Effect of Ar pressure on the wettability of copper droplet on graphite substrate by molecular dynamics simulation
Source abstract
Abstract
Understanding the wetting behavior of copper droplet on graphite substrate has important engineering significance for guiding the preparation of Cu/graphite (Cu–C) composite materials. This paper used the molecular dynamics simulation method to analyze the wetting behavior of Cu droplet on the graphite substrate with different Ar pressures at the atomic scale, which ranged from 0 to 3 atm. The molecular dynamics simulation results indicated that for temperatures below 1300 K, Ar pressure hindered the wetting of droplet, while for temperatures above 1300 K, Ar pressure promoted the wetting process of droplet on the graphite substrate. However, in systems with Ar pressure higher than 1.2 atm, the improvement of wetting by Ar pressure no longer increases. In addition, Ar pressures increased the potential of mean force of Cu droplets leaving the graphite substrates, making it more difficult for droplets to detach from the substrates.
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Research context
OpenAlex topics: Graphene research and applications · Surface Modification and Superhydrophobicity · Nanomaterials and Printing Technologies
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (42)
Show source-provided references
1. Y. Shabany, Heat Transfer: Thermal Management of Electronics (CRC Press, Boca Raton, 2009)10.1201/9781439814680 ↗
2. J. Lee, S.M. Thompson, T.E.L. Lacy Jr., Thermal spreading analysis of a transversely isotropic heat spreader. Int. J. Therm. Sci. 118, 461–474 (2017)10.1016/j.ijthermalsci.2017.05.009 ↗
3. X.H. Qu, L. Zhang, W.U. Mao, S.B. Ren, Review of metal matrix composites with high thermal conductivity for thermal management applications. Prog. Nat. Sci. 21, 189–197 (2011)10.1016/S1002-0071(12)60029-X ↗
4. H. Bai, C. Xue, J.L. Lyu, J. Li, G.X. Chen, J.H. Yu et al., Thermal conductivity and mechanical properties of flake graphite/copper composite with a boron carbide-boron nano-layer on graphite surface. Composites A 106, 42–51 (2018)10.1016/j.compositesa.2017.11.019 ↗
5. S. Dorfman, D. Fuks, M. Suery, Diffusivity of carbon in copper- and silver-based composites. J. Mater. Sci. 34, 77–81 (1999)10.1023/A:1004461423717 ↗
6. Y. Huang, Y.S. Su, X.W. Guo et al., Fabrication and thermal conductivity of copper coated graphite film/aluminum composites for effective thermal management. J. Alloys Compd. 711, 22–30 (2017)10.1016/j.jallcom.2017.03.233 ↗
7. X. Jiang, H.C. Fang, P. Xiao et al., Influence of carbon coating with phenolic resin in natural graphite on the microstructures and properties of graphite/copper composites. J. Alloys Compd. 744, 165–173 (2018)10.1016/j.jallcom.2018.02.051 ↗
8. Q. Liu et al., Modeling of interfacial design and thermal conductivity in graphite flake/Cu composites for thermal management applications. Appl. Therm. Eng. 156, 351–358 (2019)10.1016/j.applthermaleng.2019.04.063 ↗
9. R. Zhang et al., Influence of Ti content on the microstructure and properties of graphite flake/Cu-Ti composites fabricated by vacuum hot pressing. Vacuum 141, 265–271 (2017)10.1016/j.vacuum.2017.04.026 ↗
10. Y. Sun, Y. Liu, Q. Wang, Diamond Tools and Metallography (China Architecture & Building Press, Beijing, 1999), pp.123–139
11. R.C. Hula, C. Edtmaier, M. Holzweber, The wetting behaviour of silver on carbon, pure and carburized nickel, cobalt and molybdenum substrates. Appl. Surf. Sci. 256, 4697–4701 (2010)10.1016/j.apsusc.2010.02.075 ↗
12. S. Bao, K. Tang, A. Kvithyld et al., Wetting of pure aluminium on the graphite, SiC and Al2O3 in aluminium filtration. Trans Nonferr Met Soc China 22, 1930–1938 (2012)10.1016/S1003-6326(11)61410-6 ↗
13. J. Lee, T. Tanaka, N. Seo et al., Wetting of Au and Ag particles on monocrystalline graphite substrates. Rare Met. 25, 469–472 (2006)10.1016/S1001-0521(06)60086-7 ↗
14. M. Barlak, J. Piekoszewski, J. Stanislawski et al., The effect of titanium ion implantation into carbon ceramic on its wettability by liquid copper. Vaccum 81, 1271–1274 (2007)10.1016/j.vacuum.2007.01.063 ↗
15. D.A. Mortimer, M. Nicholas, The wetting of carbon by copper and copper alloys. J. Mater. Sci. 5(2), 149–155 (1970)10.1007/BF00554633 ↗
16. J. Song, Q. Guo, Z. Tao et al., Mo2C intermediate layers for graphite–Cu system using the molten salt method. Fusion Eng. Des. 86(12), 2965–2970 (2011)10.1016/j.fusengdes.2011.07.007 ↗
17. C. Jiang, Z. Xiong, K. Li et al., Molecular dynamics simulation study on the wetting behavior of liquid iron and graphite. J. Mol. Liq. 311, 113350 (2020)10.1016/j.molliq.2020.113350 ↗
18. C. Guan, X. Lv, Z. Han, C. Chen, The wetting characteristics of aluminum droplets on rough surfaces with molecular dynamics simulations. Phys. Chem. Chem. Phys. 22(4), 2361–2371 (2020)10.1039/C9CP05672F ↗
19. E.B. Webb III., G.S. Grest, Molecular dynamics simulations of reactive wetting. Scr. Mater. 47(6), 393–398 (2002)10.1016/S1359-6462(02)00155-0 ↗
20. X. Lv, C. Guan, Z. Han, H. Zhang, Q. Liu, The wetting characteristics of copper droplets on tungsten surfaces on atomic scale: a molecular dynamics simulation. Comput. Mater. Sci. 174, 109487 (2020)10.1016/j.commatsci.2019.109487 ↗
21. Z. Wang, L. Li, M. Yang, Molecular dynamics simulation of the wetting characteristics of a nanofluid droplet on rough substrate. J. Mol. Liq. 319, 114204 (2020)10.1016/j.molliq.2020.114204 ↗
22. J. Rafiee, X. Mi, H. Gullapalli et al., Wetting transparency of graphene. Nat. Mater. 11(3), 217–222 (2012)10.1038/nmat3228 ↗
23. S. Khan, J.K. Singh, Wetting transition of nanodroplets of water on textured surfaces: a molecular dynamics study. Mol. Simul. 40(6), 458–468 (2014)10.1080/08927022.2013.819578 ↗
24. M.S. Ambrosia, M.Y. Ha, S. Balachandar, Dynamic hydrophobicity on flat and pillared graphite surfaces with different pillar surface fractions. J. Mech. Sci. Technol. 28(2), 669 (2014)10.1007/s12206-013-1178-4 ↗
25. N. Kashaninejad, W.K. Chan, N.-T. Nguyen, Eccentricity effect of micropatterned surface on contact angle. Langmuir 28(10), 4793–4799 (2012)10.1021/la300416x ↗
26. H. Yaghoubi, M. Foroutan, Molecular investigation of the wettability of rough surfaces using molecular dynamics simulation. Phys. Chem. Chem. Phys. 20(34), 22308–22319 (2018)10.1039/C8CP03762K ↗
27. N.K. Adam, Use of the term ‘Young’s equation’ for contact angles. Nature 180(4590), 809–810 (1957)10.1038/180809a0 ↗
28. Z. Weltsch, A. Lovas, J. Takács et al., Measurement and modeling of the wettability of graphite by silver–tin (Ag–Sn) liquid alloy. Appl. Surf. Sci. 268, 52–60 (2013)10.1016/j.apsusc.2012.11.150 ↗
29. S.A. Sánchez, J. Narciso, E. Louis et al., Wetting and capillarity in the Sn/graphite system. Mater. Sci. Eng. A 495, 187–191 (2008)10.1016/j.msea.2007.09.090 ↗
30. J.G. Li, Influence of oxygen partial pressure on the wetting of titanium carbide by molten copper and other metals. Mater. Lett. 17, 74–81 (1993)10.1016/0167-577X(93)90151-M ↗
31. S. Plimpton, Fast parallel algorithms for short-range molecular dynamics. J. Comput. Phys. 117(1), 1–19 (1995)10.1006/jcph.1995.1039 ↗
32. S. Nosé, A unified formulation of the constant temperature molecular dynamics methods. J. Chem. Phys. 81(1), 511–519 (1984)10.1063/1.447334 ↗
33. W.G. Hoover, Canonical dynamics: equilibrium phase-space distributions. Phys. Rev. A: At. Mol. Opt. Phys. 31(3), 1695 (1985)10.1103/PhysRevA.31.1695 ↗
34. M.I. Mendelev, M.J. Kramer, C.A. Becker, M. Asta, Analysis of semi-empirical interatomic potentials appropriate for simulation of crystalline and liquid Al and Cu. Philos. Mag. 88(12), 1723–1750 (2008)10.1080/14786430802206482 ↗
35. H. Huang et al., Radiation damage resistance and interface stability of copper–graphene nanolayered composite. J. Nucl. Mater. 460, 16–22 (2015)10.1016/j.jnucmat.2015.02.003 ↗
36. E. Wilhelm, R. Battino, Estimation of Lennard–Jones (6,12) pair potential parameters from gas solubility data. J. Chem. Phys. 55, 4012 (1971). https://doi.org/10.1063/1.167669410.1063/1.1676694 ↗
37. C. Huang, Xu. Fei, Yu. Sun, Effects of morphology, tension and vibration on wettability of graphene: a molecular dynamics study. Comput. Mater. Sci. 139, 216–224 (2017)10.1016/j.commatsci.2017.07.017 ↗
38. M.D. Ruijter, T.D. Blake, J.D. Coninck, Dynamic wetting studied by molecular modeling simulations of droplet spreading. Langmuir 15(22), 7836 (1999)10.1021/la990171l ↗
39. N. Vu-Bac, T. Lahmer, Y. Zhang, X. Zhuang, T. Rabczuk, Stochastic predictions of interfacial characteristic of polymeric nanocomposites (PNCs). Compos. B Eng. 59, 80–95 (2014)10.1016/j.compositesb.2013.11.014 ↗
40. S. Park, K. Schulten, Calculating potentials of mean force from steered molecular dynamics simulations. J. Chem. Phys. 120(13), 5946–5961 (2004). https://doi.org/10.1063/1.165147310.1063/1.1651473 ↗
41. J.W. Gooch, Gay-Lussac’s Law (Springer, New York, 2011)10.1007/978-1-4419-6247-8_5453 ↗
42. S. Valkealahti, M. Manninen, Melting of copper clusters. Comput. Mater. Sci. 1, 123–134 (1993). https://doi.org/10.1016/0927-0256(93)90003-610.1016/0927-0256(93)90003-6 ↗