SiC中间层对金刚石涂层硬质合金刀具膜基界面结合性能的影响
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摘要
基于第一性原理分别计算了WC-Co/Graphite/Diamond、WC-Co/Si CC-Si/Diamond和WC-Co/Si CSi-C/Diamond界面模型的粘附功、断裂韧性,分析了电子结构和态密度。结果表明:Graphite/Diamond界面粘附功极小,金刚石在石墨基面上成核不良;WC-Co/Graphite界面处Co与C(Graphite)原子具有同种电荷而相斥,添加Si C中间层改变了界面处原子的电荷分配与成键方式,WC-Co/Si C界面Co与C(或Si)原子具有异种电荷而相吸,且Co-Si(Si C)键强于Co-C(Si C)键;Si C/Diamond界面C(Si C)-C(Diamond)键强于Si(Si C)-C(Diamond)键。因此,三种界面模型中各界面的粘附功Si CSi-C/Diamond>Si CC-Si/Diamond>WC-Co/Si CSi-C>WC-Co/Si CC-Si>WC-Co/Graphite>Graphite/Diamond。总之,添加Si C中间层提高了金刚石涂层硬质合金刀具膜基界面结合性能。
Based on the first-principles,the adhesion work and fracture toughness of WC-Co/Graphite/Diamond,WC-Co/Si CC-Si/Diamond and WC-Co/Si CSi-C/Diamond interface models were calculated. The electronic structures and densities of states of the models are further analyzed. The results show that the adhesion work of Graphite/Diamond interface is very small,and the nucleation of diamond on the graphite surface is poor. At the WC-Co/Graphite interface,Co and C( Graphite) atoms have the same charges and are repulsive. The addition of the Si C interlayer changes the charge distribution and bonding style of atoms at the interface. Co and C( or Si) atoms at the WC-Co/Si C interface have different charges and attract each other,and the Co-Si( Si C) bond is stronger than that of Co-C( Si C). At the Si C/Diamond interface,C( Si C)-C( Diamond) bond is stronger than that of Si( Si C)-C( Diamond).Therefore,the interface adhesion works in the three interface models are: Si CSi-C/Diamond > Si CC-Si/Diamond > WC-Co/Si CSi-C> WC-Co/Si CC-Si> WC-Co/Graphite > Graphite/Diamond. In short, the addition of Si C interlayer improves the bonding properties of film-substrate interface of the diamond coated carbide tools.
Based on the first-principles,the adhesion work and fracture toughness of WC-Co/Graphite/Diamond,WC-Co/Si CC-Si/Diamond and WC-Co/Si CSi-C/Diamond interface models were calculated. The electronic structures and densities of states of the models are further analyzed. The results show that the adhesion work of Graphite/Diamond interface is very small,and the nucleation of diamond on the graphite surface is poor. At the WC-Co/Graphite interface,Co and C( Graphite) atoms have the same charges and are repulsive. The addition of the Si C interlayer changes the charge distribution and bonding style of atoms at the interface. Co and C( or Si) atoms at the WC-Co/Si C interface have different charges and attract each other,and the Co-Si( Si C) bond is stronger than that of Co-C( Si C). At the Si C/Diamond interface,C( Si C)-C( Diamond) bond is stronger than that of Si( Si C)-C( Diamond).Therefore,the interface adhesion works in the three interface models are: Si CSi-C/Diamond > Si CC-Si/Diamond > WC-Co/Si CSi-C> WC-Co/Si CC-Si> WC-Co/Graphite > Graphite/Diamond. In short, the addition of Si C interlayer improves the bonding properties of film-substrate interface of the diamond coated carbide tools.
引文
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[2]尹超,毛善文.CVD金刚石涂层硬质合金刀具研究进展[J].硬质合金,2016,33(4):275-282.
[3]Mehlmann A K,Berger S,Fayer A,et al.Investigation of Cobalt Behaviour during Diamond Deposition on Cemented Carbides[J].Diamond and Related Materials,1994,3(4-6):805-809.
[4]柳钟丽.CVD纳米碳化硅中间层及硬质合金基体金刚石涂层的研究[D].大连:大连理工大学,2014.
[5]Gil C,Jan G,Jorn L,et al.A Study of Diamond Film Deposition on WC-Co Inserts for Graphite Machining:Effectiveness of Si C Interlayers Prepared by HFCVD[J].Diamond&Related Materials,2008,17(6):1008-1014.
[6]Yu X,Liu Y,Ma L,et al.Investigation of Thick CVD Diamond Film with Si C Interlayer on Tungsten Carbide for Possible Usage in Geologic Explorations[J].Vacuum,2013,94(2):53-56.
[7]Hei H J,Shen Y Y,Ma J,et al.Effect of Substrate Temperature on Si C Interlayers for Diamond Coatings Deposition on WC-Co Substrates[J].Vacuum,2014,109(42):15-20.
[8]Wang G,Lu X,Ding M,et al.Diamond Coatings Deposited on Cemented Carbide Substrates with Si C as Interlayers:Preparation and Erosion Resistance Tests[J].Diamond&Related Materials,2017,73:105-113.
[9]Cui Y X,Shen B,Sun F H.Diamond Deposition on WC-Co Substrate with Amorphous Si C Interlayer[J].Surface Engineering,2014,30(4):237-243.
[10]Kurlov A S,Gusev A I.Phase Equilibria in the W-C System and Tungsten Carbides[J].Russian Chemical Reviews,2006,75(7):617-636.
[11]Jin N,Yang Y Q,Li J,et al.First-principles Calculation onβ-Si C(111)/α-WC(0001)Interface[J].Journal of Applied Physics,2014,115(22):5811-5836.
[12]Gruen D M.Nanocrystalline Diamond Films[J].Annual Review of Materials Science,1999,29(1):211-259.
[13]许斌,吕美哲,田彬,等.超高压高温下石墨向金刚石直接转变的EET理论分析[J].人工晶体学报,2013,42(12):2509-2514.
[14]Abdelkader H S,Faraoun H I.Ab Initio Investigation of Al/Mo2B Interfacial Adhesion[J].Computational Materials Science,2011,50(3):880-885.
[15]Donald J S,Louis G H,James B A.Adhesion,stability,and bonding at metal/metal-carbide interfaces:Al/WC[J].Surface Science,2002,498:321-336.
[16]李健.Si Cf/Ti基复合材料界面的第一性原理研究[D].西安:西北工业大学,2014.
[17]刘敬.CVD金刚石涂层刀具的制备[D].大连:大连理工大学,2015.
[18]Kim G H.Transmission electron microscope observation of diamond/WC interface[J].Journal of Crystal Growth,1997,178:634-638.
[19]刘洪武,高春晓,李迅,等.纳米引晶法选择性生长金刚石薄膜[J].原子与分子物理学报,2000,17(3):548-551.
[20]魏秋平,余志明,马莉,等.化学脱钴对硬质合金沉积金刚石薄膜的影响[J].中国有色金属学报,2008,18(6):1070-1081.
[21]Mikael C,Goran W.Effects of cobalt intergranular segregation on interface energetics in WC-Co[J].Acta Materialia,2004,52:2199-2207.
[22]Wang C,Wang C Y.Ni/Ni3Al Interface:A Density Functional Theory Study[J].Applied Surface Science,2009,255(6):3669-3675.
[23]Dubray J J,Pantano C G,Yarbrough W A.Graphite as a substrate for diamond growth[J].Journal of Applied Physics,1992,72:3136-3142.
[24]Li Y F,Gao Y M,Xiao B,et al.Theoretical Calculations on the Adhesion,Stability,Electronic Structure,and Bonding of Fe/WC Interface[J].Applied Surface Science,2011,257(13):5671-5678.