Effect of temperature on near-surface microstructural evolution in nanocrystalline metal under shear stress

Abstract

Molecular dynamics simulations were used to investigate the temperature effect in the microstructural evolution of nanocrystalline Al-Mg-Si alloy under different pressures and velocities. A deformation mechanism map is proposed through quantitative characterization of the microstructural evolution. This map provides a “phase diagram” illustrating the elastic-plastic transition, stacking faults (SFs), grain refinement, and shear layer formation under different temperatures and loads. Changes in temperature alter SFs motion and microstructural integrity. SFs appear in the form of single trace line (300 K) and multiple parallel lines (77 K), respectively. Compared to 300 K, the rotation and slip motion of grains in the sample are restricted at 77 K, making it difficult for the microstructure to rearrange. Under external loading, the degree of grain refinement is greater at 77 K (up to 13.2% refinement) compared to the refinement at 300 K (maximum ∼8.3%). This leads to the generation of a greater number of grain boundaries (GBs) and SFs. Additionally, there is a significant variation in the special GBs (represented by 23) with a relatively high overall content. A sudden drop in integrity occurs at a pressure of 10⁵ atm. And the deformation at the highest velocity recovers to almost the same low level as at the lowest velocity.

Keywords

nanocrystalline aluminum alloys / microstructural evolution / dry sliding / temperature effect / molecular dynamics

References

[1] AzushimaATribology in sheet rolling technology [M], 2015, Switzerland, Springer Cham: 101123

[2] MenezesP, NosonovskyM, IngoleS, et al. Tribology for scientists and engineers [M], 2013, New York, Springer: 2155

[3] CaoY, NiS, LiaoX-z, et al. . Structural evolutions of metallic materials processed by severe plastic deformation [J]. Materials Science and Engineering R: Reports, 2018, 133: 1-59

[4] LiZ-d, KongC, YuH-liang. Abnormal grain refinement and synergistic enhancement of strength and plasticity of high-purity nickel via cycle skin-pass rolling deformation [J]. Metallurgical and Materials Transactions A, 2023, 54(7): 2525-2531

[5] BowdenF P, ChildsT H C. Friction and deformation of metals at extremely low temperatures [J]. Nature, 1968, 219(5161): 1333-1335

[6] ZhaoS-t, ZhangR-p, YuQ, et al. . Cryoforged nanotwinned titanium with ultrahigh strength and ductility [J]. Science, 2021, 373(6561): 1363-1368

[7] LI Zhi-de, GU Hao, LUO Kai-guang, et al. Achieving high strength and tensile ductility in pure nickel by cryorolling with subsequent low-temperature short-time annealing [J]. Engineering, 2023. DOI: https://doi.org/10.1016/j.eng.2023.01.019.

[8] VarshniY P. Temperature dependence of the elastic constants [J]. Physical Review B, 1970, 2(10): 3952-3958

[9] HaglundA, KoehlerM, CatoorD, et al. . Polycrystalline elastic moduli of a high-entropy alloy at cryogenic temperatures [J]. Intermetallics, 2015, 58: 62-64

[10] ThorntonR, SlatterT, GhadbeigiH. Effects of deep cryogenic treatment on the dry sliding wear performance of ferrous alloys [J]. Wear, 2013, 305(1–2): 177-191

[11] GaoY-r, LiH-x, ZhaoD-y, et al. . Cryogenic friction behavior of aluminum alloys sheets under dry contact condition [J]. Tribology International, 2023, 180: 108227

[12] StoyanovP, HarringtonK M, FryeA. Insights into the tribological characteristic of Cu-based coatings under extreme contact conditions [J]. JOM, 2020, 72(6): 2191-2197

[13] XiG-q, ZhangJ, LuoY, et al. . Study on the twinning/de-twining behavior of different types of twin-twin interaction via experiments and molecular dynamics simulation [J]. Metals and Materials International, 2023, 29(4): 994-1006

[14] AnK-y, OuX-q, AnX-l, et al. . Effects of tensile temperatures on phase transformations in zirconium by molecular dynamics simulations [J]. Journal of Central South University, 2021, 28(7): 1932-1945

[15] LeiG, ZhangY, GaoH-t, et al. . Nanotribological behavior of CuCoCrFeNi high-entropy alloys at cryogenic temperature: A molecular dynamics study [J]. Journal of Applied Physics, 2023, 133(15): 155901

[16] Vijay ReddyK, PalS. Structural evolution and dislocation behaviour during nano-rolling process of FCC metals: A molecular dynamics simulation based investigation [J]. Journal of Applied Physics, 2019, 1259095101

[17] StephanS, DygaM, UrbassekH M, et al. . The influence of lubrication and the solid-fluid interaction on thermodynamic properties in a nanoscopic scratching process [J]. Langmuir, 2019, 355116948-16960

[18] EderS J, Rodríguez RipollM, Cihak-BayrU, et al. . Unraveling and mapping the mechanisms for near-surface microstructure evolution in CuNi alloys under sliding [J]. ACS Applied Materials & Interfaces, 2020, 12(28): 32197-32208

[19] EderS J, GrützmacherP G, SpengerT, et al. . Experimentally validated atomistic simulation of the effect of relevant grinding parameters on work piece topography, internal stresses, and microstructure [J]. Friction, 2021, 10(4): 1-22

[20] ZhengX, ZhuH-t, KosasihB, et al. . A molecular dynamics simulation of boundary lubrication: The effect of n-alkanes chain length and normal load [J]. Wear, 2013, 301(1–2): 62-69

[21] TranA S, FangT-h, TsaiL R, et al. . Friction and scratch characteristics of textured and rough surfaces using the quasi-continuum method [J]. Journal of Physics and Chemistry of Solids, 2019, 126180-188

[22] TaT D, LeH M, TieuA K, et al. . Reactive molecular dynamics study of hierarchical tribochemical lubricant films at elevated temperatures [J]. ACS Applied Nano Materials, 2020, 3(3): 2687-2704

[23] TaT D, TieuA K, TranB H. Molecular dynamics simulations of nanolubricant films of alkali glasses under sliding asperity contacts [J]. ACS Applied Nano Materials, 2021, 4(10): 11210-11220

[24] GuanX, LiangA, BranicioP S. High pressure shear induced microstructural evolution in nanocrystalline aluminum [J]. Computational Materials Science, 2022, 203: 111105

[25] EderS J, GrützmacherP G, Rodríguez RipollM, et al. . Does speed kill or make friction better? —Designing materials for high velocity sliding [J]. Applied Materials Today, 2022, 29101588

[26] PlimptonS. Fast parallel algorithms for short-range molecular dynamics [J]. Journal of Computational Physics, 1995, 117(1): 1-19

[27] JelinekB, GrohS, HorstemeyerM F, et al. . Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys [J]. Physical Review B, 2012, 85(24): 245102

[28] StukowskiA. Visualization and analysis of atomistic simulation data with OVITO-the open visualization tool [J]. Modelling and Simulation in Materials Science and Engineering, 2010, 181015012

[29] BachmannF, HielscherR, SchaebenH. Texture analysis with MTEX-free and open source software toolbox [J]. Solid State Phenomena, 2010, 16063-68

[30] NolzeG, HielscherR. Orientations-perfectly colored [J]. Journal of Applied Crystallography, 2016, 49(5): 1786-1802

[31] PanzarinoJ F, RupertT J. Tracking microstructure of crystalline materials: A post-processing algorithm for atomistic simulations [J]. JOM, 2014, 66(3): 417-428

[32] GreinerC, LiuZ-l, SchneiderR, et al. . The origin of surface microstructure evolution in sliding friction [J]. Scripta Materialia, 2018, 15363-67

[33] ChenX, SchneiderR, GumbschP, et al. . Microstructure evolution and deformation mechanisms during high rate and cryogenic sliding of copper [J]. Acta Materialia, 2018, 161: 138-149

[34] RuebelingF, XuY, RichterG, et al. . Normal load and counter body size influence the initiation of microstructural discontinuities in copper during sliding [J]. ACS Applied Materials & Interfaces, 2021, 13(3): 4750-4760

[35] XuY-l, BalintD S, GreinerC, et al. . On the origin of plasticity-induced microstructure change under sliding contacts [J]. Friction, 2023, 11(3): 473-488

[36] RupertJ, GianolaS, GanY, et al. . Experimental observations of stress-driven grain boundary migration [J]. Science, 2009, 326(5960): 1686-1690

[37] DuJ-p, WangY-j, LoY C, et al. . Mechanism transition and strong temperature dependence of dislocation nucleation from grain boundaries: An accelerated molecular dynamics study [J]. Physical Review B, 2016, 94(10): 104110

[38] KreycaJ, KozeschnikE. Analysis of the temperature and strain-rate dependences of strain hardening [J]. Metallurgical and Materials Transactions A, 2018, 49118-21

[39] ZhuT, LiJ, SamantaA, et al. . Temperature and strain-rate dependence of surface dislocation nucleation [J]. Physical Review Letters, 2008, 100(2): 025502

[40] PanzarinoJ F, PanZ-l, RupertT J. Plasticity-induced restructuring of a nanocrystalline grain boundary network [J]. Acta Materialia, 2016, 1201-13