金属元素Co、Fe、Cu、Ti对孕镶金刚石基底CVD金刚石涂层膜基界面结合强度的影响
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摘要
采用基于密度泛函理论的第一性原理理论法,研究了金属元素Co、Fe、Cu、Ti对孕镶金刚石基底化学气相沉积金刚石涂层膜基界面结合强度的影响及其作用机理。界面结合能、电荷密度和化学键重叠布居数的计算结果表明:Co、Fe元素具有较强的电荷转移能力,Cu、Ti元素在沉积过程易生成金属碳化物过渡结构,且Cu、Ti元素掺杂模型膜基界面间C原子成键较强,成键也更接近理想金刚石C-C键,这些原因导致Cu、Ti元素掺杂模型的膜基界面结合强度较强,Co、Fe元素掺杂模型的膜基界面结合强度较弱。据此,可适当调整金属元素比例,优化工艺参数,从而改善孕镶金刚石钻头上沉积CVD金刚石涂层的性能。
The interface reactions of the metal-doped diamond coatings,deposited by chemical vapor deposition( CVD),and substrate of impregnated diamond bit( IDB) were mathematically modeled and theoretically analyzed in First Principle Calculation based on density functional theory. The influence of the metal dopants( Co,Fe,Cu and Ti) on the electronic structures,atomic structures and bonding energy at the interface was investigated. The calculated results show that the impact of dopants on interfacial adhesion can be listed in a descending order: Co > Fe > Cu and Ti. For example,Cu and Ti promote formation of carbide and diamond like C-C bond at the interface in diamond film growth,resulting in strong interfacial adhesion; Co and Fe dopants have a large charge transfer ability but an interface adhesion weaker than that of Cu and Ti. We suggest that the calculation be of some technological interest in surface modification of IDB.
The interface reactions of the metal-doped diamond coatings,deposited by chemical vapor deposition( CVD),and substrate of impregnated diamond bit( IDB) were mathematically modeled and theoretically analyzed in First Principle Calculation based on density functional theory. The influence of the metal dopants( Co,Fe,Cu and Ti) on the electronic structures,atomic structures and bonding energy at the interface was investigated. The calculated results show that the impact of dopants on interfacial adhesion can be listed in a descending order: Co > Fe > Cu and Ti. For example,Cu and Ti promote formation of carbide and diamond like C-C bond at the interface in diamond film growth,resulting in strong interfacial adhesion; Co and Fe dopants have a large charge transfer ability but an interface adhesion weaker than that of Cu and Ti. We suggest that the calculation be of some technological interest in surface modification of IDB.
引文
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[2] Tan S,Fang X,Yang K,et al. A New Composite Impregnated Diamond Bit for Extra-Hard,Compact,and Nonabrasive Rock Formation[J]. International Journal of Refractory Metals&Hard Materials,2014,43(43):186-192
[3] Almeida F A,Sacramento J. Micro-and Nano-Crystalline CVD Diamond Coated Tools in the Turning of EDM Graphite[J]. Surface&Coatings Technology,2008,203(3):271-276
[4] Fang Z Z,Wang X,Ryu T,et al. Synthesis,Sintering,and Mechanical Properties of Nanocrystalline Cemented Tungsten Carbide-A Review[J]. International Journal of Refractory Metals&Hard Materials,2009,27(2):288-299
[5] Uhlmann E,Sammler F. CVD Coated Diamond Tools for the Machining of Lightweight Materials[J]. Advanced Materials Research,2014,907(907):63-73
[6] Oldham T W,Beaton T P. Coated Diamonds for Use in Impregnated Diamond Bits[P]. US:US20050230150.2005
[7]简小刚,黄卓.孕镶金刚石硬质合金基底上沉积金刚石涂层工艺研究[J].金刚石与磨料磨具工程,2018,(01):28-31
[8]李梦.无硬质相胎体仿生异型齿孕镶金刚石钻头研究[D].长春:吉林大学,2017
[9] Lai W C,Wu Y S,Chang H C,et al. Enhancing the Adhesion of Diamond Films on Cobalt-Cemented Tungsten Carbide Substrate Using Tungsten Particles via MPCVD System[J]. Journal of Alloys&Compounds,2011,509(12):4433-4438
[10] Raghuveer M S,Yoganand S N,Jagannadham K,et al.Improved CVD Diamond Coatings on WC-Co Tool Substrates[J]. Wear,2002,253(11):1194-1206
[11] Li T,Liu T,Wei H,et al. First-Principles Calculations of the Twin Boundary Energies and Adhesion Energies of Interfaces for Cubic Face-Centered Transition-Metal Nitrides and Carbides[J]. Applied Surface Science,2015,355:1132-1135
[12] Saniz R,Ye L H,Shishidou T,et al. Structural,Electronic,and Optical Properties of Ni Al3:First-Principles Calculations[J]. Phys Rev,2016,B74(1):4209
[13] Ullah M,Ahmed E,Hussain F,et al. Electrical Conductivity Enhancement by Boron-Doping in Diamond Using First Principle Calculations[J]. Applied Surface Science,2015,334:40-44
[14]简小刚,张允华.温度对金刚石涂层膜基界面力学性能的影响[J].物理学报,2015,(04):269-273
[15] Ping Y,Rocca D,Galli G. Optical Properties of Tungsten Trioxide From First-Principles Calculations[J]. Physical Review,2013,B87(16):165203
[16] Wang Q J,Tan Q H,Liu Y K. First-Principles Study on Ferromagnetism in Mn-Doped Tetragonal Bi Fe O3[J].Computational Materials Science,2015,105:1-5
[17] Liu W,Wang J-G,Guo X,et al. Dissociation of Methanol on Hydroxylated Ti O2-B(100)Surface:Insights from First Principle DFT Calculation[J]. Catalysis Today,2011,165(1):32-40
[18] Chen B S,Li Y Z,Guan X Y,et al. First-Principles Study of Structural,Elastic and Electronic Properties of Zr Ir Alloy[J]. Computational Materials Science,2015,105:66-70
[19] Song Y,Xing F J,Dai J H,et al. First-Principles Study of Influence of Ti Vacancy and Nb Dopant on the Bonding of Ti Al/Ti O2Interface[J]. Intermetallics,2014,49(49):1-6
[20] Li Chun-Xia D S-H,Wang Li-Ping,Zhang Cai-Li,Han Pei-De. Effect of Cr,Mo,and Nb Additions on Intergranular Cohesion of f Eerritic Sstainless steel:First-Principles Determination[J]. Chin Phys,2014,B23(3):37102-037102
[21] Peng Y,Huo D,He H,et al. Characterization of Zn O:Co Particles Prepared by Hydrothermal Method for Room Temperature Magnetism[J]. Journal of Magnetism&Magnetic Materials,2012,324(5):690-694
[22]黄扬风,马志斌,汪建华,等. Cu和Cu/Ti过渡层对金刚石薄膜附着力的影响[J].材料保护,2003,36(11):16-17
[23] Polini R,Mantini F P,Barletta M,et al. Hot Filament Chemical Vapour Deposition and Wear Resistance of Diamond Films on WC-Co Substrates Coated Using PVDArc Deposition Technique[J]. Diamond and Related Materials,2006,15(9):1284-1291
[24] Pan J W,Li C,Zhao Y F,et al. Electronic Properties of Ti O2Doped with Sc,Y,La,Zr,Hf,V,Nb and Ta[J].Chemical Physics Letters,2015,628:43-48
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