Vacancy-mediated effects for simultaneously enhancing the Cu/graphene/Al interfacial bonding strength and thermal conductance: a first-principles study
Source abstract
Abstract
In the present work, the effects of vacancy in graphene on the bonding strength, electronic characteristics and thermal conductance of Cu/graphene/Al interface are deeply studied by first-principles calculation. It is found that the introduction of appropriate vacancies could simultaneously enhance the Cu/graphene/Al interfacial bonding strength and thermal conductance. The Cu(111)/perfect graphene/Al(111) interfacial bonding strength is very low because of the limited interface charge transfer. However, when the vacancy is introduced in the graphene, the Cu(111)/graphene/Al(111) interfacial bonding strength could enhance several times, the enhancement effect increases with the vacancy concentration, and the increasement of vacancy area has a better effect for the enhancement of Cu(111)/graphene/Al(111) interfacial bonding strength at the same vacancy concentration. The reason why the vacancy in graphene could significantly improve the interfacial bonding strength is that the Cu-p and Al-p state of interfacial Cu and Al atom are more delocalized and could effectively hybridize with the p states of C atom near the vacancy in graphene. In addition, the introduction of vacancy could effectively increase the phonon density of states matching degree between the interfacial Cu, Al atoms and C atoms in graphene, and thus could effectively enhance the thermal conductance across the Cu(111)/graphene/Al(111) interface.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Graphene research and applications · Thermal properties of materials · Aluminum Alloys Composites Properties
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (48)
Show source-provided references
1. Chang DX, Wang P, Zhao YY (2020) Effects of asymmetry and annealing on interfacial microstructure and mechanical properties of Cu/Al laminated composite fabricated by asymmetrical roll bonding. J Alloys Compd 815:15245310.1016/j.jallcom.2019.152453 ↗
2. Mao ZP, Xie JP, Wang AQ, Wang WY, Ma DQ, Liu P (2020) Effects of annealing temperature on the interfacial microstructure and bonding strength of Cu/Al clad sheets produced by twin-roll casting and rolling. J Mater Process Technol 285:11680410.1016/j.jmatprotec.2020.116804 ↗
3. Liu SY, Wang AQ, Tian HW, Xie JP (2019) The synergetic tensile deformation behavior of Cu/Al laminated composites prepared by twin-roll casting technology. Mater Res Express 6:01653010.1088/2053-1591/aae630 ↗
4. Beygi R, Mehrizi MZ, Verdera D, Loureiro A (2018) Influence of tool geometry on material flow and mechanical properties of friction stir welded Al–Cu bimetals. J Mater Process Technol 255:739–74810.1016/j.jmatprotec.2018.01.033 ↗
5. Wang L, Du QL, Li C, Cui XH, Zhao X, Yu HL (2019) Enhanced mechanical properties of lamellar Cu/Al composites processed via high-temperature accumulative roll bonding. Trans Nonferr Metal Soc 29:1621–163010.1016/S1003-6326(19)65069-7 ↗
6. Mao AX, Zhang JP, Yao SC, Wang AQ, Wang WY, Li Y, Qiao C, Xie JP, Jia Y (2020) The diffusion behaviors at the Cu–Al solid–liquid interface: a molecular dynamics study. Results Phys 16:10299810.1016/j.rinp.2020.102998 ↗
7. Zhang L, Wei QP, An JJ, Ma L, Zhou KC, Ye WT, Yu ZM, Gan XP, Lin CT, Luo JT (2020) Construction of 3D interconnected diamond networks in Al-matrix composite for high-efficiency thermal management. Chem Eng J 380:12255110.1016/j.cej.2019.122551 ↗
8. Cao HJ, Tan ZQ, Fan GL, Guo Q, Su YS, Li ZQ, Xiong DB (2020) Wide and fine alignment control and interface modification for high-performance thermally conductive graphite/copper composite. Compos B Eng 191:10796510.1016/j.compositesb.2020.107965 ↗
9. Cao M, Xiong DB, Yang L, Li SS, Xie YQ, Guo Q, Li ZQ, Adams H, Gu JJ, Fan TX, Zhang XH, Zhang D (2019) Ultrahigh electrical conductivity of graphene embedded in metals. Adv Funct Mater 29:201806792
10. Chu K, Wang XH, Li YB, Huang DJ, Geng ZR, Zhao XL, Liu H, Zhang H (2018) Thermal properties of graphene/metal composites with aligned graphene. Mater Des 140:85–9410.1016/j.matdes.2017.11.048 ↗
11. Eslami P, Karimi-Taheri A, Zebardast M (2013) A comparison between cold-welded and diffusion-bonded Al/Cu bimetallic rods produced by ECAE process. J. Mater. Eng. Perform. 22:3014–302310.1007/s11665-013-0591-2 ↗
12. Yousefi Mehr V, Toroghinejad MR, Rezaeian A (2014) Mechanical properties and microstructure evolutions of multilayered Al–Cu composites produced by accumulative roll bonding process and subsequent annealing. Mater. Sci. Eng. A 601:40–4710.1016/j.msea.2014.02.023 ↗
13. Kim IK, Sun IH (2013) Effect of heat treatment on the bending behavior of tri-layered Cu/Al/Cu composite plates. Mater Des 47:590–59810.1016/j.matdes.2012.12.070 ↗
14. Guo YJ, Qiao GJ, Jian WZ, Zhi XH (2010) Microstructure and tensile behavior of Cu–Al multi-layered composites prepared by plasma activated sintering. Mater Sci Eng A 527:5234–524010.1016/j.msea.2010.04.080 ↗
15. Lee C, Wei X, Kysar JW, Hone J (2008) Measurement of the elastic properties and intrinsic strength of monolayer graphene. Science 321:385–38810.1126/science.1157996 ↗
16. Cao Y, Fatemi V, Fang S, Watanabe K, Taniguchi T, Kaxiras E, Jarillo-Herrero P (2018) Unconventional superconductance in magic-angle graphene superlattices. Nature 556:43–5010.1038/nature26160 ↗
17. Dong ZL, Peng YF, Tan ZQ, Fan GL, Guo Q, Li ZQ, Xiong DB (2020) Simultaneously enhanced electrical conductivity and strength in Cu/graphene/Cu sandwiched nanofilm. Scripta Mater 187:296–30010.1016/j.scriptamat.2020.06.051 ↗
18. Chu K, Wang XH, Wang F, Li YB, Huang DJ, Liu H, Ma WL, Liu FX, Zhang H (2018) Largely enhanced thermal conductivity of graphene/copper composites with highly aligned graphene network. Carbon 127:102–11210.1016/j.carbon.2017.10.099 ↗
19. Pourmand NS, Asgharzadeh H (2020) Aluminum matrix composites reinforced with graphene: a review on production, microstructure, and properties. Crit Rev Solid State 45:289–33710.1080/10408436.2019.1632792 ↗
20. Liu P, Xie JP, Wang AQ, Ma DQ, Mao ZP (2020) First-principles prediction of enhancing graphene/Al interface bonding strength by graphene doping strategy. Appl Surf Sci 517:14604010.1016/j.apsusc.2020.146040 ↗
21. Zhang Q, Liu Y, Liao T, Zhang CL, Wu XL, Liu YS, Qurashi MS, Zheng F, Song QS, Han PD (2019) Graphene/Cu composites: electronic and mechanical properties by first-principles calculation. Mater Chem Phys 231:188–19510.1016/j.matchemphys.2018.12.026 ↗
22. Gong C, Hinojos D, Wang W, Nijem N, Shan B, Wallace RM, Cho K, Chabal YJ (2012) Metal-graphene-metal sandwich contacts for enhanced interface bonding and work function control. ACS Nano 6:5381–538710.1021/nn301241p ↗
23. Sundaram RS, Steiner M, Chiu HY, Engel M, Bol AA, Krupke R, Burghard M, Kern K, Avouris P (2011) The graphene-gold interface and its implications for nanoelectronics. Nano Lett 11:3833–383710.1021/nl201907u ↗
24. Cao M, Luo YZ, Xie YQ, Tan ZQ, Fan GL, Guo Q, Su YS, Li ZQ, Xiong DB (2019) The influence of interface structure on the electrical conductivity of graphene embedded in aluminum matrix. Adv Mater Interfaces 6:190046810.1002/admi.201900468 ↗
25. Namsani S, Singh JK (2018) Enhancement of thermal energy transport across the gold-graphene interface using nanoscale defects: a molecular dynamics study. J Phys Chem C 22:2113–212110.1021/acs.jpcc.7b09643 ↗
26. Chu K, Wang J, Liu YP, Geng ZR (2018) Graphene defect engineering for optimizing the interface and mechanical properties of graphene/copper composites. Carbon 140:112–12310.1016/j.carbon.2018.08.004 ↗
27. Li Z, Fu XD, Guo Q, Zhao L, Fan GL, Li ZQ, Xiong DB, Su YS, Zhang D (2018) Graphene quality dominated interface deformation behavior of graphene-metal composite: the defective is better. Int J Plast 111:253–26510.1016/j.ijplas.2018.07.020 ↗
28. Bouzerar G, Thebaud S, Pecorario S, Adessi C (2020) Drastic effects of vacancies on phonon lifetime and thermal conductance in graphene. J Phys Condens Mat 32:29570210.1088/1361-648X/ab7f70 ↗
29. Chu K, Wang J, Liu YP, Li YB, Jia CC, Zhang H (2019) Creating defects on graphene basal-plane toward interface optimization of graphene/CuCr composites. Carbon 143:85–9610.1016/j.carbon.2018.10.095 ↗
30. Segall MD, Lindan PJD, Probert MJ, Pickard CJ, Hasnip PJ, Clark SJ, Payne MC (2002) First-principles simulation: ideas, illustrations and the CASTEP code. J Phys: Condens Matter 14:2717–2744
31. Clark SJ, Segall MD, Pickard CJ, Hasnip PJ, Probert MJ, Refson K, Payne MC (2005) First principles methods using CASTEP. Z Kristallogr 220:567–57010.1524/zkri.220.5.567.65075 ↗
32. Vanderbilt D (1990) Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys Rev B 41:7892–789510.1103/PhysRevB.41.7892 ↗
33. Laasonen K, Pasquarello A, Car R, Lee C, Vanderbilt D (1993) Car-Parrinello molecular dynamics with vanderbilt ultrasoft pseudopotentials. Phys Rev B 47:10142–1015310.1103/PhysRevB.47.10142 ↗
34. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:386510.1103/PhysRevLett.77.3865 ↗
35. Mortazavi B, Rahaman O, Makaremi M, Dianatc A, Cunibertic G, Rabczukd T (2016) First-principles investigation of mechanical properties of silicene, germanene and stanine. Physica E 87:228–23210.1016/j.physe.2016.10.047 ↗
36. Monkhorst HJ, Pack JD (1976) Special points for Brillouin-zone integrations. Phys Rev B 13:5188–519210.1103/PhysRevB.13.5188 ↗
37. Grimme S (2006) Semiempirical GGA-type density functional constructed with a long-range dispersion correction. J Comput Chem 27:178710.1002/jcc.20495 ↗
38. Fang BC, Li JJ, Zhao NQ, Shi CS, Ma LY, He CN, He F, Liu EZ (2017) Boron doping effect on the interface interaction and mechanical properties of graphene reinforced copper matrix composite. Appl Surf Sci 425:811–82210.1016/j.apsusc.2017.07.084 ↗
39. Majumdar A, Reddy P (2004) Role of electron-phonon coupling in thermal conductance of metal-nonmetal interfaces. Appl Phys Lett 84:476810.1063/1.1758301 ↗
40. Singh P, Seong M, Sinha S (2013) Detailed consideration of the electron-phonon thermal conductance at metal-dielectric interfaces. Appl Phys Lett 102:18190610.1063/1.4804383 ↗
41. Mahan GD (2009) Kapitza thermal resistance between a metal and a nonmetal. Phys Rev B 79:07540810.1103/PhysRevB.79.075408 ↗
42. Sadasivam S, Waghmare UV, Fisher TS (2015) Electron-phonon coupling and thermal conductance at a metal-semiconductor interface: first-principles analysis. J Appl Phys 117:13450210.1063/1.4916729 ↗
43. Yan ZQ, Chen L, Yoon M, Kumar S (2016) The role of interfacial electronic properties on phonon transport in two-dimensional MoS2 on metal substrates. ACS Appl Mater Inter 8:33299–3330610.1021/acsami.6b10608 ↗
44. Tan ZW, Wang JS, Gan CK (2011) First-principles study of heat transport properties of graphene nanoribbons. Nano Lett 11:214–21910.1021/nl103508m ↗
45. Liu F, Zou R, Hu N, Ning HM, Yan C, Liu YL, Wu LK, Mo FH, Fu SY (2019) Enhancement of thermal energy transport across the graphene/h-BN heterostructure interface. Nanoscale 11:406710.1039/C8NR10468A ↗
46. Zhang J, Hong Y, Liu M, Yue Y, Xiong Q, Lorenzini G (2017) Molecular dynamics simulation of the interfacial thermal resistance between phosphorene and silicon substrate. Int J Heat Mass Transf 104:871–87710.1016/j.ijheatmasstransfer.2016.08.021 ↗
47. Sandonas LM, Cuba-Supanta G, Gutierrez R, Dianat A, Landauro CV, Cuniberti G (2017) Enhancement of thermal transport properties of asymmetric graphene/hBN nanoribbon heterojunctions by substrate engineering. Carbon 124:642–65010.1016/j.carbon.2017.09.025 ↗
48. Li M, Zhang J, Hu X, Yue Y (2015) Thermal transport across graphene/SiC interface: effects of atomic bond and crystallinity of substrate. Appl Phys A 119:415–42410.1007/s00339-015-9066-7 ↗