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We present an automated procedure for computing stacking fault energies in random alloys from large-scale simulations using moment tensor potentials (MTPs) with the accuracy of density functional theory (DFT). To that end, we develop an…
Recently, there has been growing interest in unconventional computing as an approach for solving NP-hard problems, by developing dedicated hardware to find solutions more efficiently than conventional CPUs. In many of these approaches,…
We build a minimal, mean-field, model of plasticity of amorphous solids, based upon a phenomenology of dissipative events derived, in a preceding paper [A. Lemaitre, C. Caroli, arXiv:0705.0823] from extensive molecular simulations. It…
Machine learning (ML) plays a crucial role in assessing traversability for autonomous rover operations on deformable terrains but suffers from inevitable prediction errors. Especially for heterogeneous terrains where the geological features…
The paper is devoted to the study of a mathematical model for the thermomechanical evolution of metallic shape memory alloys. The main novelty of our approach consists in the fact that we include the possibility for these materials to…
We study a generalization of the Alessandro-Beatrice-Bertotti-Montorsi (ABBM) model of a particle in a Brownian force landscape, including retardation effects. We show that under monotonous driving the particle moves forward at all times,…
The rainflow counting algorithm for material fatigue is both simple to implement and extraordinarily successful for predicting material failure times. However, it neglects memory effects and time-ordering dependence, and therefore runs into…
Multi principal element alloys (MPEAs) comprise a unique class of metal alloys. MPEAs have been demonstrated to possess several exceptional properties, including, as most relevant to the present study, a high corrosion resistance. In the…
We present a systematic benchmark of MACE potentials for iron-nickel alloys, focusing on structural, elastic, magnetic, and finite-temperature properties relevant to phase stability. The reference dataset comprises spin-polarized PBE…
The rate of convergence of weighted kernel herding (WKH) and sequential Bayesian quadrature (SBQ), two kernel-based sampling algorithms for estimating integrals with respect to some target probability measure, is investigated. Under…
In this paper, we study the numerical approximation of a system of partial dif-ferential equations describing the corrosion of an iron based alloy in a nuclear waste repository. In particular, we are interested in the convergence of a…
Plastic deformation in amorphous solids is carried by localized shear transformations that self-organize into avalanches. In amorphous carbon modeled with a machine-learned interatomic potential, we find that the energetics and organization…
Solids subject to continuous changes of temperature or mechanical load often exhibit discontinuous avalanche-like responses. For instance, avalanche dynamics have been observed during plastic deformation, fracture, domain switching in…
We introduce \emph{ReMatching}, a novel shape correspondence solution based on the functional maps framework. Our method, by exploiting a new and appropriate \emph{re}-meshing paradigm, can target shape-\emph{matching} tasks even on meshes…
The striking variation in damage tolerance among refractory complex concentrated alloys is examined through the analysis of atomistic fracture simulations, contrasting behavior in elemental Nb with that in brittle NbMoTaW and ductile…
The convergence property of a stochastic algorithm for the self-consistent field (SCF) calculations of electron structures is studied. The algorithm is formulated by rewriting the electron charges as a trace/diagonal of a matrix function,…
In machine learning and statistics, probabilistic inference involving multimodal distributions is quite difficult. This is especially true in high dimensional problems, where most existing algorithms cannot easily move from one mode to…
We develop a machine-learned interatomic potential for AlCrCuFeNi high-entropy alloys (HEA) using a diverse set of structures from density functional theory calculated including magnetic effects. The potential is based on the…
We introduce in this study an algorithm for the imaging of faults and of slip fields on those faults. The physics of this problem are modeled using the equations of linear elasticity. We define a regularized functional to be minimized for…
A sharp-interface model describing static equilibrium configurations of shape mory alloys by means of interfacial polyconvex energy density introduced by \v{S}ilhav\'y in 2010 and extended to a quasistatic situation by Kn\"upfer and…