Molecular dynamics simulations of quasi-brittle crack development in iron

Borodin, V.A.; Vladimirov, P.

doi:10.1016/j.jnucmat.2011.04.052

Cited by 28 publications

(17 citation statements)

References 41 publications

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“…We showed that a number of EAM, MEAM, and Tersoff potentials predict an evolution of the strain-dependent {1 1 0} GSFE that exhibits a local minimum under applied uni-and equi-biaxial tensile strains resulting in the formation of planar faults (PFs), which are structurally very similar to the fcc structure. Examples for the formation of PFs in practice include simulations of cracks [22][23][24][25][26][27][28][29] and nanowires [30][31][32]. Since a local GSFE minimum under applied external strains is not observed with more sophisticated material models, i.e., DFT and BOPs, we conclude that the strain-dependent formation of PFs is an artifact of many classical potentials.…”

Section: Discussionmentioning

confidence: 81%

“…More than two decades after these experimental works, the formation of PFs has now been observed in atomistic simulations of highly strained systems, e.g., at straight crack tips [22][23][24][25][26][27], highly curved, penny-shaped crack fronts [28,29], and nanobeams subjected to bending [30] and tension [31] as well as containing notches [32]. The formation of PFs at straight crack tips is exemplified in Figs.…”

Section: Introductionmentioning

confidence: 95%

“…1(e)-1(h). The misclassification as fcc explains why PFs were often not labeled as such and instead discussed in the context of bcc → fcc transformations [22][23][24]27], such as the inverse Bain path [40]. We will therefore refer to this defect type only as "planar faults" (PF) in the following.…”

Section: Introductionmentioning

confidence: 99%

“…Knowledge about the underlying physical reason for the formation of bcc PFs is of fundamental importance for the reliability of the results and conclusions in Refs. [22][23][24][25][26][28][29][30][31][32], their transfer- [41][42][43], and the development of new interatomic potentials for bcc metals [44].…”

Section: Introductionmentioning

confidence: 99%

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{110} planar faults in strained bcc metals: Origins and implications of a commonly observed artifact of classical potentials

Möller

Mrovec

Bleskov

et al. 2018

Phys. Rev. Materials

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Large-scale atomistic simulations with classical potentials can provide valuable insights into microscopic deformation mechanisms and defect-defect interactions in materials. Unfortunately, these assets often come with the uncertainty of whether the observed mechanisms are based on realistic physical phenomena or whether they are artifacts of the employed material models. One such example is the often reported occurrence of stable planar faults (PFs) in body-centered cubic (bcc) metals subjected to high strains, e.g., at crack tips or in strained nano-objects. In this paper, we study the strain dependence of the generalized stacking fault energy (GSFE) of {1 1 0} planes in various bcc metals with material models of increasing sophistication, i.e., (modified) embedded atom method, angular-dependent, Tersoff, and bond-order potentials as well as density functional theory. We show that under applied tensile strains the GSFE curves of many classical potentials exhibit a local minimum which gives rise to the formation of stable PFs. These PFs do not appear when more sophisticated material models are used and have thus to be regarded as artifacts of the potentials. We demonstrate that the local GSFE minimum is not formed for reasons of symmetry and we recommend including the determination of the strain-dependent (1 1 0) GSFE as a benchmark for newly developed potentials.

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Section: Discussionmentioning

confidence: 81%

Section: Introductionmentioning

confidence: 95%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

{110} planar faults in strained bcc metals: Origins and implications of a commonly observed artifact of classical potentials

Möller

Mrovec

Bleskov

et al. 2018

Phys. Rev. Materials

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“…Horstemeyer et al reviewed the research related to atomic simulations of fatigue crack propagation in FCC metals [16]. Borodin and Vladimirov used MD simulations to understand the three-dimensional kinetic of micro-crack propagation in α-iron and the accompanying lattice transformations at the crack tips [17]. Wu and Yao also studied the edge crack growth, the micro-structure evolution and the stress distribution in a single crystal of nickel by MD based simulations [18].…”

Section: Introductionmentioning

confidence: 99%

Molecular dynamics simulation of crack growth in mono-crystal nickel with voids and inclusions

Cheng¹,

Wang²,

Liu³

et al. 2020

Preprint

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In this study, the crack propagation of the pre-cracked mono-crystal nickel with the voids and inclusions has been investigated by molecular dynamics simulations. Different sizes of voids, inclusions and materials of inclusions are used to fully study the effect of the voids and inclusions during the crack propagation process. The dislocations evolution, stress distribution and crack length are analyzed as the associated mechanical properties. The results indicate that the voids and inclusions can change the path of crack propagation of the pre-cracked mono-crystal nickel. Moreover, the results show that the voids and inclusions can lead a better resistance to plastic deformation of the mono-crystal and the inclusions can make the system more difficult to fracture.

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