arXiv subjects

Robert E. Rudd

Publications and source records attributed to Robert E. Rudd.

16 recordsLinked to original sources

arXiv2026

Automated Analysis to Reveal Grain Boundary Phase Microstructures

We develop a method for analyzing grain boundary (GB) microstructures that identifies distinct interfacial phases and the dislocation line defects separating them. Similar to bulk materials, GBs can adopt multiple distinct interfacial phases and undergo first-order phase transitions. When these phases coexist, their spatial arrangement and phase junctions constitute a GB microstructure, characterized by variations in excess properties and line defects with associated dislocation content. Despite this intrinsic heterogeneity, our ability to quantitatively characterize GB microstructures remains limited, as it requires identification of individual GB phases, phase-resolved excess properties, and the Burgers content of phase junctions, capabilities not available in existing automated methods. Here, we present an automated tool that performs interfacial microstructure mapping for planar coincidence site lattice GBs. The method identifies the spatial distribution of GB phases, quantifies phase-specific excess properties, and estimates the Burgers content of GB phase junctions. We demonstrate the approach using three representative cases: (i) quantification of mass transport during diffusion-limited GB phase transformations; (ii) identification of structurally indistinguishable phases formed by vacancy and interstitial loops; and (iii) characterization of GB microstructures containing phase nuclei. More broadly, this framework enables quantitative studies of GB evolution processes, including spinodal decomposition and coarsening with direct implications for GB deformation, creep, and migration.

cond-mat.mtrl-sci↗

arXiv2024

Computing virtual dark-field X-ray microscopy images of complex discrete dislocation structures from large-scale molecular dynamics simulations

Dark-field X-ray Microscopy (DFXM) is a novel diffraction-based imaging technique that non-destructively maps the local deformation from crystalline defects in bulk materials. While studies have demonstrated that DFXM can spatially map 3D defect geometries, it is still challenging to interpret DFXM images of the high dislocation density systems relevant to macroscopic crystal plasticity. This work develops a scalable forward model to calculate virtual DFXM images for complex discrete dislocation (DD) structures obtained from atomistic simulations. Our new DD-DFXM model integrates a non-singular formulation for calculating the local strain from the DD structures and an efficient geometrical optics algorithm for computing the DFXM image from the strain. We apply the model to complex DD structures obtained from a large-scale molecular dynamics (MD) simulation of compressive loading on a single-crystal silicon. Simulated DFXM images exhibit prominent feature contrast for dislocations between the multiple slip systems, demonstrating the DFXM's potential to resolve features from dislocation multiplication. The integrated DD-DFXM model provides a toolbox for DFXM experimental design and image interpretation in the context of bulk crystal plasticity for the breadth of measurements across shock plasticity and the broader materials science community.

cond-mat.mtrl-sci↗

arXiv2023

A Novel Mechanism for the Formation of Dislocation Cell Patterns in BCC Metal

In this study, we present the first simulation results of the formation of dislocation cell wall microstructures in tantalum subjected to shock loading. Dislocation patterns and cell wall formation are important to understanding the mechanical properties of the materials in which they spontaneously arise, and yet the processing and self-assembly mechanisms leading to their formation are poorly understood. By employing transmission electron microscopy and discrete dislocation dynamics, we propose a new mechanism involving coplanar dislocations and pseudo-dipole mixed dislocation arrays that is essential to the pattern formation process. Our large-scale 3D DDD simulations demonstrate the self-organization of dislocation networks into cell walls in deformed BCC metal (tantalum) persisting at the strain 20%. The simulation analysis captures several crucial aspects of how the dislocation cell pattern affects metal plasticity, as observed in experiments. Although experimental evidence is inconclusive regarding whether cell wall formation takes place at the shock front, after the shock, during release, or when the sample has had enough time to relax post-recovery, our simulations indicate cell wall formation occurs after the shock and before release. The extended Taylor hardening composite model effectively considers the non-uniform dislocation density when cell walls form and accurately describes the corresponding flow stress.

cond-mat.mtrl-sci↗

arXiv2022

Development of slurry targets for high repetition-rate XFEL experiments

Combining an x-ray free electron laser (XFEL) with high power laser drivers enables the study of phase transitions, equation-of-state, grain growth, strength, and transformation pathways as a function of pressure to 100s GPa along different thermodynamic compression paths. Future high-repetition rate laser operation will enable data to be accumulated at >1 Hz which poses a number of experimental challenges including the need to rapidly replenish the target. Here, we present a combined shock-compression and X-ray diffraction study on vol% epoxy(50)-crystalline grains(50) (slurry) targets, which can be fashioned into extruded ribbons for high repetition-rate operation. For shock-loaded NaCl-slurry samples, we observe pressure, density and temperature states within the embedded NaCl grains consistent with observations for shock-compressed single-crystal NaCl.

hep-ex↗

arXiv2021

Nucleation of Grain Boundary Phases

We derive a theory that describes homogeneous nucleation of grain boundary (GB) phases. Our analysis takes account of the energy resulting from the GB phase junction, the line defect separating two different GB structures, which is necessarily a dislocation as well as an elastic line force due to the jump in GB stresses. The theory provides analytic forms for the elastic interactions and the core energy of the GB phase junction that, along with the change in GB energy, determine the nucleation barrier. We apply the resulting nucleation model to simulations of GB phase transformations in tungsten. Our theory explains why under certain conditions GBs cannot spontaneously change their structure even to a lower energy state.

cond-mat.mtrl-sci↗

arXiv2018

Free energy of grain boundary phases: Atomistic calculations for $Σ$5(310)[001] grain boundary in Cu

Atomistic simulations are employed to demonstrate the existence of a well-defined thermodynamic phase transformation between grain boundary (GB) phases with different atomic structures. The free energy of different interface structures for an embedded-atom-method model of the $Σ5 (310) [001]$ symmetric tilt boundary in elemental Cu is computed using the nonequilibrium Frenkel-Ladd thermodynamic integration method through molecular dynamics simulations. It is shown that the free-energy curves predict a temperature-induced first-order interfacial phase transition in the GB structure in agreement with computational studies of the same model system. Moreover, the role of vibrational entropy in the stabilization of the high-temperature GB phase is clarified. The calculated results are able to determine the GB phase stability at homologous temperatures less than $0.5$, a temperature range particularly important given the limitation of the methods available hitherto in modeling GB phase transitions at low temperatures. The calculation of GB free energies complements currently available $0\,\mathrm{K}$ GB structure search methods, making feasible the characterization of GB phase diagrams.

cond-mat.mtrl-sci↗

arXiv2018

Structures and transitions in bcc tungsten grain boundaries and their role in the absorption of point defects

We use atomistic simulations to investigate grain boundary (GB) phase transitions in el- emental body-centered cubic (bcc) metal tungsten. Motivated by recent modeling study of grain boundary phase transitions in [100] symmetric tilt boundaries in face-centered cu- bic (fcc) copper, we perform a systematic investigation of [100] and [110] symmetric tilt high-angle and low-angle boundaries in bcc tungsten. The structures of these boundaries have been investigated previously by atomistic simulations in several different bcc metals including tungsten using the the γ-surface method, which has limitations. In this work we use a recently developed computational tool based on the USPEX structure prediction code to perform an evolutionary grand canonical search of GB structure at 0 K. For high-angle [100] tilt boundaries the ground states generated by the evolutionary algorithm agree with the predictions of the γ-surface method. For the [110] tilt boundaries, the search predicts novel high-density low-energy grain boundary structures and multiple grain boundary phases within the entire misorientation range. Molecular dynamics simulation demonstrate that the new structures are more stable at high temperature. We observe first-order grain boundary phase transitions and investigate how the structural multiplicity affects the mechanisms of the point defect absorption. Specifically, we demonstrate a two-step nucleation process, when initially the point defects are absorbed through a formation of a metastable GB structure with higher density, followed by a transformation of this structure into a GB interstitial loop or a different GB phase.

cond-mat.mtrl-sci↗

arXiv2017

Predicting phase behavior of grain boundaries with evolutionary search and machine learning

The study of grain boundary phase transitions is an emerging field until recently dominated by experiments. The major bottleneck in exploration of this phenomenon with atomistic modeling has been the lack of a robust computational tool that can predict interface structure. Here we develop a new computational tool based on evolutionary algorithms that performs efficient grand-canonical grain boundary structure search and we design a clustering analysis that automatically identifies different grain boundary phases. Its application to a model system of symmetric tilt boundaries in Cu uncovers an unexpected rich polymorphism in the grain boundary structures. We find new ground and metastable states by exploring structures with different atomic densities. Our results demonstrate that the grain boundaries within the entire misorientation range have multiple phases and exhibit structural transitions, suggesting that phase behavior of interfaces is likely a general phenomenon.

cond-mat.mtrl-sci↗

arXiv2009

Void Growth in BCC Metals Simulated with Molecular Dynamics using the Finnis-Sinclair Potential

The process of fracture in ductile metals involves the nucleation, growth, and linking of voids. This process takes place both at the low rates involved in typical engineering applications and at the high rates associated with dynamic fracture processes such as spallation. Here we study the growth of a void in a single crystal at high rates using molecular dynamics (MD) based on Finnis-Sinclair interatomic potentials for the body-centred cubic (bcc) metals V, Nb, Mo, Ta, and W. The use of the Finnis-Sinclair potential enables the study of plasticity associated with void growth at the atomic level at room temperature and strain rates from 10^9/s down to 10^6/s and systems as large as 128 million atoms. The atomistic systems are observed to undergo a transition from twinning at the higher end of this range to dislocation flow at the lower end. We analyze the simulations for the specific mechanisms of plasticity associated with void growth as dislocation loops are punched out to accommodate the growing void. We also analyse the process of nucleation and growth of voids in simulations of nanocrystalline Ta expanding at different strain rates. We comment on differences in the plasticity associated with void growth in the bcc metals compared to earlier studies in face-centred cubic (fcc) metals.

cond-mat.mtrl-sci↗

arXiv2009

High-rate Plastic Deformation of Nanocrystalline Tantalum to Large Strains: Molecular Dynamics Simulation

Here we use large-scale molecular dynamics (MD) simulations of the high-rate deformation of nanocrystalline tantalum to investigate the processes associated with plastic deformation for strains up to 100%. We use initial atomic configurations that were produced through simulations of solidification in the work of Streitz et al [Phys. Rev. Lett. 96, (2006) 225701]. These 3D polycrystalline systems have typical grain sizes of 10-20 nm. We also study a rapidly quenched liquid (amorphous solid) tantalum. We apply a constant volume (isochoric), constant temperature (isothermal) shear deformation over a range of strain rates, and compute the resulting stress-strain curves to large strains for both uniaxial and biaxial compression. We study the rate dependence and identify plastic deformation mechanisms. The identification of the mechanisms is facilitated through a novel technique that computes the local grain orientation, returning it as a quaternion for each atom. We find both dislocation and twinning processes are important, and they interact in the weak strain hardening in these extremely fine-grained microstructures.

cond-mat.mtrl-sci↗

arXiv2007

First-principles calculation of mechanical properties of Si <001> nanowires and comparison to nanomechanical theory

We report the results of first-principles density functional theory calculations of the Young's modulus and other mechanical properties of hydrogen-passivated Si <001> nanowires. The nanowires are taken to have predominantly {100} surfaces, with small {110} facets according to the Wulff shape. The Young's modulus, the equilibrium length and the constrained residual stress of a series of prismatic beams of differing sizes are found to have size dependences that scale like the surface area to volume ratio for all but the smallest beam. The results are compared with a continuum model and the results of classical atomistic calculations based on an empirical potential. We attribute the size dependence to specific physical structures and interactions. In particular, the hydrogen interactions on the surface and the charge density variations within the beam are quantified and used both to parameterize the continuum model and to account for the discrepancies between the two models and the first-principles results.

cond-mat.mtrl-sci↗

arXiv2006

First-principles study of the Young's modulus of Si <001> nanowires

cond-mat.mtrl-sci↗

arXiv2005

Coarse-grained molecular dynamics: Nonlinear finite elements and finite temperature

Coarse-grained molecular dynamics (CGMD) is a technique developed as a concurrent multiscale model that couples conventional molecular dynamics (MD) to a more coarse-grained description of the periphery. The coarse-grained regions are modeled on a mesh in a formulation that generalizes conventional finite element modeling (FEM) of continuum elasticity. CGMD is derived solely from the MD model, however, and has no continuum parameters. As a result, it provides a coupling that is smooth and provides control of errors that arise at the coupling between the atomistic and coarse-grained regions. In this article, we elaborate on the formulation of CGMD, describing in detail how CGMD is applied to anharmonic solids and finite temperature simulations. As tests of CGMD, we present in detail the calculation of the phonon spectra for solid argon and tantalum in 3D, demonstrating how CGMD provides a better description of the elastic waves than that provided by FEM. We also present elastic wave scattering calculations that show the elastic wave scattering is more benign in CGMD than FEM. We also discuss the dependence of scattering on the properties of the mesh. We introduce a rigid approximation to CGMD that eliminates internal relaxation, similar to the Quasicontinuum technique, and compare it to the full CGMD.

cond-mat.mtrl-sci↗

arXiv1998

Coupling of Length Scales and Atomistic Simulation of MEMS Resonators

We present simulations of the dynamic and temperature dependent behavior of Micro-Electro-Mechanical Systems (MEMS) by utilizing recently developed parallel codes which enable a coupling of length scales. The novel techniques used in this simulation accurately model the behavior of the mechanical components of MEMS down to the atomic scale. We study the vibrational behavior of one class of MEMS devices: micron-scale resonators made of silicon and quartz. The algorithmic and computational avenue applied here represents a significant departure from the usual finite element approach based on continuum elastic theory. The approach is to use an atomistic simulation in regions of significantly anharmonic forces and large surface area to volume ratios or where internal friction due to defects is anticipated. Peripheral regions of MEMS which are well-described by continuum elastic theory are simulated using finite elements for efficiency. Thus, in central regions of the device, the motion of millions of individual atoms is simulated, while the relatively large peripheral regions are modeled with finite elements. The two techniques run concurrently and mesh seamlessly, passing information back and forth. This coupling of length scales gives a natural domain decomposition, so that the code runs on multiprocessor workstations and supercomputers. We present novel simulations of the vibrational behavior of micron-scale silicon and quartz oscillators. Our results are contrasted with the predictions of continuum elastic theory as a function of size, and the failure of the continuum techniques is clear in the limit of small sizes. We also extract the Q value for the resonators and study the corresponding dissipative processes.

cond-mat.mtrl-sci↗

arXiv1998

The Josephson Effect in Single Spin Superconductors

The Josephson Effect provides a primary signature of single spin superconductivity (SSS), the as yet unobserved superconducting state which was proposed recently as a low temperature phase of half-metallic antiferromagnets. These materials are insulating in the spin-down channel but are metallic in the spin-up channel. The SSS state is characterized by a unique form of p-wave pairing within a single spin channel. We develop the theory of a rich variety of Josephson effects that arise due to the form of the SSS order parameter. Tunneling is allowed at a SSS-SSS' junction but of course depends on the relative orientation of their order parameters. No current flows between an SSS and an s-wave BCS system due to their orthogonal symmetries, which potentially can be used to distinguish SSS from other superconducting states. Single spin superconductors also offer a means to probe other materials, where tunneling is a litmus test for any form of ``triplet'' order parameter.

cond-mat.supr-con↗

arXiv1997

Single Spin Superconductivity: Formulation and Ginzburg-Landau Theory

We describe a novel superconducting phase that arises due to a pairing instability of the half-metallic antiferromagnetic (HM AFM) normal state. This single spin superconducting (SSS) phase contains broken time reversal symmetry in addition to broken gauge symmetry, the former due to the underlying magnetic order in the normal state. A classification of normal state symmetries leads to the conclusion that the HM AFM normal phase whose point group contains the inversion operator contains the least symmetry possible which still allows for a zero momentum pairing instability. The Ginzburg-Landau free energy for the superconducting order parameter is constructed consistent with the symmetry of the normal phase, electromagnetic gauge invariance and the crystallographic point group symmetry including inversion. For cubic, hexagonal and tetragonal point groups, the possible symmetries of the superconducting phase are classified, and the free energy is used to construct a generalized phase diagram. We identify the leading candidate out of the possible SSS phases for each point group. The symmetry of the superconducting phase is used to determine the cases where the gap function has generic zeros (point or line nodes) on the Fermi surface. Such nodes always occur, hence thermodynamic properties will have power-law behavior at low temperature.

cond-mat.supr-con↗