Fracture of complex metallic alloys: An atomistic study of model systems

Molecular dynamics simulations of crack propagation are performed for two extreme cases of complex metallic alloys (CMAs): In a model quasicrystal the structure is determined by clusters of atoms, whereas the model C15 Laves phase is a simple periodic stacking of a unit cell. The simulations reveal that the basic building units of the structures also govern their fracture behaviour. Atoms in the Laves phase play a comparable role to the clusters in the quasicrystal. Although the latter are not rigid units, they have to be regarded as significant physical entities.Comment: 6 pages, 4 figures, for associated avi file, see http://www.itap.physik.uni-stuttgart.de/~frohmut/MOVIES/C15.LJ.011.100.av

Dynamic fracture of icosahedral model quasicrystals: A molecular dynamics study

Ebert et al. [Phys. Rev. Lett. 77, 3827 (1996)] have fractured icosahedral Al-Mn-Pd single crystals in ultrahigh vacuum and have investigated the cleavage planes in-situ by scanning tunneling microscopy (STM). Globular patterns in the STM-images were interpreted as clusters of atoms. These are significant structural units of quasicrystals. The experiments of Ebert et al. imply that they are also stable physical entities, a property controversially discussed currently. For a clarification we performed the first large scale fracture simulations on three-dimensional complex binary systems. We studied the propagation of mode I cracks in an icosahedral model quasicrystal by molecular dynamics techniques at low temperature. In particular we examined how the shape of the cleavage plane is influenced by the clusters inherent in the model and how it depends on the plane structure. Brittle fracture with no indication of dislocation activity is observed. The crack surfaces are rough on the scale of the clusters, but exhibit constant average heights for orientations perpendicular to high symmetry axes. From detailed analyses of the fractured samples we conclude that both, the plane structure and the clusters, strongly influence dynamic fracture in quasicrystals and that the clusters therefore have to be regarded as physical entities.Comment: 10 pages, 12 figures, for associated avi files, see http://www.itap.physik.uni-stuttgart.de/~frohmut/MOVIES/emitted_soundwaves.avi and http://www.itap.physik.uni-stuttgart.de/~frohmut/MOVIES/dynamic_fracture.av

Diffraction microstrain in nanocrystalline solids under load - heterogeneous medium approach

This is an account of the computation of X-ray microstrain in a polycrystal with anisotropic elasticity under uniaxial external load. The results have been published in the article "Microstrain in nanocrystalline solids under load by virtual diffraction", at Europhysics Letters 89, 66002 (2010). The present information was submitted to Europhysics Letters as part of the manuscript package, and was available to the reviewers who recommended the paper for publication.Comment: Supporting online material for J. Markmann, D. Bachurin, L.-H. Shao, P. Gumbsch, J. Weissm\"uller, Microstrain in nanocrystalline solids under load by virtual diffraction, Europhys. Lett. 89, 66002 (2010

Calculation of the electromigration wind force in Al alloys

The electromigration wind force in various Al alloys is calculated using a Green’s-function method for the calculation of the electronic structure. The influence of the environment of the jumping atoms is studied in detail in the Al-Cu alloy. Alloys of Al with (Formula presented) and (Formula presented) alloying elements are studied systematically in order to investigate the relation between the electronic states of the alloying atom and the wind force. The study also includes several other alloys, which have been used in the past in attempts to increase electromigration lifetime. It is shown that the wind force on an Al host atom can be changed considerably by the presence of an alloying atom at particular positions near the jump path. This could be an additional contribution to the well-known decelerating effect of some alloying elements on electromigration in Al

Repulsion leads to coupled dislocation motion and extended work hardening in bcc metals

Work hardening in bcc single crystals at low homologous temperature shows a strong orientation-dependent hardening for high symmetry loading, which is not captured by classical dislocation density based models. We demonstrate here that the high activation barrier for screw dislocation glide motion in tungsten results in repulsive interactions between screw dislocations, and triggers dislocation motion at applied loading conditions where it is not expected. In situ transmission electron microscopy and atomistically informed discrete dislocation dynamics simulations confirm coupled dislocation motion and vanishing obstacle strength for repulsive screw dislocations, compatible with the kink pair mechanism of dislocation motion in the thermally activated (low temperature) regime. We implement this additional contribution to plastic strain in a modified crystal plasticity framework and show that it can explain the extended work hardening regime observed for [100] oriented tungsten single crystal. This may contribute to better understanding the increase in ductility of highly deformed bcc metals

A Continuum Formulation of Stress Correlations of Dislocations in Two Dimensions

The Continuum Dislocation Dynamics theory (CDD) of crystal plasticity, utilizing a second-order dislocation density tensor, is a powerful tool in understanding and modeling the dynamic behavior of dislocations on microscopic scales. Using this model, a number of benchmark systems have been tested. All results show excellent agreement with both analytic solutions, where available, as well as discrete simulations. While accurate solutions have been found for effectively one dimensional systems, fully two- and three-dimensional systems increase the complexity of the problem. In order to predict the behavior of the continuum density accurately, it must be properly understood as an ensemble average over discrete distributions. In this work, an overview of a simplified, integrated form of the CDD method is presented, along with an overview of one-dimensional results compared with both analytic solutions and discrete simulation. Then, the results from CDD for a distribution of one-dimensional glide planes in a two-dimensional elastic medium is presented. Using comparisons with Discrete Dislocation Dynamics (DDD) in a few simple systems, the multi-component stress field which must be considered for dislocation density motion is derived and demonstrated

Understanding of the phase transformation from fullerite to amorphous carbon at the microscopic level

We have studied the shock-induced phase transition from fullerite to a dense amorphous carbon phase by tight-binding molecular dynamics. For increasing hydrostatic pressures P, the C60-cages are found to polymerise at P<10 GPa, to break at P~40 GPa and to slowly collapse further at P>60 GPa. By contrast, in the presence of additional shear stresses, the cages are destroyed at much lower pressures (P<30 GPa). We explain this fact in terms of a continuum model, the snap-through instability of a spherical shell. Surprisingly, the relaxed high-density structures display no intermediate-range order.Comment: 5 pages, 3 figure

Flexoelectricity and the polarity of complex ferroelastic twin patterns

We study, by means of an atomistic toy model, the interplay of ferroelastic twin patterns and electrical polarization. Our molecular dynamics simulations reproduce polarity in straight twin walls as observed experimentally. We show, by making contact with continuum theory, that the effect is governed by linear flexoelectricity. Complex twin patterns, with very high densities of kinks and/or junctions, produce winding structures in the dipolar field, which are reminiscent of polarization vortices. By means of a "cold shearing" technique, we produce patches with high vortex densities; these unexpectedly show a net macroscopic polarization even if neither the original sample nor the applied mechanical perturbation breaks inversion symmetry by itself. These results may explain some puzzling experimental observations of "parasitic" polarity in the paraelectric phase of BaTiO3 and LaAlO3.EKHS is grateful to EPSRC for financial support (EP/K009702/1). SL and PG appreciate the support by Helmholtz Programme Science and Technology of Nanosystems (STN) (Vorhabensnumber 43.22.01). MS acknowledges support by MINECO-Spain through Grants No. FIS2013-48668-C2-2-P and No. SEV-2015-0496, and by Generalitat de Catalunya (2014 SGR301). X.D. appreciates the support of NSFC (51171140, 51231008, 51320105014, 51321003), the 973 Programs of China (2012CB619402), and 111 project (B06025)

Efficient Experimental and Data-Centered Workflow for Microstructure-Based Fatigue Data – Towards a Data Basis for Predictive AI Models

Background Early fatigue mechanisms for various materials are yet to be unveiled for the (very) high-cycle fatigue (VHCF) regime. This can be ascribed to a lack of available data capturing initial fatigue damage evolution, which continues to adversely affect data scientists and computational modeling experts attempting to derive microstructural dependencies from small sample size data and incomplete feature representations. Objective The aim of this work is to address this lack and to drive the digital transformation of materials such that future virtual component design can be rendered more reliable and more efficient. Achieving this relies on fatigue models that comprehensively capture all relevant dependencies. Methods To this end, this work proposes a combined experimental and data post-processing workflow to establish multimodal fatigue crack initiation and propagation data sets efficiently. It evolves around fatigue testing of mesoscale specimens to increase damage detection sensitivity, data fusion through multimodal registration to address data heterogeneity, and image-based data-driven damage localization. Results A workflow with a high degree of automation is established, that links large distortion-corrected microstructure data with damage localization and evolution kinetics. The workflow enables cycling up to the VHCF regime in comparatively short time spans, while maintaining unprecedented time resolution of damage evolution. Resulting data sets capture the interaction of damage with microstructural features and hold the potential to unravel a mechanistic understanding. Conclusions The proposed workflow lays the foundation for future data mining and data-driven modeling of microstructural fatigue by providing statistically meaningful data sets extendable to a wide range of materials