Skip to main content
SpringerLink
Log in

The effects of grain size and temperature on mechanical properties of CoCrNi medium-entropy alloy

  • Original Paper
  • Published:
Journal of Molecular Modeling Aims and scope Submit manuscript

Abstract

Context

The mechanical properties and deformation mechanisms of CoCrNi medium-entropy alloy are studied through molecular dynamics simulations. The effects of temperature and average grain size on the elastic modulus, Poisson’s ratio, yield stress, and maximum flow stress are investigated.

Methods

The constant pressure molecular dynamics method is used to calculate the elastic modulus and Poisson’s ratio of the alloy at different temperatures and average grain sizes. Simple tension simulations are conducted to determine the yield stress and maximum flow stress as a function of average grain size. The study also analyzes the dislocation behavior near grain boundaries at different temperatures using molecular dynamics simulations. The Hall-Petch and inverse Hall-Petch relationships are employed to describe the grain size–dependent deformation behavior of the alloy.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Fig. 1
Fig. 2
Fig. 3
Fig. 4
Fig. 5
Fig. 6
Fig. 7
Fig. 8
Fig. 9
Fig. 10
Fig. 11
Fig. 12
Fig. 13
Fig. 14
Fig. 15
Fig. 16
Fig. 17

Similar content being viewed by others

Data availability

The data that support the findings of this study are available from the corresponding author upon reasonable request.

References

  1. Li ZZ, Zhao ST, Ritchie RO et al (2019) Mechanical properties of high-entropy alloys with emphasis on face-centered cubic alloys. Prog Mater Sci 102:296–345

    CAS  Google Scholar 

  2. George EP, Curtin WA, Tasan CC (2020) High entropy alloys: a focused review of mechanical properties and deformation mechanisms. Acta Mater 188:435–474

    CAS  Google Scholar 

  3. Ding QQ, Zhang Y, Chen X et al (2019) Tuning element distribution, structure and properties by composition in high-entropy alloys. Nature 574:223–227

    CAS  PubMed  Google Scholar 

  4. Lei ZF, Liu XJ, Wu Y et al (2018) Enhanced strength and ductility in a high-entropy alloy via ordered oxygen complexes. Nature 563:546–550

    CAS  PubMed  Google Scholar 

  5. Zhang J, Li WY, Qin RQ et al (2022) An atomic insight into the stoichiometry effect on the tribological behaviors of CrCoNi medium-entropy alloy. Appl Surf Sci 593:153391

  6. Zhang Y, Zuo TT, Tang Z et al (2014) Microstructures and properties of high-entropy alloys. Prog Mater Sci 61:1–93

    Google Scholar 

  7. Miracle DB, Senkov ON (2017) A critical review of high entropy alloys and related concepts. Acta Mater 122:448–511

    Google Scholar 

  8. Yeh JW, Chen SK, Lin SJ et al (2004) Nanostructured high-entropy alloys with multiple principal elements: novel alloy design concepts and outcomes. Adv Eng Mater 6:299–303

    CAS  Google Scholar 

  9. Quek SS, Chooi ZH, Wu Z et al (2016) The inverse Hall-Petch relation in nanocrystalline metals: a discrete dislocation dynamics analysis. J Mech Phys Solids 88:252–266

    CAS  Google Scholar 

  10. Voyiadjis GZ, Yaghoobi M (2015) Large scale atomistic simulation of size effects during nanoindentation: dislocation length and hardness. Mater Sci Eng A 634:20–31

    CAS  Google Scholar 

  11. Tang QH, Huang Y, Huang YY et al (2015) Hardening of an Al0.3CoCrFeNi high entropy alloy via high-pressure torsion and thermal annealing. Mater Lett 151:126–129

    CAS  Google Scholar 

  12. Chuang MH, Tsai MH, Tsai CW et al (2013) Intrinsic surface hardening and precipitation kinetics of Al0.3CrFe1.5MnNi0.5 multi-component alloy. J Alloys Compd 551:12–18

    CAS  Google Scholar 

  13. Gludovatz B, Hohenwarter A, Catoor D et al (2014) A fracture-resistant high-entropy alloy for cryogenic applications. Science 345:1153

    CAS  PubMed  Google Scholar 

  14. Qiu XW (2013) Microstructure and properties of AlCrFeNiCoCu high entropy alloy prepared by powder metallurgy. J Alloys Compd 555:246–249

    CAS  Google Scholar 

  15. Manzoni AM, Haas S, Kropf H, Duarte J, Cakir CT, Dubois F, Többens D, Glatzel U (2020) Temperature evolution of lattice misfit in Hf and Mo variations of the Al10Co25Cr8Fe15Ni36Ti6 compositionally complex alloy. Scr Mater 188:74–79

    CAS  Google Scholar 

  16. Tsau CH, Yang YC, Lee CC et al (2012) The low electrical resistivity of the high-entropy alloy oxide thin films. Procedia Eng 36:246–252

    CAS  Google Scholar 

  17. Lu CY, Niu LL, Chen NJ et al (2016) Enhancing radiation tolerance by controlling defect mobility and migration pathways in multicomponent single-phase alloys. Nat Commun 7:13564

  18. Zhu WW, Zhao CC, Zhang YW et al (2020) Achieving exceptional wear resistance in a compositionally complex alloy via tuning the interfacial structure and chemistry. Acta Mater 188:697–710

    CAS  Google Scholar 

  19. Zhang Y, Yang X, Liaw PK (2012) Alloy design and properties optimization of high-entropy alloys. JOM: J Miner Met Mater Soc 64:830–838

    CAS  Google Scholar 

  20. Wei DX, Gong W, Tsuru T et al (2022) Mechanical behaviors of equiatomic and near-equiatomic face-centered-cubic phase high-entropy alloys probed using in situ neutron diffraction. Int J Plast 158:103417

  21. Zheng CW, Wang Y, Jin JS et al (2022) Recrystallization and grain growth behavior of variously deformed CoCrFeMnNi high-entropy alloys: microstructure characterization and modeling. J Mater Res Technol-JMR&T 20:2277–2292

    CAS  Google Scholar 

  22. Xu Q, Guan HQ, Huang SS et al (2022) Comparative study of vacancy cluster formation in pure Ni, CoCrNi, and CoCrFeNi with a CoCrFeMnNi multicomponent system. J Alloys Compd 918:165747

  23. Cantor B, Chang ITH, Knight P (2004) Microstructural development in equiatomic multicomponent alloys. Mater Sci Eng A 375/377:213–218

    Google Scholar 

  24. Wu Z, Bei H, Otto F et al (2014) Recovery, recrystallization, grain growth and phase stability of a family of FCC-structured multi-component equiatomic solid solution alloys. Intermetallics 46:131–140

    CAS  Google Scholar 

  25. Wu Z, Bei H, Pharr GM et al (2014) Temperature dependence of the mechanical properties of equiatomic solid solution alloys with face-centered cubic crystal structures. Acta Mater 81:428–441

    CAS  Google Scholar 

  26. Gan B, Wheeler JM et al (2019) Superb cryogenic strength of equiatomic CrCoNi derived from gradient hierarchical microstructure. J Mater Sci Technol 35:957-961

    CAS  Google Scholar 

  27. Xie D, Feng R, Liaw PK et al (2020) Tensile creep behavior of an equiatomic CoCrNi medium entropy alloy. Intermetallics 121:106775

    CAS  Google Scholar 

  28. Tirunilai AS, Hanemann T, Reinhart C et al (2020) Comparison of cryogenic deformation of the concentrated solid solutions CoCrFeMnNi, CoCrNi and CoNi. Mater Sci Eng A 783:139290

  29. He TW, Qi YM, Ji YZ et al (2023) Grain boundary segregation-induced strengthening-weakening transition and its ideal maximum strength in nanopolycrystalline FeNiCrCoCu high-entropy alloys. Int J Mech Sci 238:107828

  30. An FC, Hou JH, Liu JK et al (2023) Deformable κ phase induced deformation twins in a CoNiV medium entropy alloy. Int J Plast 160:103509

  31. Zhang YY, Zhang ZB, Yao W et al (2022) Microstructure, mechanical properties and corrosion resistance of high-level hard Nb-Ta-W and Nb-Ta-W-Hf multi-principal element alloy thin films. J Alloys Compd 920:166000

  32. Singh SK, Parashar A (2022) Effect of lattice distortion and grain size on the crack tip behaviour in Co-Cr-Cu-Fe-Ni under mode-I and mode-II loading. Eng Fract Mech 274:108809

  33. Fu ZQ, Lavernia EJ et al (2016) Microstructure and strengthening mechanisms in an FCC structured single-phase nanocrystalline Co25Ni25Fe25Al7.5Cu17.5 high-entropy alloy. Acta Mater 107:59–71

    CAS  Google Scholar 

  34. Yoshida S, Bhattacharjee T et al (2017) Friction stress and Hall-Petch relationship in CoCrNi equi-atomic medium entropy alloy processed by severe plastic deformation and subsequent annealing. Scr Mater 134:33–36

    CAS  Google Scholar 

  35. Sathiyamoorthi P, Moon J, Bae JW et al (2019) Superior cryogenic tensile properties of ultrafine-grained CoCrNi medium-entropy alloy produced by high-pressure torsion and annealing. Scr Mater 163:152–156

    CAS  Google Scholar 

  36. Jia L, Fang QH, Liu B et al (2018) Transformation induced softening and plasticity in high entropy alloys. Acta Mater 147:35–41

    Google Scholar 

  37. Li W, Fan HD, Tang J et al (2019) Effects of alloying on deformation twinning in high entropy alloys. Mater Sci Eng A 763:138143.1–138143.8

    Google Scholar 

  38. Yan DS, Yun Z, Li JJ (2023) Twin boundary spacing and loading direction dependent tensile deformation of nano-twinned Al10(CrCoFeNi)90 high-entropy alloy: an atomic study. Int J Mech Sci 242:108026

  39. Sansoz F, Ke X (2022) Hall-Petch strengthening limit through partially active segregation in nanocrystalline Ag-Cu alloys. Acta Mater 225:117560

  40. Liu YP, Yang F, Zhang X et al (2022) Crack propagation in gradient nano-grained metals with extremely small grain size based on molecular dynamic simulations. Int J Fract 233:71–83

    Google Scholar 

  41. Wu D, Chen KG, Zhu YX et al (2021) Unveiling grain size effect on shock-induced plasticity and its underlying mechanisms in nano-polycrystalline Ta. Mech Mater 160:103952

  42. Wu B, Fu H, Zhou XY et al (2021) Severe plastic deformation-produced gradient nanostructured copper with a strengthening-softening transition. Mater Sci Eng A 819:141495

  43. Choi WM, Jo YH, Sohn SS et al (2018) Understanding the physical metallurgy of the CoCrFeMnNi high-entropy alloy: an atomistic simulation study. Npj Comput Mater 4:1–9

    CAS  Google Scholar 

  44. Xie ZL, Graule M, Orlovskaya N et al (2014) Novel high pressure hexagonal OsB2 by mechanochemistry. J Solid State Chem 215:16–21

    CAS  Google Scholar 

  45. Han B, Zhang C, Shi MX (2022) Molecular dynamics simulations of nanoindentation of CuNi alloy. Int J Appl Mech 14:2250011

  46. Zhang C, Shi MX (2023) Effect of Ni content and crystallographic orientation on mechanical properties of single-crystal (CoCr)100-x Ni x medium-entropy alloy. Model Simul Mater Sci Eng 31:035003

  47. Stukowski A (2010) Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool. Model Simul Mater Sci Eng 18:015012

    Google Scholar 

  48. Stukowski A, Albe K (2010) Extracting dislocations and non-dislocation crystal defects from atomistic simulation data. J Geophys Res: Atmospheres 119:085001

    Google Scholar 

  49. Stukowski A (2012) Structure identification methods for atomistic simulations of crystalline materials. Model Simul Mater Sci Eng 20:045021

    Google Scholar 

  50. Brown D, Clarke J (1991) Molecular dynamics simulation of an amorphous polymer under tension. 1. Phenomenology. Macromolecules 24:2075–2082

    CAS  Google Scholar 

  51. Zhao SS, Lin XP, Chai T et al (2020) The strain accommodation of grain boundary and deformation mechanism of directionally solidified Mg alloy. Mater Sci Eng A 782:139272

    CAS  Google Scholar 

  52. Li D, Dong H, Wu K et al (2020) Effects of cooling after rolling and heat treatment on microstructures and mechanical properties of Mo-Ti microalloyed medium carbon steel. Mater Sci Eng A 773:138808

    CAS  Google Scholar 

  53. Liang H, Guan S, Li X et al (2019) Microstructure evolution, densification behavior and mechanical properties of nano-HfB2 sintered under high pressure. Ceram Int 45:7885–7893

    CAS  Google Scholar 

  54. Voigt W, Fernandez EP, Hsia SL (1970) Transformation of testosterone into 17β-hydroxy-5β-androstan-3-one by Rana esculenta skeletal muscle. J Biol Chem 245:5594–5599

    CAS  PubMed  Google Scholar 

  55. Avellaneda M (1987) Optimal bounds and microgeometries for elastic two-phase composites. SIAM J Appl Math 47:1216–1228

    Google Scholar 

  56. Hill R (1952) The elastic behaviour of a crystalline aggregate. Proc Phys Soc 65:349–354

    Google Scholar 

  57. Zhou K, Liu B, Yao Y et al (2014) Effects of grain size and shape on mechanical properties of nanocrystalline copper investigated by molecular dynamics. Mater Sci Eng A 615:92–97

    CAS  Google Scholar 

  58. Hall EO (1951) The deformation and ageing of mild steel: III discussion of results. Proc Phys Soc B 64:747–753

    Google Scholar 

  59. Yoshida S, Bhattacharjee T, Bai Y et al (2017) Friction stress and Hall-Petch relationship in CoCrNi equi-atomic medium entropy alloy processed by severe plastic deformation and subsequent annealing. Scripta Mater 134:33–36

    CAS  Google Scholar 

  60. Ding J, Tian Y, Wang L et al (2019) Micro-mechanism of the effect of grain size and temperature on the mechanical properties of polycrystalline TiAl. Comput Mater Sci 158:76–87

    CAS  Google Scholar 

  61. Michels A, Krill CE, Ehrhardt H et al (1999) Modelling the influence of grain-size-dependent solute drag on the kinetics of grain growth in nanocrystalline materials. Acta Mater 47:2143–2152

    CAS  Google Scholar 

Download references

Funding

The authors received support from the National Natural Science Foundation of China (Grant No. 11472229).

Author information

Authors and Affiliations

  1. Applied Mechanics and Structure Safety Key Laboratory of Sichuan Province, School of Mechanics and Aerospace, Southwest Jiaotong University, Chengdu, 610031, China

    Can Zhang, Ben Han & Mingxing Shi

Authors
  1. Can Zhang
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Ben Han
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Mingxing Shi
    View author publications

    You can also search for this author in PubMed Google Scholar

Contributions

Author Contributions Statement Can Zhang: Conceptualization, Methodology, Software, Writing - original draft. Ben Han: Conceptualization, Software. Mingxing Shi: Conceptualization, Methodology, Supervision, Writing – review & editing.

Corresponding author

Correspondence to Mingxing Shi.

Ethics declarations

Ethics approval

We did not perform any experiments when preparing this article, so neither ethics review nor informed consent was necessary.

Competing interests

The authors declare no competing interests.

Additional information

We the undersigned declare that this manuscript is original, has not been published before, and is not currently being considered for publication elsewhere.

We confirm that the manuscript has been read and approved by all named authors and that there are no other persons who satisfied the criteria for authorship but are not listed. We further confirm that the order of authors listed in the manuscript has been approved by all of us.

We understand that the corresponding author is the sole contact for the editorial process. He is responsible for communicating with the other authors about progress, submissions of revisions, and final approval of proofs.

Publisher's note

Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.

Rights and permissions

Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Zhang, C., Han, B. & Shi, M. The effects of grain size and temperature on mechanical properties of CoCrNi medium-entropy alloy. J Mol Model 29, 104 (2023). https://doi.org/10.1007/s00894-023-05502-x

Download citation

  • Received:

  • Accepted:

  • Published:

  • DOI: https://doi.org/10.1007/s00894-023-05502-x

Keywords

Search

Navigation