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Effect of pores on microscopic wear properties and deformation behavior of Ni-Cr alloy coating

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Abstract

Context

Molecular dynamics (MD) was carried out to simulate the friction behavior of Ni-Cr alloy coating containing pores. The mechanical properties, displacement, abrasion depth, and defect change patterns of the coating under nano-friction were studied. It was found that the stacking fault would extend to the pores, and both tangential and normal forces decreased when the grinding ball was above the pores. Meanwhile, the pores changed the extension direction of shear strain inside the coating, and stress concentrations were generated at the pores. In addition, the deformation behavior inside the coating was influenced by the processing depth, the smaller the relative height of the grinding ball and the pore, the greater the atomic deformation around the pore. The pores changed the path of atomic movement, resulting in less deformation of the coating below the pores. The presence of pores promoted the generation of surface steps and increased the amount of wear on the coating. It was also found that pores facilitated energy release and provided space for dislocation extension, and the large accumulation of dislocations led to frictional strengthening near the pores, which enhanced the properties of the material below the pores. It was found that the increase of the pore size caused the normal force decrease and the wear performance of the coating decrease, but the thermal insulation performance would be improved.

Methods

In this paper, nanoscale modeling was performed in the large-scale atomic/molecular parallel simulator (LAMMPS) simulation environment. The model was visualized and analyzed in three dimensions by Open Visualization Tool (OVITO), the common neighbor analysis (CNA) method was used to obtain the atomic structure information, and the dislocation analysis (DXA) method was applied to obtain the dislocations.

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Data availability

Data will be made available on request.

References

  1. Wu R, Yin Q, Wang J, Mao Q, Zhang X, Wen Z (2021) Effect of Re on mechanical properties of single crystal Ni-based superalloys: insights from first-principle and molecular dynamics. J Alloys Compd 862:158643. https://doi.org/10.1016/j.jallcom.2021.158643

    Article  CAS  Google Scholar 

  2. Ma Z, Pei Y-L, Luo L, Qin L, Li S-S, Gong S-K (2021) Partitioning behavior and lattice misfit of γ/γ′ phases in Ni-based superalloys with different Mo additions. Rare Met 40:920–927. https://doi.org/10.1007/s12598-019-01309-z

    Article  CAS  Google Scholar 

  3. Chen B, Li Y, Şopu D, Eckert J, Wu W (2023) Molecular dynamics study of shock-induced deformation phenomena and spallation failure in Ni-based single crystal superalloys. Int J Plasticity 162:103539. https://doi.org/10.1016/j.ijplas.2023.103539

    Article  CAS  Google Scholar 

  4. Kopec M, Kukla D, Yuan X, Rejmer W, Kowalewski ZL, Senderowski C (2021) Aluminide thermal barrier coating for high temperature performance of MAR 247 nickel based superalloy. Coatings 11:48. https://doi.org/10.3390/coatings11010048

    Article  CAS  Google Scholar 

  5. Ludwig C, Rabold F, Kuna M, Schurig M, Schlums H (2020) Simulation of anisotropic crack growth behavior of nickel base alloys under thermomechanical fatigue. Eng Fract Mech 224:106800. https://doi.org/10.1016/j.engfracmech.2019.106800

    Article  Google Scholar 

  6. Zhu Z, Wang H, Qiang Z, Jiao S, Wang L, Zheng M, Zhu S, Cheng J, Yang J (2021) Molecular dynamics study on nano-friction and wear mechanism of nickel-based polycrystalline superalloy coating. Coatings 11:896. https://doi.org/10.3390/coatings11080896

    Article  CAS  Google Scholar 

  7. Sudagar J, Lian J, Sha W (2013) Electroless nickel, alloy, composite and nano coatings–a critical review. J Alloys Compd 571:183–204. https://doi.org/10.1016/j.jallcom.2013.03.107

    Article  CAS  Google Scholar 

  8. Dai G, Wu S, Huang X (2022) Preparation process for high-entropy alloy coatings based on electroless plating and thermal diffusion. J Alloys Compd 902:163736. https://doi.org/10.1016/j.jallcom.2022.163736

    Article  CAS  Google Scholar 

  9. Cha JH, Hong W, Noh S, Cho S (2018) Pore-size effects on thermal conductivity of SiO2 quartz using non-equilibrium molecular dynamics simulations. J Theor Comput Chem 17:1850010. https://doi.org/10.1142/s0219633618500104

    Article  CAS  Google Scholar 

  10. Li J, Li J, Zhao Q, Chen Y, Chen J (2023) Effect of pore design on the mechanical properties of nanoporous high-entropy alloys. Int J Refract Met Hard Mater 111:106089. https://doi.org/10.1016/j.ijrmhm.2022.106089

    Article  CAS  Google Scholar 

  11. Li L, He K, Sun S, Yang W, Yue Z, Wan H (2020) High-temperature friction and wear features of nickel-based single crystal superalloy. Tribol Lett 68:1–12. https://doi.org/10.1007/s11249-020-1266-4

    Article  CAS  Google Scholar 

  12. Fleury R, Paynter R, Nowell D (2014) The influence of contacting Ni-based single-crystal superalloys on fretting fatigue of Ni-based polycrystalline superalloys at high temperature. Tribol Int 76:63–72. https://doi.org/10.1016/j.triboint.2014.01.011

    Article  CAS  Google Scholar 

  13. Xu Z, Li D, Lu Z, Lv X, Liu Y, Peng J, Zhu M (2023) Study on the damage evolution of fretting wear in an Inconel 718 laser cladding alloy layer at different temperatures. Tribol Int 179:108092. https://doi.org/10.1016/j.triboint.2022.108092

    Article  CAS  Google Scholar 

  14. Zhai H, Huang Z (2004) Instabilities of sliding friction governed by asperity interference mechanisms. Wear 257:414–422. https://doi.org/10.1016/j.wear.2004.01.018

    Article  CAS  Google Scholar 

  15. Cui Y, Zheng M, Zhang W, Wang B, Zhang L (2019) Study of dry sliding friction and wear behavior of bionic surface of hardened steel. Mater Express 9:535–544. https://doi.org/10.1166/mex.2019.1543

    Article  CAS  Google Scholar 

  16. Sun T, Wang Q, Sun D, Wu G, Na Y (2010) Study on dry sliding friction and wear properties of Ti2AlN/TiAl composite. Wear 268:693–699. https://doi.org/10.1016/j.wear.2009.11.007

    Article  CAS  Google Scholar 

  17. Blau PJ, Devore CE (1990) Sliding friction and wear behaviour of several nickel aluminide alloys under dry and lubricated conditions. Tribol Int 23:226–234. https://doi.org/10.1016/0301-679x(90)90027-m

    Article  CAS  Google Scholar 

  18. Xu Y, Wang M, Zhu F, Liu X, Chen Q, Hu J, Lu Z, Zeng P, Liu Y (2019) A molecular dynamic study of nano-grinding of a monocrystalline copper-silicon substrate. Appl Surf Sci 493:933–947. https://doi.org/10.1016/j.apsusc.2019.07.076

    Article  CAS  Google Scholar 

  19. Ko W-S, Grabowski B, Neugebauer J (2015) Development and application of a Ni-Ti interatomic potential with high predictive accuracy of the martensitic phase transition. Phys Rev B 92:134107. https://doi.org/10.1103/PhysRevB.92.134107

    Article  CAS  Google Scholar 

  20. Feng Q, Song X, Xie H, Wang H, Liu X, Yin F (2017) Deformation and plastic coordination in WC-Co composite—molecular dynamics simulation of nanoindentation. Mater Des 120:193–203. https://doi.org/10.1016/j.matdes.2017.02.010

    Article  CAS  Google Scholar 

  21. Hosseini SV, Vahdati M (2012) Modeling the effect of tool edge radius on contact zone in nanomachining. Comput Mater Sci 65:29–36. https://doi.org/10.1016/j.commatsci.2012.06.037

    Article  CAS  Google Scholar 

  22. Xu F, Fang F, Zhang X (2018) Effects of recovery and side flow on surface generation in nano-cutting of single crystal silicon. Comput Mater Sci 143:133–142. https://doi.org/10.1016/j.commatsci.2017.11.002

    Article  CAS  Google Scholar 

  23. Lubarda V, Schneider M, Kalantar D, Remington B, Meyers M (2004) Void growth by dislocation emission. Acta Mater 52:1397–1408. https://doi.org/10.1016/j.actamat.2003.11.022

    Article  CAS  Google Scholar 

  24. Cui Y, Chen Z (2015) Molecular dynamics modeling on the role of initial void geometry in a thin aluminum film under uniaxial tension. Model Simul Mater Sci Eng 23:085011. https://doi.org/10.1088/0965-0393/23/8/085011

    Article  CAS  Google Scholar 

  25. Qi Y, Chen X, Feng M (2020) Molecular dynamics-based analysis of the effect of voids and HCP-phase inclusion on deformation of single-crystal CoCrFeMnNi high-entropy alloy. Mater Sci Eng A 791:139444. https://doi.org/10.1016/j.msea.2020.139444

    Article  CAS  Google Scholar 

  26. Gao T, Song H, Wang B, Gao Y, Liu Y, Xie Q, Chen Q, Xiao Q, Liang Y (2023) Molecular dynamics simulations of tensile response for FeNiCrCoCu high-entropy alloy with voids. Int J Mech Sci 237:107800. https://doi.org/10.1016/j.ijmecsci.2022.107800

    Article  Google Scholar 

  27. Zhao L, Liu Y (2020) Investigation on void growth and coalescence in single crystal copper under high-strain-rate tensile loading by atomistic simulation. Mech Mater 151:103615. https://doi.org/10.1016/j.mechmat.2020.103615

    Article  Google Scholar 

  28. Dai H, Wu W, Fan W, Du H (2022) Investigation on mechanism of ultraprecision three-body polishing of single-crystal silicon carbide with voids by molecular dynamics simulation. Appl Phys A 128:815. https://doi.org/10.1007/s00339-022-05950-x

    Article  CAS  Google Scholar 

  29. Li J, Fang Q, Liu B, Liu Y (2016) The effects of pore and second-phase particle on the mechanical properties of machining copper matrix from molecular dynamic simulation. Appl Surf Sci 384:419–431. https://doi.org/10.1016/j.apsusc.2016.05.051

    Article  CAS  Google Scholar 

  30. Yang B, Zheng B, Hu X, Zhang K, Li Y, He P, Yue Z (2016) Atomistic simulation of nanoindentation on incipient plasticity and dislocation evolution in γ/γ′ phase with interface and void. Comput Mater Sci 114:172–177. https://doi.org/10.1016/j.commatsci.2015.12.021

    Article  CAS  Google Scholar 

  31. Liang S, Huang M, Li Z (2015) Discrete dislocation modeling on interaction between type-I blunt crack and cylindrical void in single crystals. Int J Solids Struct 56:209–219. https://doi.org/10.1016/j.ijsolstr.2014.11.012

    Article  Google Scholar 

  32. Liu T, Groh S (2014) Atomistic modeling of the crack–void interaction in α-Fe. Mater Sci Eng A 609:255–265. https://doi.org/10.1016/j.msea.2014.05.005

    Article  CAS  Google Scholar 

  33. Wang L, Liu Q, Shen S (2015) Effects of void–crack interaction and void distribution on crack propagation in single crystal silicon. Eng Fract Mech 146:56–66. https://doi.org/10.1016/j.engfracmech.2015.07.021

    Article  Google Scholar 

  34. Wang J, Liang J, Wen Z, Yue Z (2019) Atomic simulation of void location effect on the void growth in nickel-based single crystal. Comput Mater Sci 160:245–255. https://doi.org/10.1016/j.commatsci.2018.12.053

    Article  CAS  Google Scholar 

  35. Zhang Y, Jiang S, Zhu X, Sun D (2016) Orientation dependence of void growth at triple junction of grain boundaries in nanoscale tricrystal nickel film subjected to uniaxial tensile loading. J Phys Chem Solid 98:220–232. https://doi.org/10.1016/j.jpcs.2016.07.018

    Article  CAS  Google Scholar 

  36. Yang B, Zheng B, Hu X, He P, Yue Z (2015) Effect of void on nanoindentation process of Ni-based single crystal alloy. Acta Metall Sin 52:129–134. https://doi.org/10.11900/0412.1961.2015.00193

    Article  CAS  Google Scholar 

  37. Zhang P, Zhang Q, Fang Y, Yue X, Yu X, Wang Y (2021) Research on the mechanism of surface damage of Ni-based high-temperature alloy GH4169 based on nano-cutting. Vacuum 192:110439. https://doi.org/10.1016/j.vacuum.2021.110439

    Article  CAS  Google Scholar 

  38. Lunev A, Starikov S, Aliev T, Tseplyaev V (2018) Understanding thermally-activated glide of 1/2< 110>{110} screw dislocations in UO2–a molecular dynamics analysis. Int J Plasticity 110:294–305. https://doi.org/10.1016/j.ijplas.2018.07.003

    Article  CAS  Google Scholar 

  39. Xia W, Zhao X, Yue L, Zhang Z (2020) A review of composition evolution in Ni-based single crystal superalloys. J Mater Sci Technol 44:76–95. https://doi.org/10.1016/j.jmst.2020.01.026

    Article  CAS  Google Scholar 

  40. Verlet L (1967) Computer" experiments" on classical fluids. I. Thermodynamical properties of Lennard-Jones molecules. Phys Ther Rev 159:98. https://doi.org/10.1103/physrev.159.98

    Article  CAS  Google Scholar 

  41. Deluigi OR, Pasianot RC, Valencia F, Caro A, Farkas D, Bringa EM (2021) Simulations of primary damage in a high entropy alloy: probing enhanced radiation resistance. Acta Mater 213:116951. https://doi.org/10.1016/j.actamat.2021.116951

    Article  CAS  Google Scholar 

  42. Angelo JE, Moody NR, Baskes MI (1995) Trapping of hydrogen to lattice defects in nickel. Model Simul Mater Sci Eng 3:289. https://doi.org/10.1088/0965-0393/3/3/001

    Article  CAS  Google Scholar 

  43. Foiles S, Baskes M, Daw MS (1986) Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys. Phys Rev B 33:7983. https://doi.org/10.1103/physrevb.33.7983

    Article  CAS  Google Scholar 

  44. Hao Z, Cui R, Fan Y, Lin J (2019) Diffusion mechanism of tools and simulation in nanoscale cutting the Ni–Fe–Cr series of Nickel-based superalloy. Int J Mech Sci 150:625–636. https://doi.org/10.1016/j.ijmecsci.2018.10.058

    Article  Google Scholar 

  45. Zhu Z, Jiao S, Wang H, Wang L, Zheng M, Zhu S, Cheng J, Yang J (2022) Study on nanoscale friction and wear mechanism of nickel-based single crystal superalloy by molecular dynamics simulations. Tribol Int 165:107322. https://doi.org/10.1016/j.triboint.2021.107322

    Article  CAS  Google Scholar 

  46. Archard J (1953) Contact and rubbing of flat surfaces. J Appl Phys 24:981–988. https://doi.org/10.1063/1.1721448

    Article  Google Scholar 

Download references

Funding

The work was supported by the National Natural Science Foundation of China (Grant No.52265025), the National Natural Science Foundation of China (Grant No.51975558), and the Open Project of State Key Laboratory of Solid Lubrication (LSL-2215).

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Authors and Affiliations

  1. School of Mechanical and Electrical Engineering, Lanzhou University of Technology, Lanzhou, 730050, China

    Weihua Chen, Yanjie Liu, Dingfeng Qu, Min Zheng, Qifa Lang & Zongxiao Zhu

  2. State Key Laboratory of Solid Lubrication, Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences, Lanzhou, 730000, China

    Shengyu Zhu

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  1. Weihua Chen
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Contributions

Writing-Original Draft and Formal analysis, (Weihua Chen); Data Curation, Visualization and Editing, (Yanjie Liu); Investigation and Conceptualization (Dingfeng Qu); Validation and Supervision (Min Zheng); Investigation and Formal analysis (Qifa Lang); Methodology, Resources and Supervision, (Shengyu Zhu); Methodology, Resources and Validation, (Zongxiao Zhu).

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Correspondence to Zongxiao Zhu.

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We declare that our paper has not been submitted or published elsewhere. All data in this paper are true and reliable, and the main data and charts have not been published. This article does not contain plagiarism or infringement of others’ intellectual property rights. This study does not involve human or animals.

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We declare that we have no financial and personal relationships with other people or organizations that can inappropriately influence our work, there is no professional or other personal interest of any nature or kind in any product, service and/or company that could be construed as influencing the position presented in, or the review of, the manuscript entitled, “Effect of Pores on Microscopic Wear Properties and Deformation Behavior of Ni-Cr Alloy Coating”.

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Chen, W., Liu, Y., Qu, D. et al. Effect of pores on microscopic wear properties and deformation behavior of Ni-Cr alloy coating. J Mol Model 29, 330 (2023). https://doi.org/10.1007/s00894-023-05734-x

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