Molecular dynamics simulation-based representation of intergranular fracture processes in austenitic steel
Source abstract
Abstract
In this paper, the propagation behavior of grain boundary crack in austenitic steel at different temperatures is investigated by molecular dynamics simulation. The evolution of microstructure and dislocations during crack propagation is observed. As the temperature increases, the peak dislocation density of the system increases and the time of dislocation nucleation advances (the time at which the strain is 0% is defined as 0 ps). However, the dislocation variation at 873 K does not follow this pattern, which may be related to the diffuse distribution of disordered atoms. Additionally, the crack propagation can be divided into three stages: (I) passivation, (II) rapid extension and (III) fracture. The crack propagation rate is negatively correlated with the peak dislocation density in stage I. As the temperature increases, the crack propagation manner undergoes a transformation process of brittle, ductile–brittle mixture, and ductile. The fracture mode and crystal plastic deformation form are predicted using Rice criterion and Tadmor-Hai criterion, respectively. It is indicated that the theoretical predictions are consistent with the simulation results.Graphical abstract
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Research context
OpenAlex topics: Material Properties and Failure Mechanisms · Fatigue and fracture mechanics · Microstructure and Mechanical Properties of Steels
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References (35)
Show source-provided references
1. W.G. Johnston, J.J. Gilman, Dislocation velocities, dislocation densities, and plastic flow in lithium fluoride crystals. J. Appl. Phys. 30, 129–144 (1959). https://doi.org/10.1063/1.173512110.1063/1.1735121 ↗
2. S.F. Anis, M. Koyama, S. Hamada, H. Noguchi, Mode I fatigue crack growth induced by strain-aging in precipitation-hardened aluminum alloys. Theor. Appl. Fract. Mech. 104, 102340 (2019). https://doi.org/10.1016/j.tafmec.2019.10234010.1016/j.tafmec.2019.102340 ↗
3. W. Zhang, X. Wang, Y. Wang, X. Yu, Y. Gao, Z. Feng, Type IV failure in weldment of creep resistant ferritic alloys: II. Creep fracture and lifetime prediction. J. Mech. Phys. Solids 134, 103775 (2020). https://doi.org/10.1016/j.jmps.2019.10377510.1016/j.jmps.2019.103775 ↗
4. M. Lu, F. Wang, X. Zeng, W. Chen, J. Zhang, Cohesive zone modeling for crack propagation in polycrystalline NiTi alloys using molecular dynamics. Theor. Appl. Fract. Mech. 105, 102402 (2020). https://doi.org/10.1016/j.tafmec.2019.10240210.1016/j.tafmec.2019.102402 ↗
5. J.R. Rice, Dislocation nucleation from a crack tip: an analysis based on the Peierls concept. J. Mech. Phys. Solids 40, 239–271 (1992). https://doi.org/10.1016/S0022-5096(05)80012-210.1016/S0022-5096(05)80012-2 ↗
6. E.B. Tadmor, S. Hai, A Peierls criterion for the onset of deformation twinning at a crack tip. J. Mech. Phys. Solids. 51, 765–793 (2003). https://doi.org/10.1016/S0022-5096(03)00005-X10.1016/S0022-5096(03)00005-X ↗
7. S.G. Roberts, P.B. Hirsch, A.S. Booth, M. Ellis, F.C. Serbena, Dislocations, cracks and brittleness in single crystals. Phys. Scr. T49, 420–426 (1993). https://doi.org/10.1088/0031-8949/1993/T49B/00610.1088/0031-8949/1993/T49B/006 ↗
8. P.B. Hirsch, S.G. Roberts, Comment on the brittle-to-ductile transition: a cooperative dislocation generation instability; dislocation dynamics and the strain-rate dependence of the transition temperature. Acta Mater. 44, 2361–2371 (1996). https://doi.org/10.1016/1359-6454(95)00363-010.1016/1359-6454(95)00363-0 ↗
9. H. Wang, D.S. Xu, R. Yang, Atomic modeling of crack initiation on twin boundaries in α-titanium under external tensile loading along various orientations. Philos. Mag. Lett. 94, 779 (2014). https://doi.org/10.1080/09500839.2014.97736510.1080/09500839.2014.977365 ↗
10. H.N. Wu, D.S. Xu, H. Wang, R. Yang, Molecular dynamics simulation of tensile de-formation and fracture of γ-TiAl with and without surface defects. J. Mater. Sci. Technol. 32, 1033 (2016). https://doi.org/10.1016/j.jmst.2015.12.00110.1016/j.jmst.2015.12.001 ↗
11. A. Tu, C. Teng, H. Wang, D. Xu, Y. Fu, Z. Ren, Molecular dynamics simulation of the structure and deformation behavior of γ/α2 interface in TiAl alloys. Acta Metall. Sin. 55, 291–298 (2019). https://doi.org/10.11900/0412.1961.2018.0018210.11900/0412.1961.2018.00182 ↗
12. Y. Zhou, Z. Yang, Z. Lu, Dynamic crack propagation in copper bicrystals grain boundary by atomistic simulation. Mater. Sci. Eng. A 599, 116–124 (2014). https://doi.org/10.1016/j.msea.2014.01.07010.1016/j.msea.2014.01.070 ↗
13. V. Yamakov, E. Saether, D.R. Phillips, E.H. Glaessgen, Molecular-dynamics simulation-based cohesive zone representation of intergranular fracture processes in aluminum. J. Mech. Phys. Solids 54, 1899–1928 (2006). https://doi.org/10.1016/j.jmps.2006.03.00410.1016/j.jmps.2006.03.004 ↗
14. F. Cleri, S.R. Phillpot, D. Wolf, Atomistic simulations of intergranular fracture in symmetric-tilt grain boundaries. Interface Sci. 7, 45–55 (1999). https://doi.org/10.1023/A:100877391303010.1023/A:1008773913030 ↗
15. J. Zhang, S. Ghosh, Molecular dynamics based study and characterization of deformation mechanisms near a crack in a crystalline material. J. Mech. Phys. Solids. 61, 1670–1690 (2013). https://doi.org/10.1016/j.jmps.2013.04.00410.1016/j.jmps.2013.04.004 ↗
16. J. Petucci, C. LeBlond, M. Karimi, Molecular dynamics simulations of brittle fracture in fcc crystalline materials in the presence of defects. Comput. Mater. Sci. 86, 130–139 (2014). https://doi.org/10.1016/j.commatsci.2014.01.04910.1016/j.commatsci.2014.01.049 ↗
17. L. Yan, X. Fang, S. Zhang, X. Feng, Microstructure evolution of FeNiCr alloy induced by stress-oxidation coupling using high temperature nanoindentation. Corros. Sci. 135, 192–196 (2018). https://doi.org/10.1016/j.corsci.2018.02.04310.1016/j.corsci.2018.02.043 ↗
18. A. Hojná, Overview of intergranular fracture of neutron irradiated austenitic stainless steels. Metals 7, 392 (2017). https://doi.org/10.3390/met710039210.3390/met7100392 ↗
19. M. Mudang, E. Hamzah, H.R. Bakhsheshi-Rad, F. Berto, Relationship between the microstructure and the heat treatment and creep behavior of Fe-33Ni-19Cr alloy. Fatigue Fract. Eng. Mater. Struct. 44, 1719–1738 (2021). https://doi.org/10.1111/ffe.1345610.1111/ffe.13456 ↗
20. A. Jaworski, Ł Krawczyk, K. Kubiak, Turbine housing failure due to sigma phase precipitation and embrittlement of niobium-stabilized austenitic steel casting. J. Mater. Eng. Perform. 29, 1535–1543 (2020). https://doi.org/10.1007/s11665-020-04626-y10.1007/s11665-020-04626-y ↗
21. L.A.Á. Calderón, B. Rehmer, S. Schriever, A. Ulbricht, L.A. Jácome, K. Sommer, G. Mohr, B. Skrotzki, A. Evans, Creep and creep damage behavior of stainless steel 316L manufactured by laser powder bed fusion. Mater. Sci. Eng. A 873, 142223 (2022). https://doi.org/10.1016/j.msea.2021.14222310.1016/j.msea.2021.142223 ↗
22. K.C. Sahoo, V.D. Vijayanand, S. Goyal, P. Parameswaran, K. Laha, Influence of temperature on multiaxial creep behaviour of 304HCu austenitic stainless steel. Mater. Sci. Technol. 35, 2181–2199 (2019). https://doi.org/10.1080/02670836.2019.166470710.1080/02670836.2019.1664707 ↗
23. S. Bagui, K. Laha, R. Mitra, S. Tarafder, Accelerated creep behavior of Nb and Cu added 18Cr-8Ni austenitic stainless steel. Mater. Res. Express 5, 116515 (2018). https://doi.org/10.1088/2053-1591/aadc8c10.1088/2053-1591/aadc8c ↗
24. P. Gupta, S. Pal, N. Yedla, Molecular dynamics based cohesive zone modeling of Al (metal) -Cu50Zr50 (metallic glass) interfacial mechanical behavior and investigation of dissipative mechanisms. Mater. Des. 105, 41–50 (2016). https://doi.org/10.1016/j.matdes.2016.05.05410.1016/j.matdes.2016.05.054 ↗
25. W. Wu, N. Li, Y. Li, Molecular dynamics-based cohesive zone representation of microstructure and stress evolutions of nickel intergranular fracture process: effects of temperature. Comput. Mater. Sci. 113, 203–210 (2016). https://doi.org/10.1016/j.commatsci.2015.12.00110.1016/j.commatsci.2015.12.001 ↗
26. T. Sourmail, Precipitation in creep resistant austenitic stainless steels. Mater. Sci. Technol. 17, 1–14 (2001). https://doi.org/10.1179/02670830110150897210.1179/026708301101508972 ↗
27. G. Bonny, N. Castin, D. Terentyev, Interatomic potential for studying ageing under irradiation in stainless steels: the FeNiCr model alloy. Modell. Simul. Mater. Sci. Eng. 21, 085004 (2013). https://doi.org/10.1088/0965-0393/21/8/08500410.1088/0965-0393/21/8/085004 ↗
28. V. Yamakov, D. Wolf, M. Salazar, S.R. Phillpot, H. Gleiter, Length-scale effects in the nucleation of extended dislocations in nanocrystalline Al by molecular-dynamics simulation. Acta Mater. 49, 2713–2722 (2001). https://doi.org/10.1016/S1359-6454(01)00167-710.1016/S1359-6454(01)00167-7 ↗
29. V. Yamakov, D. Wolf, S.R. Phillpot, H. Gleiter, Dislocation–dislocation and dislocation–twin reactions in nanocrystalline Al by molecular dynamics simulation. Acta Mater. 51, 4135–4147 (2003). https://doi.org/10.1016/S1359-6454(03)00232-510.1016/S1359-6454(03)00232-5 ↗
30. J.D. Honeycutt, H.C. Andersen, Molecular dynamics study of melting and freezing of small Lennard-Jones clusters. J. Phys. Chem. 91, 4950–4963 (1987). https://doi.org/10.1021/j100303a01410.1021/j100303a014 ↗
31. A. Seeger, CXXXII. The generation of lattice defects by moving dislocations, and its application to the temperature dependence of the flow-stress of F.C.C. crystals. Philos. Mag. 46, 1194–1217 (2009). https://doi.org/10.1080/1478644110852063210.1080/14786441108520632 ↗
32. J.P. Du, Y.J. Wang, Y.C. Lo, L. Wan, S. Ogata, Mechanism transition and strong temperature dependence of dislocation nucleation from grain boundaries: an accelerated molecular dynamics study. Phys. Rev. B 94, 104110 (2016). https://doi.org/10.1103/PhysRevB.94.10411010.1103/PhysRevB.94.104110 ↗
33. M. Zhou, A new look at the atomic level virial stress: on continuum-molecular system equivalence. Proc. R. Soc. Lond. A 459, 2347–2392 (2003). https://doi.org/10.1098/rspa.2003.112710.1098/rspa.2003.1127 ↗
34. A.A. Griffith, The phenomena of rupture and flow in solids. Philos. Trans. R. Soc. Lond. A 221, 163–198 (1920). https://doi.org/10.1098/rsta.1921.000610.1098/rsta.1921.0006 ↗
35. W. Li, S. Lu, D. Kim, K. Kokko, S. Hertzman, S.K. Kwon, L. Vitos, First-principles prediction of the deformation modes in austenitic Fe-Cr-Ni alloys. Appl. Phys. Lett. 108, 081903 (2016). https://doi.org/10.1063/1.494280910.1063/1.4942809 ↗