matscipy: materials science at the atomic scale with Python
Behaviour of materials is governed by physical phenomena that occur at an extreme range
of length and time scales. Computational modelling requires multiscale approaches …
of length and time scales. Computational modelling requires multiscale approaches …
Atomistic fracture in bcc iron revealed by active learning of Gaussian approximation potential
The prediction of atomistic fracture mechanisms in body-centred cubic (bcc) iron is essential
for understanding its semi-brittle nature. Existing atomistic simulations of the crack-tip under …
for understanding its semi-brittle nature. Existing atomistic simulations of the crack-tip under …
Statistical mechanical model for crack growth
MR Buche, SJ Grutzik - Physical Review E, 2024 - APS
Analytic relations that describe crack growth are vital for modeling experiments and building
a theoretical understanding of fracture. Upon constructing an idealized model system for the …
a theoretical understanding of fracture. Upon constructing an idealized model system for the …
[HTML][HTML] LEFM is agnostic to geometrical nonlinearities arising at atomistic crack tips
T Lakshmipathy, P Steinmann, E Bitzek - Forces in Mechanics, 2022 - Elsevier
Various fields such as mechanical engineering, materials science, etc., have seen a
widespread use of linear elastic fracture mechanics (LEFM) at the continuum scale. LEFM is …
widespread use of linear elastic fracture mechanics (LEFM) at the continuum scale. LEFM is …
[HTML][HTML] Efficient atomistic/continuum coupling using lattice Green's functions
A Gupta, WA Curtin - Mechanics of Materials, 2024 - Elsevier
Abstract Coupled Atomistic/Continuum (A/C) simulation methods significantly reduce the
number of degrees of freedom in the solution of a boundary value problem by using …
number of degrees of freedom in the solution of a boundary value problem by using …
Incompleteness of Sinclair-type continuum flexible boundary conditions for atomistic fracture simulations
J Braun, M Buze - arXiv preprint arXiv:2403.05462, 2024 - arxiv.org
The elastic field around a crack opening is known to be described by continuum linearised
elasticity in leading order. In this work, we explicitly develop the next term in the atomistic …
elasticity in leading order. In this work, we explicitly develop the next term in the atomistic …
Controlled polymorphic competition--a path to tough and hard ceramics
DG Sangiovanni, A Kjellén, F Trybel… - arXiv preprint arXiv …, 2024 - arxiv.org
From nanoscale devices including sensors, electronics, or biocompatible coatings to
macroscale structural, automotive or aerospace components, fundamental understanding of …
macroscale structural, automotive or aerospace components, fundamental understanding of …
Efficient flexible boundary conditions for long dislocations
M Hodapp - arXiv preprint arXiv:2105.08798, 2021 - arxiv.org
We present a novel efficient implementation of the flexible boundary condition (FBC)
method, initially proposed by Sinclair et al., for large single-periodic problems. Efficiency is …
method, initially proposed by Sinclair et al., for large single-periodic problems. Efficiency is …
Elastic far-field decay from dislocations in multilattices
We precisely and rigorously characterize the decay of elastic fields generated by
dislocations in crystalline materials, focusing specifically on the role of multilattices …
dislocations in crystalline materials, focusing specifically on the role of multilattices …
A stochastic framework for atomistic fracture
We present a stochastic modeling framework for atomistic propagation of a Mode I surface
crack, with atoms interacting according to the Lennard--Jones interatomic potential at zero …
crack, with atoms interacting according to the Lennard--Jones interatomic potential at zero …