Minimization of Atomic Displacements as a Guiding Principle of the Martensitic Phase Transformation

Therrien, Félix; Stevanović, Vladan

doi:10.1103/physrevlett.125.125502

Cited by 12 publications

(3 citation statements)

References 44 publications

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“…The Bain strain eigenvalues for the quartz–coesite transition derived from p2ptrans calculations are , , , so that the transformation requires contracting strains in two directions and an expanding strain in one direction. These strains are comparable in their absolute magnitude to the strains required for the martensitic transformation of Fe from the FCC to the BCC structure where , , , 47 .…”

Section: Resultsmentioning

confidence: 83%

Pathway for a martensitic quartz–coesite transition

Schaffrinna,

Milman,

Winkler

2024

Sci Rep

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An atomistic pathway for a strain-induced subsolidus martensitic transition between quartz and coesite was found by computing the set of the smallest atomic displacements required to transform a quartz structure into a coesite structure. A minimal transformation cell with 24 $${\hbox {SiO}_{2}}$$ SiO 2 formula units is sufficient to describe the diffusionless martensitic transition from quartz to coesite. We identified two families of invariant shear planes during the martensitic transition, near the {10$${\bar{1}}$$ 1 ¯ 1} and {12$${\bar{3}}$$ 3 ¯ 2} set of planes, in agreement with the orientation of planar defect structures observed in quartz samples which experienced hypervelocity impacts. We calculated the reaction barrier using density functional theory and found that the barrier of 150 meV/atom is pressure invariant from ambient pressure up to 5 GPa, while the mean principal stress limiting the stability of strained quartz is $$\approx$$ ≈ 2 GPa. The model calculations quantitatively confirm that coesite can be formed in strained quartz at pressures significantly below the hydrostatic equilibrium transition pressure.

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Section: Resultsmentioning

confidence: 83%

Pathway for a martensitic quartz–coesite transition

Schaffrinna,

Milman,

Winkler

2024

Sci Rep

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“…These methods have been particularly useful in analyzing ordered shuffling patterns of low Σ GBs, where it has been concluded that ordered shuffling patterns are a necessary but insufficient condition for fast, non-thermally activated grain boundary migration [25]. Such ordered atomic rearrangement processes resemble those occurring during twinning and martensitic phase transformations [28,29].…”

Section: Introductionmentioning

confidence: 99%

A taxonomy of grain boundary migration mechanisms via displacement texture characterization

Chesser,

Runnels,

Holm

2021

Preprint

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Atomistic simulations provide the most detailed picture of grain boundary (GB) migration currently available. Nevertheless, extracting unit mechanisms from atomistic simulation data is difficult because of the zoo of competing, geometrically complex 3D atomic rearrangement processes. In this work, we introduce the displacement texture characterization framework for analyzing atomic rearrangement events during GB migration, combining ideas from slip vector analysis, bicrystallography and optimal transportation. Two types of decompositions of displacement data are described: the shear-shuffle and min-shuffle decomposition.The former is used to extract shuffling patterns from shear coupled migration trajectories and the latter is used to separate geometrically distinct, temperature dependent shuffling mechanisms. As an application of the displacement texture framework, we characterize the GB geometry dependence of shuffling mechanisms for a crystallographically diverse set of mobile GBs in FCC Ni bicrystals. Two scientific contributions from this analysis include 1) an explanation of the boundary plane dependence of shuffling patterns via metastable GB geometry and 2) a taxonomy of multimodal constrained GB migration mechanisms which may include multiple competing shuffling patterns, period doubling effects, distinct sliding and shear coupling events, and GB self diffusion.

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“…We refer to this here and subsequently as the min-shuffle hypothesis. Displacement minimization has provided useful in related contexts, including prediction of orientation relationships (habit planes) during martensitic transformations [32] and identifica-tion of fast transition pathways for diffusionless phase transformations [33]. The validity of the min-shuffle hypothesis has not been thoroughly tested for a wide range of GBs.…”

Section: Introductionmentioning

confidence: 99%

Optimal transportation of grain boundaries: A forward model for predicting migration mechanisms

Chesser,

Holm,

Runnels

2021

Preprint

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It has been hypothesized that the most likely atomic rearrangement mechanism during grain boundary (GB) migration is the one that minimizes the lengths of atomic displacements in the dichromatic pattern. In this work, we recast the problem of atomic displacement minimization during GB migration as an optimal transport (OT) problem. Under the assumption of a small potential energy barrier for atomic rearrangement, the principle of stationary action applied to GB migration is reduced to the determination of the Wasserstein metric for two point sets. In order to test the minimum distance hypothesis, optimal displacement patterns predicted on the basis of a regularized OT based forward model are compared to molecular dynamics (MD) GB migration data for a variety of GB types and temperatures. Limits of applicability of the minimum distance hypothesis and interesting consequences of the OT formulation are discussed in the context of MD data analysis for twist GBs, general Σ3 twin boundaries and a tilt GB that exhibits shear coupling. The forward model may be used to predict atomic displacement patterns for arbitrary disconnection modes and a variety of metastable states, facilitating the analysis of multimodal GB migration data.

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Minimization of Atomic Displacements as a Guiding Principle of the Martensitic Phase Transformation

Cited by 12 publications

References 44 publications

Pathway for a martensitic quartz–coesite transition

Pathway for a martensitic quartz–coesite transition

A taxonomy of grain boundary migration mechanisms via displacement texture characterization

Optimal transportation of grain boundaries: A forward model for predicting migration mechanisms

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