First-principles Calculations on Interface Behavior of Ni/WC Composite Brazed Coatings

doi:10.3901/JME.2024.04.296

Abstract

Abstract: Ni/WC composite coating has been widely used in agricultural machinery, mould processing and new energy resources fields for its high hardness, high wear resistance and low friction coefficient. The first-principles calculation is used to study the Ni(111)/WC(0001) interface and Ni(111)/W₂C(0001) interface behavior in Ni/WC composite brazed coating of construction machinery. The influence of W₂C on the wear resistance of WC-reinforced Ni matrix composite brazed coatings is discussed. The calculation results reveal that the 5 atom-layers Ni(111) surface, 9 atom-layers WC(0001) surface and 9 atom-layers W₂C(0001)surface are selected to represent the block characteristics. Among the six stacking sequences, the highest Wad(adhesion work) is 7.42J/m² at B site from C-terminated structure of Ni(111)/WC(0001) interface, then the interface bonding strength is the highest. The systematic analysis of the electronic structures at different interfaces shows that Ni atoms are more likely to bond with C atoms, the properties of bonds between Ni and C atoms are mainly ionic bonding, and the properties of metallic bonding between Ni atoms at the interface are much weaker than non-interface Ni atoms.W₂C phase should be strictly controlled at the coating interface. The theoretical basis is provided for the manufacture of high wear resistance, high hardness and high strength composite coatings.

Key words: Ni/WC coating, brazing, interface behavior, first principle calculation, adhesion work

CLC Number:

TG454

WANG Xingxing, WU Gang, HE Peng, YANG Xiaohong. First-principles Calculations on Interface Behavior of Ni/WC Composite Brazed Coatings[J]. Journal of Mechanical Engineering, 2024, 60(4): 296-304.

References

[1] WANG Zikang,LIU Yan,ZHANG Hui,et al. Joining of Si C ceramics using the Ni-Mo filler alloy for heat exchanger applications[J]. Journal of the European Ceramic Society,2021,41(15):7533-7542.
[2] YANG Jian,LI Haodong,LEI Xuanwei,et al. Reactive wetting behavior and mechanism of AlN ceramic by Cu Ni-Xwt% Ti active filler metal[J]. Ceramics International,2020,46(4):4289-4299.
[3] YU Xingwen,ARUMUGAM M. A review of composite polymer-ceramic electrolytes for lithium batteries[J].Energy Storage Materials,2021,34:282-300.
[4] 程涛涛,王志平,戴士杰,等.航空发动机陶瓷基高温封严涂层研究进展[J].机械工程学报,2021,57(10):126-147.CHENG Taotao,WANG Zhiping,DAI Shijie,et al.Research progress of ceramic-based high temperature sealing coating for aeroengines[J]. Journal of Mechanical Engineering,2021,57(10):126-147.
[5] 熊鼎宇,屈飘,朱中琪,等.陶瓷挤出和喷射增材制造技术研究进展[J].机械工程学报,2021,57(17):256-262.XIONG Dingyu,QU Piao,ZHU Zhongqi,et al. Research progress on extrusion and jetting-based ceramic additive manufacturing technologies[J]. Journal of Mechanical Engineering,2021,57(17):256-262.
[6] XU Ruiju,LU Tianlong,ZHANG Yehua,et al. Numerical optimization for the geometric configuration of ceramics perform in HCCI/ZTAP wear-resistant composites based on actual particle model[J]. Nanoscale Res. Lett.,2021,16(1):71-81.
[7] ZHOU Yan,DUAN Longchen,WEN Shifeng,et al.Enhanced micro-hardness and wear resistance of Al-15Si/TiC fabricated by selective laser melting[J].Composites Communications,2018,10:64-67.
[8] SUN Xiaoli,ZHANG Jiakai,PAN Weiguo,et al. Research progress in surface strengthening technology of carbidebased coating[J]. Journal of Alloys and Compounds,2020,905:164026-164034.
[9] SALIMI A,SANJABI S. Influence of Cu shell on the anomalous WC grain growth in Ni-base brazed cladding[J]. Surface and Coatings Technology,2019,360:335-346.
[10] TAMURA M,NOMA M,YAMASHITA M. Characteristic change of hydrogen permeation in stainless steel plate by BN coating[J]. Surface and Coatings Technology,2014,260:148-154.
[11] CUI Gongjun,QIAN Yu,BIAN Canxing,et al. CoCrNi matrix high-temperature wear resistant composites with micro-and nano-Al₂O₃ reinforcement[J]. Composites Communications,2020,22:100461-100471.
[12] HU Dengwen,LIU Yan,CHEN Hui,et al. Effect of TiC addition on the microstructure and properties of Ni₃Ta-TaC reinforced Ni-based wear-resistant coating[J].Ceramics International,2021,47(16):23194-23202.
[13] KILIC M,IMAK A,KIRIK I. Surface modification of AISI 304 stainless steel with Ni BSi-Si C composite by TIG method[J]. Journal of Materials Engineering and Performance,2021,30(2):1411-1419.
[14] LONG W,LIU D,DONG X,et al. Laser power effects on properties of laser brazing diamond coating[J]. Surface Engineering,2020,36(12):1315-1326.
[15] MAHDI M S,SANJABI S. Vacuum brazed Ni-based coating reinforced with core-shell WC@Cu/Co-P[J].Surface & Coatings Technology, 2022, 448:128920-128937.
[16] YAN Xingchen,CHANG Ceng,DENG Zhaoyang,et al.Microstructure,interface characteristics and tribological properties of laser cladded Ni Cr BSi-WC coatings on PH13-8 Mo steel[J]. Tribology International,2021,157:106873-106882.
[17] BIAN Wenshan, LI Runlin, GUO Weibing, et al.Strengthening mechanism of Si,V and Ti atoms to the Ag/AlN interface:A study from first-principles calculations[J]. Phys. Chem. Chem. Phys.,2020,22(46):27433-27440.
[18] YANG Jian, YE Zheng, HUANG Jihua, et al.First-principles calculations on wetting interface between Ag-Cu-Ti filler metal and SiC ceramic:Ag (111)/SiC (111) interface and Ag (111)/TiC (111) interface[J]. Applied Surface Science,2018,462:55-64.
[19] GUO Weibing,SHE Zongyu,XUE Haitao,et al. Effect of active Ti element on the bonding characteristic of the Ag (111)/ɑ-Al₂O₃(0001) interface by using first principle calculation[J]. Ceramics International, 2020, 46(4):5430-5435.
[20] 李会.金刚石(W_xC)/Al复合材料界面结构设计与性能调控研究[D].哈尔滨:哈尔滨工业大学,2021.LI Hui. Research on interface structure design and performance control of diamond (W_xC)/aluminum composites[D]. Harbin:Harbin Institute of Technology,2021.
[21] MATTSSON A E,ARMIENTO R,SCHULTZ P A,et al.Nonequivalence of the generalized gradient approximations PBE and PW91[J]. Physical Review B,2006,73(19):195123-195129.
[22] WEN Zhiqin,ZHAO Yuhong,HOU Hua,et al. A first-principles study on interfacial properties of Ni (001)/Ni₃Nb (001)[J]. Transactions of Nonferrous Metals Society of China,2014,24(5):1500-1505.
[23] 疏达.激光熔覆碳化钨增强镍基涂层的原位合成机制及性能研究[D].上海:上海交通大学,2017.SHU Da. Study on in-situ synthesized mechanism and property of Tungsten carbide reinforced Ni-based coating by laser cladding[D]. Shanghai:Shanghai Jiao Tong University,2017.
[24] LI Jian, YANG Yanqing, LI Lili, et al. Interfacial properties and electronic structure of β-SiC (111)/α-Ti (0001):A first principle study[J]. Journal of Applied Physics,2013,113(2):23516-23527.
[25] ZHANG Shanshan,JIN Weichao,YANG Huisheng,et al.Comparative study of Ti and Cr adhesion to the AlN ceramic:Experiments and calculations[J]. Applied Surface Science,2018,457:856-862.
[26] XU Haifeng,ZHAO Yue,YANG Jian,et al. Investigation on wetting behavior and mechanism of Ag Cu-Xwt.% Ti filler metal/AlN ceramic reactive wetting system:Experiments and first-principles calculations[J]. Journal of Alloys and Compounds,2021,869:159323-159334.
[27] VITOS A,SKRIVER H L,KOLLÁR J. The surface energy of metal[J]. Surface Science,1998,411:186-202.
[28] GUI Xinyi, ZHANG Mingfen, XU Puhao, et al.Experimental and theoretical study on air reaction wetting and brazing of Si₃N₄ceramic by Ag-CuO filler metal:Performance and interfacial behavior[J]. Journal of the European Ceramic Society,2022,42(2):432-441.
[29] ZHUANG Dengming,LIU Ying,JIN Na,et al. Firstprinciples calculations on FeWB bulk and Fe WB (001)/α-Fe (111) interface[J]. Materials Research Express,2021,8(4):46405-46416.