C,2016,120(42):24346-24353.
[37]KIM Y W,KIM S H,SONG I H,et al.Fabrication of open-cell,microcellular silicon carbide ceramics by carbothermal reduction[J].JAm Ceram Soc,2005,88(10):2949-2951.
[38]BHARADWAJ L,FAN Y,ZHANG L,et al.Oxidation behavior of a fully dense polymer-derived amorphous silicon carbonitride ceramic[J].J Am Ceram Soc,2004,87(3):483-486.
[39]AN L,RIEDEL R,KONETSCHNY C,et al.Newtonian viscosity of amorphous silicon carbonitride at high temperature[J].J Am Ceram Soc,1998,81(5):1349-1352.
[40]ZIMMERMANN A,BAUER A,CHRIST M,et al.High-temperature deformation of amorphous Si-C-N and Si-B-C-N ceramics derived from polymers[J].Acta Mater,2002,50:1187-1196.
[41]LIU Y,FENG Y R,GONG H Y,et al.Electromagnetic wave absorption properties of nickel-containing polymer derived SiCN ceramics[J].Ceram Int,2018,44(9):10945-10950.
[42]SHAH S R,RAJ R.Mechanical properties of a fully dense polymer derived ceramic made by a novel pressure casting process[J].Acta Mater,2002,50:4093-4103.
[43]GOLCZWSKI J A.Thermodynamic analysis of structural transformations induced by annealing of amorphous Si-C-N ceramics derived from polymer precursors[J].Int J Mater Res,2006,97(6):729-736.
[44]GREGORI G,KLEEBE H J,BREQUEL H,et al.Microstructure evolution of precursors-derived SiCN ceramics upon thermal treatment between 1000 and 1 400℃[J].J Non-Cryst Solids,2005,351(16-17):1393-1402.
[45]RIEDEL R,GREINER A,MIEHE G,et al.The first crystalline solids in the ternary Si-C-N system[J].Angew Chem Int Ed Engl,1997,36(6):603-606.
[46]WANG H,LI Q,WANG H,et al.Design of superhard ternary compounds under high pressure:SiC2N4 and Si2CN4[J].J Phys Chem C,2010,114(18):8609-8613.
[47]CHEN L C,CHEN K H,WEI S L,et al.Crystalline SiCN:a hard material rivals to cubic BN[J].Thin Solid Films,1999,355:112-116.
[48]SJ?STR?M H,HULTMAN L,SUNDGREN J E,et al.Structural and mechanical properties of carbon nitride CNx(0.2≤x≤0.35)films[J].JVac Sci Technol A,1996,14(1):56-62.
[49]KAWAMURA T.Silicon carbide crystals grown in nitrogen atmosphere[J].Mineral J,1965,(4):333-355.
[50]KROLL P,RIEDEL R,HOFFMANN R.Silylated carbodiimides in molecular and extended structures[J].Phys Rev B,1999,60(5):3126-3139.
[51]WANG C Z,WANG E G,DAI Q.First principles calculations of structural properties ofβ-Si3-nCn N4(n=0,1,2,3)[J].J Appl Phys,1998,83(4):1975-1978.
[52]BETRANHANDY E,CAPOU L,MATAR S F,et al.First principles search of hard materials within the Si-C-N ternary system[J].Solid State Sci,2004,6(4):315-323.
[53]宋久旭,杨银堂,柴常春,等.掺氮3C-SiC电子结构的第一性原理研究[J].西安电子科技大学学报,2008,35(1):87-91.SONG Jiuxu,YANG Yintang,CHAI Changchun,et al.Xi'an Dianzi Keji Daxue Xuebao(in Chinese),2008,35(1):87-91.
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