arXiv subjects

T. D. Swinburne

Publications and source records attributed to T. D. Swinburne.

5 recordsLinked to original sources

arXiv2022

Atomistic simulations of nanoindentation in single crystalline tungsten: The role of interatomic potentials

Computational modeling is usually applied to aid experimental exploration of advanced materials to better understand the fundamental plasticity mechanisms during mechanical testing. In this work, we perform Molecular dynamics (MD) simulations to emulate experimental room temperature spherical-nanoindentation of crystalline W matrices by different interatomic potentials: EAM, modified EAM, and a recently developed machine learned based tabulated Gaussian approximation potential (tabGAP) for describing the interaction of W-W. Results show similarities between load displacements and stress-strain curves, regardless of the numerical model. However, a discrepancy is observed at early stages of the elastic to plastic deformation transition showing different mechanisms for dislocation nucleation and evolution, that is attributed to the difference of Burgers vector magnitudes, stacking fault and dislocation glide energies. Besides, contact pressure is investigated by considering large indenters sizes that provides a detailed analysis of screw and edge dislocations during loading process. Furthermore, the glide barrier of this kind of dislocations are reported for all the interatomic potentials showing that tabGAP model presents the most accurate results with respect to density functional theory calculations and a good qualitative agreement with reported experimental data

physics.comp-ph↗

arXiv2020

Statistical mechanics of kinks on a gliding screw dislocation

The ability of a body-centered cubic metal to deform plastically is limited by the thermally activated glide motion of screw dislocations, which are line defects with a mobility exhibiting complex dependence on temperature, stress, and dislocation segment length. We derive an analytical expression for the velocity of dislocation glide, based on a statistical mechanics argument, and identify an apparent phase transition marked by a critical temperature above which the activation energy for glide effectively halves, changing from the formation energy of a double kink to that of a single kink. The analysis is in quantitative agreement with direct kinetic Monte Carlo simulations.

cond-mat.mtrl-sci↗

arXiv2015

The phonon drag force acting on a mobile crystal defect: full treatment of discreteness and non-linearity

Phonon scattering calculations predict the drag force acting on defects and dislocations rises linearly with temperature, in direct contradiction with molecular dynamics simulations that often finds the drag force to be independent of temperature. Using the Mori-Zwanzig projection technique, with no recourse to elasticity or scattering theories, we derive a general Langevin equation for a crystal defect, with full treatment of discreteness and non-linearity in the defect core. We obtain an analytical expression for the drag force that is evaluated in molecular statics and molecular dynamics, extracting the force on a defect directly from the inter-atomic forces. Our results show that a temperature independent drag force arises because vibrations in a discrete crystal are never independent of the defect motion, an implicit assumption in any phonon-based approach. This effect remains even when the Peierls barrier is effectively zero, invalidating qualitative explanations involving the radiation of phonons. We apply our methods to an interstitial defect in tungsten and solitons in the Frenkel-Kontorova model, finding very good agreement with trajectory-based estimations of the thermal drag force.

cond-mat.mtrl-sci↗

arXiv2013

Collective transport in the discrete Frenkel-Kontorova model

Through multiscale analysis of the adjoint Fokker-Planck equation, strict bounds are derived for the center of mass diffusivity of an overdamped harmonic chain in a periodic potential, often known as the discrete Frenkel-Kontorova model. Significantly, it is shown that the free energy barrier is a lower bound to the true finite temperature migration barrier for this general and popular system. Numerical simulation confirms the analysis, whilst effective migration potentials implied by the bounds are employed to give a surprisingly accurate prediction of the non-linear response.

cond-mat.stat-mech↗

arXiv2013

Theory and Simulation of the diffusion of kinks on dislocations in bcc metals

Isolated kinks on thermally fluctuating (1/2)<111> screw, <100> edge and (1/2)<111> edge dislocations in bcc iron are simulated under zero stress conditions using molecular dynamics (MD). Kinks are seen to perform stochastic motion in a potential landscape that depends on the dislocation character and geometry, and their motion provides fresh insight into the coupling of dislocations to a heat bath. The kink formation energy, migration barrier and friction parameter are deduced from the simulations. A discrete Frenkel-Kontorova-Langevin (FKL) model is able to reproduce the coarse grained data from MD at a fraction of the computational cost, without assuming an a priori temperature dependence beyond the fluctuation-dissipation theorem. Analytic results reveal that discreteness effects play an essential rôle in thermally activated dislocation glide, revealing the existence of a crucial intermediate length scale between molecular and dislocation dynamics. The model is used to investigate dislocation motion under the vanishingly small stress levels found in the evolution of dislocation microstructures in irradiated materials.

cond-mat.mtrl-sci↗