Molecular dynamics simulations of hcp/fcc nucleation and growth in bcc iron driven by uniaxial compression

Wang, Bao-Tian; Shao, Jian-Li; Zhang, G C; Li, W D; Zhang, P

doi:10.1088/0953-8984/21/49/495702

Cited by 26 publications

(29 citation statements)

References 27 publications

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“…Compression at the high-strain rate (10 10 s −1 ) in our investigation is identical to an shock compression treatment 35 . The structural transformation of the A2 Fe into A3 / A1 Fe phases under uniaxial compression has been observed in an earlier MD simulation 36 . Thus, the results of mechanical alloying and shock compression are essentially in accord with those from high-strain rate quenching and compression analysis, as presented here for Al 0.1 CrCoFeNi.…”

Section: Resultssupporting

confidence: 53%

Atomistic clustering-ordering and high-strain deformation of an Al0.1CrCoFeNi high-entropy alloy

Sharma

Singh

Johnson

et al. 2016

Sci Rep

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Computational investigations of structural, chemical, and deformation behavior in high-entropy alloys (HEAs), which possess notable mechanical strength, have been limited due to the absence of applicable force fields. To extend investigations, we propose a set of intermolecular potential parameters for a quinary Al-Cr-Co-Fe-Ni alloy, using the available ternary Embedded Atom Method and Lennard-Jones potential in classical molecular-dynamics simulations. The simulation results are validated by a comparison to first-principles Korringa-Kohn-Rostoker (KKR) - Coherent Potential Approximation (CPA) [KKR-CPA] calculations for the HEA structural properties (lattice constants and bulk moduli), relative stability, pair probabilities, and high-temperature short-range ordering. The simulation (MD)-derived properties are in quantitative agreement with KKR-CPA calculations (first-principles) and experiments. We study AlxCrCoFeNi for Al ranging from 0 ≤ x ≤2 mole fractions, and find that the HEA shows large chemical clustering over a wide temperature range for x < 0.5. At various temperatures high-strain compression promotes atomistic rearrangements in Al0.1CrCoFeNi, resulting in a clustering-to-ordering transition that is absent for tensile loading. Large fluctuations under stress, and at higher temperatures, are attributed to the thermo-plastic instability in Al0.1CrCoFeNi.

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Section: Resultssupporting

confidence: 53%

Atomistic clustering-ordering and high-strain deformation of an Al0.1CrCoFeNi high-entropy alloy

Sharma

Singh

Johnson

et al. 2016

Sci Rep

View full text Add to dashboard Cite

show abstract

“…Compression at the high-strain rate (10 10 s −1 ) in our investigation is identical to an shock compression treatment [59]. The structural transformation of the A2 Fe into A3 /A1 Fe phases under uniaxial compression has been observed in an earlier MD simulation [60]. Thus, the results of mechanical alloying and shock compression are essentially in accord with those from high-strain rate quenching and compression analysis, as presented here for Al 0.1 CrCoFeNi.…”

Section: Findings From the Investigation: Clustering-ordering Deformsupporting

confidence: 83%

Multi-principal element alloys: Design, properties and heuristic explorations

Sharma¹

2019

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“…In fact, previous MD simulations have shown the importance of shear deformation. For an example, the bcc-fcc transition were found under shock 21 or high strain rate 24 compressions along the [011] and [111] directions. Of course, that remains to be confirmed by the experiment.…”

Section: Introductionmentioning

confidence: 99%

Hcp/fcc nucleation in bcc iron under different anisotropic compressions at high strain rate: Molecular dynamics study

Shao

Wang

Zhang

et al. 2018

Sci Rep

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Previous researches have revealed the importance of shear and the orientation dependence in the structural transition of iron. In this work, we introduce a series of shear deformations by adjusting the strain ratio between the longitudinal ([001]) and transversal ([010] and [100]) directions, and then investigate this structural transition under different anisotropic compressions with molecular dynamics simulations. It is found that the shear deformation can lower the transition pressure notably, and even change the nucleation structure and morphology. Under 1D-dominated compression (along (001) direction), there only appears hcp nucleation with a few fcc stacking faults. For other cases, more equivalent planes will be activated and fcc structure begins to nucleate. Under 2D-dominated compression (along (010) and (001) directions), the fcc mass fraction is already over the hcp phase. At last, we compare the variations of shear stress and potential energy for different phases, and present the sliding mechanism under typical anisotropic compressions.

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Molecular dynamics simulations of hcp/fcc nucleation and growth in bcc iron driven by uniaxial compression

Abstract: Molecular dynamics simulations are performed to investigate the structural phase transition in body-centered cubic (bcc) single crystal iron under high strain rate loading. We study the nucleation and growth of the hexagonal-close-packed (hcp) and face-centered-cubic (fcc)

Cited by 26 publications

References 27 publications

Atomistic clustering-ordering and high-strain deformation of an Al0.1CrCoFeNi high-entropy alloy

Atomistic clustering-ordering and high-strain deformation of an Al0.1CrCoFeNi high-entropy alloy

Multi-principal element alloys: Design, properties and heuristic explorations

Hcp/fcc nucleation in bcc iron under different anisotropic compressions at high strain rate: Molecular dynamics study

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