arXiv subjects

Sylvain Queyreau

Publications and source records attributed to Sylvain Queyreau.

11 recordsLinked to original sources

arXiv2026

Hydrogen segregation around a straight screw dislocation in bcc iron

The interaction between hydrogen and screw dislocations in bcc iron is central to understanding hydrogen embrittlement. A major challenge lies in the high-dimensional parametric landscape governing this interaction. In this work, we perform a comprehensive set of molecular simulations using a reliable neural network interatomic potential, systematically exploring hydrogen binding across dislocation core structures (easy and hard cores), site types, and concentrations. From these energetics, we construct a thermodynamic framework that quantifies the statistical relevance of the various trapping configurations, thereby significantly reducing the complexity of the problem. Our results show good agreement with the limited density functional theory data available in the literature. We further delineate the validity domain of an elastic dipole description of hydrogen-dislocation interactions, providing a simplified yet physically grounded modeling approach. Finally, we demonstrate that the easy-core configuration plays a key role in rationalizing experimental hydrogen solubility limits. These findings establish a consistent multiscale foundation for incorporating hydrogen-dislocation interactions into larger-scale models of plasticity and embrittlement.

cond-mat.mtrl-sci↗

arXiv2026

Physical scaling laws in dislocation microstructures and avalanches from dislocation dynamics simulations

Avalanche-like plastic bursts in crystalline materials follow power law statistics, but the scaling exponents and cutoff parameters vary widely in the literature ($α$ ranging from 1 to 2.2), hindering predictive modeling. Since distributions do not follow Gaussian behavior, the average of plastic kinetics is not correctly defined. Larger-scale models that rely on average behavior are therefore fundamentally flawed. {We performed extensive three-dimensional Dislocation Dynamics simulations} of FCC Cu deformation across three orders of magnitude in dislocation density ($ρ= 5 \times 10^{10} \ \text{to} \ 2 \times 10^{12} \ \text{m}^{-2}$) under constant strain rates. Our results demonstrate that the power law exponent ($α\approx 1.6 \pm 0.1$ ) is invariant to both dislocation density and loading direction, resolving previous inconsistencies. However, dislocation density strongly controls the power law truncation scaling ($Δγ_{max} \propto \ b/\sqrtρ$) and the distribution of avalanche triggering stresses. We quantify correlations between slip system activities and show how individual system contributions evolve with avalanche size. These findings reconcile experimental scatter in avalanche statistics and provide quantitative scaling laws for mesoscale-to-continuum plasticity models.

cond-mat.mtrl-sci↗

arXiv2025

Slip-dominated structural transitions

We use molecular dynamics to show that plastic slip is a crucial component of the transformation mechanism of a square-to-triangular structural transition. The latter is a stylized analog of many other reconstructive phase transitions. To justify our conclusions we use a novel atomistically-informed mesoscopic representation of the field of lattice distortions in molecular dynamics simulations. Our approach reveals a hidden alternating slip distribution behind the seemingly homogeneous product phase which points to the fact that lattice invariant shears play a central role in this class of phase transformations. While the underlying pattern of anti-parallel displacements may be also interpreted as microscopic shuffling, its precise crystallographic nature strongly suggests the plasticity-centered interpretation.

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arXiv2024

Ab-initio study of the structural, elastic and dislocation properties of body-centered cubic refractory HfNbTaTiZr high entropy alloy

This study delves into bcc HfNbTaTiZr refractory high entropy alloys, focusing on the $\frac{1}{2}\langle111\rangle$ screw dislocation core structures. While traditional observations in pure elements often revealed compact dislocation cores, our investigation reveals variability, including instances of compact, split, or degenerate cores. Building upon the current understanding of dislocation behavior, we propose that this observed variability may be intricately linked to the presence of chemical short-range order within the alloy. The unique composition of HfNbTaTiZr, between bcc and hcp elements, introduces a dynamic interplay influencing the dislocation core structure. In light of these findings, we discuss the implications for plasticity mechanisms in high entropy alloys. The presence of varied dislocation core structures suggests a complex interplay between local phases and short-range ordering, influencing the material's response to external stresses. This challenges the conventional understanding of dislocation-mediated plasticity and opens avenues for tailoring the mechanical properties of refractory alloys through the controlled manipulation of short-range order.

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arXiv2024

Effect of Ti addition on the structural, thermodynamic, and elastic properties of Ti$_{x}$(HfNbTaZr)$_{(1-x)/4}$ alloys

The structure and thermodynamic properties of Ti$_x$(HfNbTaZr)$_{(1-x)/4}$ from Refractory High Entropy multicomponent Alloys to pure titanium are investigated employing comprehensive MCSQS realizations of the disordered atomic structure and DFT calculations. We showed that to model the random structure in a limited supercell, it is necessary to probe a large space of random configurations with respect to the nearest neighbor's shells. Mimicking the randomness with the many-body terms does not lead to significant improvements in the mixing energy, but modeling the random structure with the few nearest neighbor pairs leads to improvements in the mixing energy. Furthermore, we demonstrated the existence of weak to medium SRO for the two equimolar compositions. Chemical ordering is investigated by associating a large number of MCSQS realizations to DFT energy calculations, and SRO results are rationalized in terms of the crystallographic structure of the pairs of elements and binary phase diagrams. When Ti is added to Ti$_x$(HfNbTaZr)$_{(1-x)/4}$ alloys, the mixing energy remains slightly positive for all $x$. For $x$ > 0.4, a phase transition in favor of an hcp structure is observed in agreement with the predictions of the Bo-Md diagram. At $x$ = 0.5, a dual phase is predicted. Ti content in this class of alloys could be a practical way to select phase structure and tailor the elastic properties to specific applications.

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arXiv2023

On the saturation stress of deformed metals

Crystalline materials exhibit an hysteresis behaviour when deformed cyclically. The origins of this tension-compression asymmetry have been fully understood only recently as being caused by an asymmetry in the junction strength and a reduced mean free path of dislocations inherited from previous deformation stage. Here, we investigate the saturation stress in fcc single- and poly-crystals using a Crystal Plasticity framework derived from dislocation dynamics simulations. In the absence of plastic localization and damage mechanism, the single-crystal mechanical response eventually saturates. We show that the cyclic saturation stress converges asymptotically to the monotonic saturation stress as the cycle plastic increment increases, and this convergence can be observed for some experimental conditions. The analysis of the experimental literature suggests that the mechanisms controlling the saturation in single crystals are the same controlling the cyclic response of polycrystals with large grains. We propose also analytical and approximated models to predict the saturation stress over the considered loading conditions. The saturation stress appears as a fundamental property of dislocations, explaining the consistency observed in the experimental literature. This work provides a unified view on the monotonous and cyclic responses of fcc single and poly-crystals, which may help in interpreting experimental data.

cond-mat.mtrl-sci↗

arXiv2021

A Multiscale Investigation of the Physical Origins of Tension--Compression Asymmetry in Crystals and their Implications for Cyclic Behavior

Most of crystalline materials develop an hysteresis on their deformation curve when a mechanical loading is applied in alternating directions. This effect, also known as the Bauschinger effect, is intimately related to the reversibile part of the plastic deformation and controls the materials damage and ultimately their failure. In the present work, we associate mesoscale Dislocation Dynamics simulations and Finite Element simulations to identify two original dislocation mechanisms at the origin of the traction/compression asymmetry and quantify their impacts on the cyclic behaviour of FCC single-crystals. After demonstrating that no long-range internal stresses can be measured in the simulations, careful analysis of the dislocation network show that the Bauschinger effect is caused by an asymmetry in the stability of junctions formed from segments whose curvature is determined by the applied stress, and a significant portion of the stored dislocation segments is easily recovered during the backward motion of dislocations in previously explored regions of the crystal. These mechanisms are incorporated into a modified crystal plasticity framework with few parameters quantified from statistical analysis of Dislocation Dynamics simulations or from the literature. This strategy has a real predictive capability and the macroscale results are in good agreement with most of the experimental literature existing on the Bauschinger and cyclic deformation of FCC single-crystals. This work provides valuable mechanistic insight to assist in the interpretation of experiments and the design of structural components to consolidate their life under cyclic loading.

cond-mat.mtrl-sci↗

arXiv2020

On the Origins of Tension--Compression Asymmetry in Crystals and Implications for Cyclic Behavior

Most of crystalline materials exhibit a hysteresis on their deformation curve when mechanically loaded in alternating directions. This Bauschinger effect is the signature of mechanisms existing at the atomic scale and controlling the materials damage and ultimately their failure. Here, three-dimensional simulations of dislocation dynamics and statistical analyses of the microstructure evolution reveal two original elementary mechanisms. An asymmetry in the dislocation network junctions arising from the stress driven curvatures and the partial reversibility of plastic avalanches give an explanation to the traction-compression asymmetry observed in FCC single-crystals. These mechanisms are then connected in a physically justified way to larger-scale representations using a dislocation density based theory. Parameter-free predictions of the Bauschinger effect and strain hardening during cyclic deformation in different materials and over a range of loading directions and different plastic strain amplitudes are found to be in excellent agreement with experiments. This work brings invaluable mechanistic insights for the interpretation of experiments and for the design of structural components to consolidate their service life under cyclic load.

cond-mat.mtrl-sci↗

arXiv2020

Dislocation Based Mechanics: the various contributions of Dislocation Dynamics simulations

Plastic deformation In crystalline materials is controlled by the motion and interactions of dislocations [AND 17]. Discrete Dislocation Dynamics (DDD) simulations have now existed for about 25 years to investigate plastic flow at the mesoscale, which lies at a critical position between two very different scales. At small scale, atomistic simulations are particularly adapted to investigate the core structure or mobility of individual dislocations, while continuous approaches can simulate the complete and continuous mechanical behaviour at the scale of the components. the purpose of DDD is to simulate the evolution of large dislocation ensembles in reaction to an external load and to assess the collective behaviour of dislocations.

cond-mat.mtrl-sci↗

arXiv2018

H induced decohesion of an Al grain boundary investigated with first principles: Proposed general conditions for instant breakage and delayed fracture

The uniaxial tensile test response of a H decorated $Σ$ 5 [100] twist grain boundary (GB) in face-centered-cubic Al has been examined with first principles. The impurity shows a strong tendency to relocate during loading. To capture these H movements, the standard model framework was extended to probe loading-unloading hysteresis. If the maximum tensile stress accepted by the H decorated GB in the slow fracture limit is reached before the maximum acceptable strain, exceeding this stress may trigger a H influx-controlled destabilization, as opposed to 'immediate' breakage. Such 'delayed' failure appears likely whenever the H attraction to a GB displays a monotonic decrease with increased loading.

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arXiv2012

Assessment of interatomic potentials for atomistic analysis of static and dynamic properties of screw dislocations in W

Screw dislocations in bcc metals display non-planar cores at zero temperature which result in high lattice friction and thermally activated strain rate behavior. In bcc W, electronic structure molecular statics calculations reveal a compact, non-degenerate core with an associated Peierls stress between 1.7 and 2.8 GPa. However, a full picture of the dynamic behavior of dislocations can only be gained by using more efficient atomistic simulations based on semiempirical interatomic potentials. In this paper we assess the suitability of five different potentials in terms of static properties relevant to screw dislocations in pure W. As well, we perform molecular dynamics simulations of stress-assisted glide using all five potentials to study the dynamic behavior of screw dislocations under shear stress. Dislocations are seen to display thermally-activated motion in most of the applied stress range, with a gradual transition to a viscous damping regime at high stresses. We find that one potential predicts a core transformation from compact to dissociated at finite temperature that affects the energetics of kink-pair production and impacts the mechanism of motion. We conclude that a modified embedded-atom potential achieves the best compromise in terms of static and dynamic screw dislocation properties, although at an expense of about ten-fold compared to central potentials.

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