Hostname: page-component-78c5997874-m6dg7 Total loading time: 0 Render date: 2024-11-10T05:40:23.172Z Has data issue: false hasContentIssue false
  • English
  • Français

Extracting grain boundary motion in Cu–Al alloy from atomistic simulations

Published online by Cambridge University Press:  28 August 2020

Xiaobao Li Open the ORCID record for Xiaobao Li [Opens in a new window] ,
Hanlin Sun ,
Yuxue Pu  and
Changwen Mi
Xiaobao Li*
Affiliation:
School of Civil Engineering, Hefei University of Technology, Hefei230009, China
Hanlin Sun
Affiliation:
School of Civil Engineering, Hefei University of Technology, Hefei230009, China
Yuxue Pu
Affiliation:
School of Civil Engineering, Hefei University of Technology, Hefei230009, China
Changwen Mi*
Affiliation:
Jiangsu Key Laboratory of Engineering Mechanics, School of Civil Engineering, Southeast University, Nanjing210096, China
*
a)Address all correspondence to these authors. e-mail: xiaobaoli@hfut.edu.cn
b)e-mail: mi@seu.edu.cn
Get access

Abstract

Grain boundary (GB) motions, such as migration, sliding and rotation, have been shown to play a vital role in the mechanical performance of polycrystalline metals. Despite extensive efforts have been made on the pure polycrystalline metals, few attentions have been paid to those in alloys. In this work, taking conventional nanoscale Cu–Al binary alloy system as an example, we intend to shed some light on understanding its GB motions under shear loading by means of molecular dynamics (MD) simulations. It is found that either shear-coupled GB migration or sliding motion can be observed, depending on GB tilt angles, temperatures and Al solute concentrations. By systematical MD simulations, the Al concentration required for transition between shear-coupled migration and sliding is found to decrease with increasing tilt angles (θ ≤ 50°) at fixed temperature, whereas it switches to the opposite trend for larger tilt angles. Furthermore, the GBs migrate much slower comparing with those in pure Cu, which shows the drag effects of the Al solutes in the alloy form. Moreover, the critical stress during shear loading shows a linear dependence on 2/3 power of the temperature.

Keywords

polycrystalnanostructuresimulation
Type
Article
Information
Journal of Materials Research , Volume 35 , Issue 20 , 28 October 2020 , pp. 2701 - 2708
Check for updates
Copyright
Copyright © Materials Research Society 2020

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

Zhu, T. and Li, J.: Ultra-strength materials. Prog. Mater. Sci. 55, 710–757 (2010).CrossRefGoogle Scholar
Lim, A.T., Haataja, M., Cai, W., and Srolovitz, D.J.: Stress-driven migration of simple low-angle mixed grain boundaries. Acta Mater. 60, 1395–1407 (2012).CrossRefGoogle Scholar
Kulkarni, Y. and Asaro, R.J.: Are some nanotwinned fcc metals optimal for strength, ductility and grain stability? Acta Mater. 57, 4835–4844 (2009).CrossRefGoogle Scholar
Bezares, J., Jiao, S., Liu, Y., Bufford, D., Lu, L., Zhang, X., Kulkarni, Y., and Asaro, R.J.: Indentation of nanotwinned fcc metals: Implications for nanotwin stability. Acta Mater. 60, 4623–4635 (2012).CrossRefGoogle Scholar
Gu, X.W., Wu, Z., Zhang, Y.W., Srolovitz, D.J., and Greer, J.R.: Microstructure versus flaw: Mechanisms of failure and strength in nanostructures. Nano Lett. 13, 5703–5709 (2013).CrossRefGoogle ScholarPubMed
Wei, Y., Li, Y., Zhu, L., Liu, Y., Lei, X., Wang, G., Wu, Y., Mi, Z., Liu, J., Wang, H., and Gao, H.: Evading the strength-ductility trade-off dilemma in steel through gradient hierarchical nanotwins. Nat. Commun. 5, 3580 (2014).CrossRefGoogle ScholarPubMed
Chen, D. and Kulkarni, Y.: Entropic interactions between fluctuating twin boundaries. J. Mech. Phys. Solids 84, 59–71 (2015).CrossRefGoogle Scholar
Sansoz, F., Lu, K., Zhu, T., and Misra, A.: Strengthening and plasticity in nanotwinned metals. MRS Bull. 41, 292–297 (2016).CrossRefGoogle Scholar
Han, J., Thomas, S., and Srolovitz, D.: Grain-boundary kinetics: A unified approach. Prog. Mater. Sci. 98, 386–476 (2018).CrossRefGoogle Scholar
Zhu, Q., Cao, G., Wang, J., Chuang, D., Li, J., Zhang, Z., and Mao, S.: In situ atomistic observation of disconnection-mediated grain boundary migration. Nat. Commun. 10, 156 (2019).CrossRefGoogle ScholarPubMed
Chen, D. and Kulkarni, Y.: Atomistic study of the thermal stress due to twin boundaries. J. Appl. Mech. 82, 021005 (2015).CrossRefGoogle Scholar
Chen, D. and Kulkarni, Y.: Thermal fluctuations as a computational microscope for studying crystalline interfaces: A mechanistic perspective. J. Appl. Mech. 84, 121001 (2017).CrossRefGoogle Scholar
Lu, K.: Stabilizing nanostructures in metals using grain and twin boundary architectures. Nat. Rev. Mater. 1, 16019 (2016).CrossRefGoogle Scholar
Hall, E.O.: The deformation and ageing of mild steel: III discussion of results. Proc. Phys. Soc. Sect. A 64, 747–753 (1951).CrossRefGoogle Scholar
Petch, N.J.: The cleavage strength of polycrystals. J. Iron Steel Inst. 173, 25–28 (1953).Google Scholar
Cahn, J. and Taylor, J.: A unified approach to motion of grain boundaries, relative tangential translation along grain boundaries, and grain rotation. Acta Mater. 52, 4887–4898 (2004).CrossRefGoogle Scholar
Cahn, J., Mishin, Y., and Suzuki, A.: Duality of dislocation content of grain boundaries. Philos. Mag. 86, 3965–3980 (2006).CrossRefGoogle Scholar
Cahn, J., Mishin, Y., and Suzuki, A.: Coupling grain boundary motion to shear deformation. Acta Mater. 54, 4953–4975 (2006).CrossRefGoogle Scholar
Mishin, Y., Suzuki, A., Uberuaga, B., and Voter, A.F.: Stick-slip behavior of grain boundaries studied by accelerated molecular dynamics. Phys. Rev. B 75, 224101 (2007).CrossRefGoogle Scholar
Homer, E.R., Foiles, S.M., Holm, E.A., and Olmsted, D.L.: Phenomenology of shear-coupled grain boundary motion in symmetric tilt and general grain boundaries. Acta Mater. 61, 1048–1060 (2013).CrossRefGoogle Scholar
Mompiou, F., Caillard, D., and Legros, M.: Grain boundary shear migration coupling – I. In situ TEM straining experiments in Al polycrystals. Acta Mater. 57, 2198–2209 (2009).CrossRefGoogle Scholar
Rajabzadeh, A., Mompiou, F., Legros, M., and Combe, N.: Elementary mechanisms of shear-coupled grain boundary migration. Phys. Rev. Lett. 110, 265507 (2013).CrossRefGoogle ScholarPubMed
Combe, N., Mompiou, F., and Legros, M.: Disconnections kinks and competing modes in shear-coupled grain boundary migration. Phys. Rev. B 93, 024109 (2016).CrossRefGoogle Scholar
Thomas, S., Chen, K., Han, J., Purohit, P., and Srolovitz, D.: Reconciling grain growth and shear-coupled grain boundary migration. Nat. Commun. 8, 1764 (2017).CrossRefGoogle ScholarPubMed
Wang, Z., Li, Q., Li, Y., Huang, L., Lei, L., Dao, M., Li, J., Suresh, S., and Shan, Z.: Sliding of coherent twin boundaries. Nat. Commun. 8, 1108 (2017).CrossRefGoogle ScholarPubMed
Molodov, D.A., Czubayko, U., Gottstein, G., and Shvindlerman, L.S.: On the effect of purity and orientation on grain boundary motion. Acta Metall. 46, 553–564 (1998).Google Scholar
Elsener, A., Politano, O., Derlet, P.M., and Swygenhoven, H.V.: Variable-charge method applied to study coupled grain boundary migration in the presence of oxygen. Acta Mater. 57, 1988–2001 (2009).CrossRefGoogle Scholar
Mendelev, M.I. and Srolovitz, D.J.: Impurity effects on grain boundary migration. Model. Simul. Mater. Sci. Eng. 10, 045017 (2002).CrossRefGoogle Scholar
Sun, H. and Deng, C.: Adapted solute drag model for impurity-controlled grain boundary motion. J. Mater. Res. 29, 1369–1375 (2014).CrossRefGoogle Scholar
Chen, D., Ghoneim, T., and Kulkarni, Y.: Effect of pinning particles on grain boundary motion from interface random walk. Appl. Phys. Lett. 111, 161606 (2017).CrossRefGoogle Scholar
Huang, S., Chen, D., McDowell, D.L., and Zhu, T.: Hydrogen embrittlement of grain boundaries in nickel: An atomistic study. NPJ Comput. Mater. 3, 28 (2017).CrossRefGoogle Scholar
Nahhas, M.K. and Groh, S.: Atomistic modeling of grain boundary behavior under shear conditions in magnesium and magnesium-based binary alloys. J. Phys. Chem. Solids 113, 108–118 (2018).CrossRefGoogle Scholar
Sergueeva, A.V., Mara, N.A., and Mukherjee, A.K.: Grain boundary sliding in nanomaterials at elevated temperatures. J. Mater. Sci. 42, 1433–1438 (2007).CrossRefGoogle Scholar
Poletaev, G., Zorya, I., and Rakitin, R.: Molecular dynamics study of migration mechanism of triple junctions of tilt boundaries in fcc metals. Comp. Mater. Sci. 148, 184–189 (2018).CrossRefGoogle Scholar
Thomas, S.L., Wei, C., Han, J., Xiang, Y., and Srolovitz, D.J.: Disconnection description of triple-junction motion. Proc. Natl. Acad. Sci. USA 116, 8756–8765 (2019).CrossRefGoogle ScholarPubMed
Frolov, T., Olmsted, D.L., Asta, M., and Mishin, Y.: Structural phase transformations in metallic grain boundaries. Nat Commun. 4, 1899 (2013).CrossRefGoogle ScholarPubMed
Kim, H.-J., Lee, J. Y., Paik, K.-W., Koh, K.W., Won, J., Choe, S., Lee, J., Moon, J.T., and Park, Y.J.: Effects of Cu/Al intermetallic compound (IMC) on copper wire and aluminum pad bondability. IEEE Trans. Compon. Packaging Technol. 26, 367–374 (2003).Google Scholar
Ivanov, V.A. and Mishin, Y.: Dynamics of grain boundary motion coupled to shear deformation: An analytical model and its verification by molecular dynamics. Phys. Rev. B 78, 064106 (2008).CrossRefGoogle Scholar
Chen, D., Xu, S., and Kulkarni, Y.: Atomistic mechanism for vacancy-enhanced grain boundary migration. Phys. Rev. Mater. 4, 033602 (2020).CrossRefGoogle Scholar
Plimpton, S.J.: Fast parallel algorithms for short-range molecular dynamics. J. Comp. Phys. 117, 1–19 (1995).CrossRefGoogle Scholar
Stukowski, A.: Visualization and analysis of atomistic simulation data with OVITO – the open visualization tool. Model. Simul. Mater. Sci. Eng. 18, 015012 (2010).CrossRefGoogle Scholar
Nahhas, M.K. and Groh, S.: Interatomic potential for the Al–Cu system. Phys. Rev. B 83, 054116 (2011).Google Scholar
Chen, D. and Kulkarni, Y.: Elucidating the kinetics of twin boundaries from thermal fluctuations. MRS Commun. 4, 241–244 (2013).CrossRefGoogle Scholar
Trautt, Z.T. and Upmanyu, M.: Direct two-dimensional calculations of grain boundary stiffness. Scr. Mater. 86, 5530 (2001).Google Scholar
Supplementary material: File

Li et al. Supplementary Materials

Li et al. Supplementary Materials

Download Li et al. Supplementary Materials(File)
File 16.8 MB