Ni-Cr钎料钎焊金刚石界面强化的第一性原理计算与试验研究

doi:10.3901/JME.2023.18.228

摘要/Abstract

摘要： 采用第一性原理计算方法，系统研究强碳化物形成元素X (X=Mn、Ti、V、Zr、Nb、Mo、Hf、Ta、W)掺杂的Ni-Cr钎料钎焊金刚石界面微观作用行为及机理，并通过钎焊金刚石试验对计算结果进行验证。嵌入能、界面分离功及界面能的计算结果表明，强碳化物形成元素X均倾向于在Ni-Cr钎料与金刚石的界面处偏析，并且不同程度地增强Ni-Cr钎料与金刚石的界面结合强度与稳定性，其中，Hf、Ta、Zr、Nb、W的强化效果尤为明显；电子结构分析表明，强碳化物形成元素X的掺杂可促进Ni-Cr钎料中的Cr原子与金刚石中的C原子成键，有效改善Ni-Cr钎料对金刚石的润湿性，同时还削弱Ni元素对金刚石石墨化的催化作用。基于Nb掺杂Ni-Cr钎料的钎焊金刚石试验表明，Nb掺杂使得Ni-Cr钎料对金刚石的爬升效果更为明显，界面冶金反应更为充分，金刚石表面生成Cr₃C₂和Cr₇C₃两种碳化物，界面得到有效强化；同时，Nb掺杂还明显削弱Ni元素对金刚石的石墨化催化作用，进而提高钎焊金刚石试件的加工性能，很好地验证理论计算结果。研究工作为基于材料基因组理念的钎焊金刚石钎料设计开发提供理论依据与参考。

关键词: 钎焊金刚石, Ni-Cr钎料, 界面强化, 强碳化物形成元素, 第一性原理计算

Abstract: The micro-behavior and mechanism of brazed diamond with Ni-Cr filler doped with strong carbide-forming elements X(X=Mn, Ti, V, Zr, Nb, Mo, Hf, Ta, W) were systematically studied through first-principles calculations method, and the obtained results were verified by brazing diamond experiments. The calculation results of insertion energy, interfacial separation work and interface energy show that the strong carbide-forming element X tends to segregate at the interface between Ni-Cr filler and diamond, and the bonding strength and stability of interface between Ni-Cr filler and diamond are enhanced to varying degrees. Among them, Hf, Ta, Zr, Nb and W have the most obvious strengthening effect. Electron structure analyses show that the bonding between Cr atom in Ni-Cr filler and C atom in diamond can be promoted by doping X. The wettability of Ni-Cr filler to diamond is improved effectively, and the catalytic effect of Ni on diamond graphitization is weakened. Brazing diamond experiments based on Nb-doped Ni-Cr filler show that Nb doping makes the climbing effect of Ni-Cr filler on diamond more obvious, and the interfacial metallurgical reaction is more sufficient. Two kinds of carbides Cr₃C₂ and Cr₇C₃ are formed on the diamond surface, which effectively strengthens the interface between filler and diamond. Meanwhile, Nb doping also significantly weakens the catalytic effect of Ni element on diamond graphitization. Thus, the processing performance of brazed diamond specimen is improved, which verifies the theoretical calculation results. The obtained results provide the theoretical basis and reference for the design and development of filler alloy of brazing diamond based on material genome concept.

Key words: brazed diamonds, Ni-Cr filler alloy, interface strengthening, strong carbide-forming elements, first-principles calculations

中图分类号:

TG454

张健, 肖昂, 张澳, 刘俊艺, 张明军, 彭平. Ni-Cr钎料钎焊金刚石界面强化的第一性原理计算与试验研究[J]. 机械工程学报, 2023, 59(18): 228-238.

ZHANG Jian, XIAO Ang, ZHANG Ao, LIU Junyi, ZHANG Mingjun, PENG Ping. First-principles Calculations and Experimental Study on Interface Strengthening of Brazed Diamond with Ni-Cr Filler[J]. Journal of Mechanical Engineering, 2023, 59(18): 228-238.

参考文献

[1] YANG Z B,LIU A J,YANG R Y,et al. Interface microstructure and formation mechanism of diamond abrasive laser brazed with Ni-Cr solder[J]. Rare Metal Materials and Engineering,2016,45(5):1952-1956.
[2] SUNG C M. Brazed diamond grid:A revolutionary design for diamond saws[J]. Diamond and Related Materials,1999,8(8-9):1540-1543.
[3] MA B J,YU Q X. Performance of brazed diamond wheels fabricated in hydrogen/methane plasmas or a vacuum[J]. The International Journal of Advanced Manufacturing Technology,2012,63(5-8):555-560.
[4] ROMMEL D,SCHERM F,KUTTNER C,et al. Laser cladding of diamond tools:Interfacial reactions of diamond and molten metal[J]. Surface and Coatings Technology,2016,291:62-69.
[5] MUKHOPADHYAY P,SIMHAN D R,GHOSH A. Challenges in brazing large synthetic diamond grit by Ni-based filler alloy[J]. Journal of Materials Processing Technology,2017,250:390-400.
[6] KONSTANTY J. Powder metallurgy diamond tools-A review of manufacturing routes[J]. Materials Science Forum,2007,534-536:1121-1124.
[7] ZHANG L. Filler metals,brazing processing and reliability for diamond tools brazing:A review[J]. Journal of Manufacturing Processes,2021,66:651-668.
[8] 李文霞,张子煜. 钎焊金刚石工具的发展现状及改进研究[J]. 热加工工艺,2021,50(17):12-17. LI Wenxia,ZHANG Ziyu. Development status and improvement research of brazed diamond tools[J]. Hot Working Technology,2021,50(17):12-17.
[9] 周玉梅,吕智,章兼植,等. 钎焊技术在金刚石工具中的应用[J]. 工具技术,2004,38(3):9-12. ZHOU Yumei,LÜ Zhi,ZHANG Jianzhi,et al. Application of brazing technology in diamond tool engineering[J]. Tool Engineering,2004,38(3):9-12.
[10] DING W F,XU J H,CHEN Z Z,et al. Grindability and surface integrity of cast nickel-based superalloy in creep feed grinding with brazed CBN abrasive wheels[J]. Chinese Journal of Aeronautics,2010,23(4):501-510.
[11] MA W,XIAO H Z,WANG S Y. Interface characteristics and mechanical properties of vacuum-brazed diamond with Ni-Cr+W composite filler alloy[J]. Vacuum,2022,198:110897.
[12] 龙伟民,郝庆乐,傅玉灿,等. 金刚石工具钎焊用连接材料研究进展[J]. 材料导报,2020,34(23):23138-23144. LONG Weimin,HAO Qingle,FU Yucan,et al. Research progress of filler metals for brazing diamond tools[J]. Materials Reports,2020,34(23):23138-23144.
[13] 杨骄,龙伟民,鲍丽,等. 铜基钎料的研究进展及应用[J]. 电焊机,2022,52(4):21-28. YANG Jiao,LONG Weimin,BAO Li,et al. Research progress and application of copper based brazing filler metal[J]. Electric Welding Machine,2022,52(4):21-28.
[14] DUAN D Z,HAN F,DING J J,et al. Microstructure and performance of brazed diamonds with multilayer graphene-modified Cu-Sn-Ti solder alloys[J]. Ceramics International,2021,47(16):22854-22863.
[15] DUAN D Z,LI C S,SUN L,et al. Microstructure and performance of brazed diamonds with Ni-Cr+multilayer graphene composite alloy[J]. Journal of Alloys and Compounds,2020,816:152630.
[16] 蒋志鹏,孟普,王家锐. Ni-Cr合金对钎焊金刚石颗粒形貌与力学性能的影响[J]. 热加工工艺,2017,46(9):221-227. JIANG Zhipeng,MENG Pu,WANG Jiarui. Influence of Ni-Cr alloy on morphology and mechanical properties of brazed diamond grits[J]. Hot Working Technology,2017,46(9):221-227.
[17] MERCAN S. Investigating the effect of brazing parameters on joint quality in DIN 2391 steel material and natural stone cutting core sockets joined by using induction brazing method[J]. Journal of Manufacturing Processes,2018,35:79-87.
[18] MUKHOPADHYAH P,GHOSH A. On bond wear,grit-alloy interfacial chemistry and joint strength of synthetic diamond brazed with Ni-Cr-B-Si-Fe and Ti activated Ag-Cu filler alloys[J]. International Journal of Refractory Metals and Hard Materials,2018,72:236-243.
[19] 卢金斌,徐九华,徐鸿钧,等. Ni-Cr合金真空钎焊金刚石界面微结构分析[J]. 机械科学与技术,2004,23(7):833-836. LU Jinbin,XU Jiuhua,XU Hongjun,et al. On the microstructure of the interface between Ni-Cr filler and diamond[J]. Mechanical Science and Technology for Aerospace Engineering,2004,23(7):833-836.
[20] XIAO H Z,WANG S Y,XIAO B. Microstructural characteristics and mechanical properties of diamond grinding wheel brazed with modified Ni-Cr-W alloy using continuous tunnel furnace[J]. Ceramics International,2022,48(7):9258-9268.
[21] XU Q,ZHANG J,MAO C,et al. Cu-induced enhancement of interfacial bonding for brazed diamond grits with Ni-Cr filler alloys[J]. International Journal of Refractory Metals and Hard Materials,2022,106:105874.
[22] ZHANG J,LI X,XU Q,et al. Effects of Ce and La elements on interfacial bonding,thermal damage and mechanical performance of brazed diamonds with Ni-Cr filler alloy[J]. International Journal of Refractory Metals and Hard Materials,2021,98:105571.
[23] DUAN D Z,LI C S,DIANG J J. Microstructure and performance of brazed diamond segments with Ni-Cr-x(CuCe) composite alloys[J]. Ceramics International,2020,46(9):13180-13188.
[24] DUAN D Z,SUN L,LIN Q J. Effect of Cu-Ce alloy addition on the microstructure and mechanical performance of brazed diamonds with Ni-Cr alloy[J]. International Journal of Refractory Metals & Hard Materials,2019,80:253-258.
[25] ZHAO J,GUO M,HU S P. Brazing of large synthetic diamond grits using graphene nanoplatelets reinforced Ni-Cr composite fillers[J]. Diamond & Related Materials,2020,109:108004.
[26] 毛雅梅,黑鸿君,高洁,等. 钎焊金刚石研究进展及其工具的应用[J]. 机械工程学报,2022,58(4):80-93. MAO Yamei,HEI Hongjun,GAO Jie,et al. Research progress of brazing diamond and application of tools[J]. Journal of Mechanical Engineering,2022,58(4):80-93.
[27] 王光祖,崔仲鸣,冯常财. 钎料合金对钎焊金刚石界面性能的影响[J]. 超硬材料工程,2021,33(1):7-11. WANG Guangzu,CUI Zhongming,FENG Changcai. The effect of brazing alloy on interfacial properties of brazed diamond[J]. Superhard Material Engineering,2021,33(1):7-11.
[28] PFROMMER B G,COTE M,LOUIE S G,et al. Relaxation of crystals with the quasi-Newton method[J]. Journal of Computational Physics,1997,131(1):233-240.
[29] MERRILL M D. First principles of instruction[J]. Educational Technology Research and Development,2002,50(3):43-59.
[30] ZHANG J,XU Q,HU Y L,et al. Interfacial bonding mechanism and adhesive transfer of brazed diamond with Ni-based filler alloy:first-principles and experimental perspective[J]. Carbon,2019,153:104-115.
[31] XIE Y P,ZHAO S J. First principles study of Al and Ni segregation to the α-Fe/Cu (100) coherent interface and their effects on the interfacial cohesion[J]. Computational Materials Science,2012,63:329-335.
[32] HUANG H,Zhang C,Liu J,et al. First-principles study on the structural stability and segregation behavior of γ-Fe/Cr₂N interface with alloying additives M (M=Mn,V,Ti,Mo,and Ni)[J]. Metals,2016,6(7):156.
[33] MA L,LU Y,LI S Y,et al. First-principles investigation of Sn9Zn(0001)/α-Al₂O₃(0001) interfacial adhesion[J]. Applied Surface Science,2018,435:863-869.
[34] SONG X,HAN Y,WANG X,et al. First-principles study of adhesion strength and stability of the TiB₂/TiC interface in composite materials[J]. Ceramics International,2018,44(2):1756-1763.
[35] ZHANG X Z,XU P H,ZHANG M F,et al. Improving the wettability of Ag/ZrB₂ system by Ti,Zr and Hf addition:an insight from first-principle calculations[J]. Applied Surface Science,2020,517:146201.
[36] JIN H X,ZHANG J X,ZHANG Y J,et al. First-principles investigations of effects of solute elements on stability and electronic structure of laves phase/matrix interface in Ni-based super alloys[J]. Journal of Physics and Chemistry of Solids,2020,136:109166.
[37] WANG H Y,ZHANG S,LI D J,et al. The simulation of adhesion,stability,electronic structure of W/ZrB₂ interface using first-principles[J]. Surface and Coatings Technology,2013,228(Suppl.1):S583-S587.
[38] INZOLI F,DELLASEGA D,RUSSO V,et al. Nanocrystalline diamond produced by direct current micro-plasma:Investigation of growth dynamics[J]. Diamond & Related Materials,2017,74:212-221.
[39] PENG Y B,KONG Y,ZHANG W,et al. Effect of diffusion barrier and interfacial strengthening on the interface behavior between high entropy alloy and diamond[J]. Journal of Alloys and Compounds,2021,852:157023.