Molecular dynamics simulations of shock-induced deformation twinning of a body-centered-cubic metal

Higginbotham, Andrew; Suggit, Matthew; Bringa, Eduardo M.; Erhart, Paul; Hawreliak, J.; Mogni, Gabriele; Park, N.; Remington, B. A.; Wark, J. S.

doi:10.1103/physrevb.88.104105

Cited by 70 publications

(38 citation statements)

References 32 publications

(44 reference statements)

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“…122, 025117 (2017) and as seen in the continuum modelling of deformation twinning by, for example, Kochmann and Le. 44 It finds a clear parallel in the MD simulations of tantalum single crystals shocked along the [001] direction by Higginbotham et al 12 and Tramontina et al, 13 and we noted in Sec. III that in our experiment, the plane of maximum resolved shear stress in the vanadium-foil sample is close to the (112) twin composition planes for grain orientations with a high probability of occurrence.…”

Section: -11supporting

confidence: 72%

“…8,[12][13][14] There are little available experimental data on the highstrain-rate yield strength of vanadium. The limited number of publications that are available appears to show some inconsistencies, although they arise from experiments carried out under conditions of very different strain rates and length-and timescales and used material samples of possibly different initial microstructures.…”

Section: Introductionmentioning

confidence: 99%

“…Higginbotham, Suggit et al, 12 and Tramontina et al 13 have provided non-equilibrium molecular-dynamics (MD) simulations for single-crystal tantalum shock compressed along the [001] direction. The work by Tramontina et al specifically include some pre-existing defects, which act as dislocation sources, and note the progressive importance of deformation twinning as a mechanism of plastic response, as the shock pressure increases: dislocations dominate at the lowest pressures, a combination of dislocations and twins is evident at $30 GPa, and twins dominate above 70 GPa.…”

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confidence: 99%

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X-ray diffraction measurements of plasticity in shock-compressed vanadium in the region of 10–70 GPa

Foster

Comley

Case

et al. 2017

Journal of Applied Physics

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We report experiments in which powder-diffraction data were recorded from polycrystalline vanadium foils, shock-compressed to pressures in the range of 10–70 GPa. Anisotropic strain in the compressed material is inferred from the asymmetry of Debye-Scherrer diffraction images and used to infer residual strain and yield strength (residual von Mises stress) of the vanadium sample material. We find residual anisotropic strain corresponding to yield strength in the range of 1.2 GPa–1.8 GPa for shock pressures below 30 GPa, but significantly less anisotropy of strain in the range of shock pressures above this. This is in contrast to our simulations of the experimental data using a multi-scale crystal plasticity strength model, where a significant yield strength persists up to the highest pressures we access in the experiment. Possible mechanisms that could contribute to the dynamic response of vanadium that we observe for shock pressures ≥30 GPa are discussed.

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Section: -11supporting

confidence: 72%

Section: Introductionmentioning

confidence: 99%

mentioning

confidence: 99%

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X-ray diffraction measurements of plasticity in shock-compressed vanadium in the region of 10–70 GPa

Foster

Comley

Case

et al. 2017

Journal of Applied Physics

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“…The shuffling then has the effect of causing the crystal to be reflected in the (112) twinning plane. Note that as crystal is uniaxially compressed, this causes the [001] direction to be reflected to the [111] direction of the compressed crystal, rather than the [221] direction expected under hydrostatic conditions (see Figure 6 of Higginbotham et al 66 ). Lastly, the twinned material returns towards the hydrostat, by relaxing along the longitudinal direction and compression along the transverse directions in the new rotated coordinates.…”

Section: Twinning In [001] and [011] Tantalummentioning

confidence: 99%

Simulations of in situ x-ray diffraction from uniaxially compressed highly textured polycrystalline targets

McGonegle

Milathianaki

Remington

et al. 2015

Journal of Applied Physics

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A growing number of shock compression experiments, especially those involving laser compression, are taking advantage of in situ x-ray diffraction as a tool to interrogate structure and microstructure evolution. Although these experiments are becoming increasingly sophisticated, there has been little work on exploiting the textured nature of polycrystalline targets to gain information on sample response. Here, we describe how to generate simulated x-ray diffraction patterns from materials with an arbitrary texture function subject to a general deformation gradient. We will present simulations of Debye-Scherrer x-ray diffraction from highly textured polycrystalline targets that have been subjected to uniaxial compression, as may occur under planar shock conditions. In particular, we study samples with a fibre texture, and find that the azimuthal dependence of the diffraction patterns contains information that, in principle, affords discrimination between a number of similar shock-deformation mechanisms. For certain cases we compare our method with results obtained by taking the Fourier Transform of the atomic positions calculated by classical molecular dynamics simulations. Illustrative results are presented for the shock-induced α-ǫ phase transition in iron, the α-ω transition in titanium and deformation due to twinning in tantalum that is initially preferentially textured along [001] and [011]. The simulations are relevant to experiments that can now be performed using 4th generation light sources, where single-shot x-ray diffraction patterns from crystals compressed via laser-ablation can be obtained on timescales shorter than a phonon period.

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“…Shock-induced plasticity in tantalum, a body-centered cubic metal, has been studied extensively, with post facto analyses [6,[16][17][18][19] being complemented by a number of MD studies [9,[20][21][22][23]. Here we use XRD to directly monitor lattice orientations during shock release.…”

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Femtosecond X-Ray Diffraction Studies of the Reversal of the Microstructural Effects of Plastic Deformation during Shock Release of Tantalum

et al. 2018

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We have used femtosecond x-ray diffraction (XRD) to study laser-shocked fiber-textured polycrystalline tantalum targets as the 37-253 GPa shock waves break out from the free surface. We extract the time and depth-dependent strain profiles within the Ta target as the rarefaction wave travels back into the bulk of the sample. In agreement with molecular dynamics (MD) simulations the lattice rotation and the twins that are formed under shock-compression are observed to be almost fully eliminated by the rarefaction process.

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Molecular dynamics simulations of shock-induced deformation twinning of a body-centered-cubic metal

Cited by 70 publications

References 32 publications

X-ray diffraction measurements of plasticity in shock-compressed vanadium in the region of 10–70 GPa

X-ray diffraction measurements of plasticity in shock-compressed vanadium in the region of 10–70 GPa

Simulations of in situ x-ray diffraction from uniaxially compressed highly textured polycrystalline targets

Femtosecond X-Ray Diffraction Studies of the Reversal of the Microstructural Effects of Plastic Deformation during Shock Release of Tantalum

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