Mesoscale simulations of discrete defects in metals provide an ideal framework to investigate the micro-scale mechanisms governing the plastic deformation under high thermal and mechanical loading conditions. To bridge size and time-scale while limiting computational effort, typically the concept of representative volume elements (RVEs) is employed. This approach considers the microstructure evolution in a volume that is representative of the overall material behavior. However, in settings with complex thermal and mechanical loading histories careful consideration of the impact of modeling constraints in terms of time scale and simulation domain on predicted results is required. We address the representation of heterogeneous dislocation structure formation in simulation volumes using the example of residual stress formation during cool-down of laser powder-bed fusion (LPBF) of AISI 316L stainless steel. This is achieved by a series of large-scale three-dimensional discrete dislocation dynamics (DDD) simulations assisted by thermo-mechanical finite element modeling of the LPBF process. Our results show that insufficient size of periodic simulation domains can result in dislocation patterns that reflect the boundaries of the primary cell. More pronounced dislocation interaction observed for larger domains highlight the significance of simulation domain constraints for predicting mechanical properties. We formulate criteria that characterize representative volume elements by capturing the conformity of the dislocation structure to the bulk material. This work provides a basis for future investigations of heterogeneous microstructure formation in mesoscale simulations of bulk material behavior.
Results of recent large-scale molecular dynamics simulations of dislocation-mediated solid plasticity are campared with predictions of the statistical thermodynamic theory of these phenomena. These computational and theoretical analyses are in substantial agreement with each other in both their descriptions of strain-rate dependent steady plastic flow and of a transient stress peak associated with initially small densities of dislocations. The comparisons between the numerical simulations and basic theory reveal inconsistencies in some conventional phenomenological descriptions of solid plasti…
Starting from the assumption that all possible orientations of grains are equally probable, we prove that the geometric factor of thermodynamic dislocation theory for polycrystals subjected to axially symmetric tension or compression must be equal to 2. We then use large-scale least-square analysis to identify the physics based parameters of this theory and show that the simulated stress-strain curves for OFHC copper, ARMCO iron and 4340 steel agree well with the experiments of Johnson and Cook.
The statistical-thermodynamic dislocation theory developed in previous papers is used here in an analysis of high-temperature deformation of aluminum and steel. Using physics-based parameters that we expect theoretically to be independent of strain rate and temperature, we are able to fit experimental stress-strain curves for three different strain rates and three different temperatures for each of these two materials. Our theoretical curves include yielding transitions at zero strain in agreement with experiment. We find that thermal softening effects are important even at the lowest temperat…
We study electronic and thermoelectric transport in a type I Weyl semimetal nanojunction, with a torsional dislocation defect, in the presence of an external magnetic field parallel to the dislocation axis. The defect is modeled in a cylindrical geometry, as a combination of a gauge field accounting for torsional strain, and a delta-potential barrier for the lattice mismatch effect. In the Landauer formalism, we find that due to the combination of strain and magnetic field, the electric current exhibits chiral valley-polarization, and the conductance displays the signature of Landau levels. We…
From their birth in the manufacturing process, materials inherently contain defects that affect the mechanical behavior across multiple length and time-scales, including vacancies, dislocations, voids and cracks. Understanding, modeling, and real-time simulation of the underlying stochastic micro-structure defect evolution is therefore vital towards multi-scale coupling and propagating numerous sources of uncertainty from atomistic to eventually aging continuum mechanics. We develop a graph-based surrogate model of dislocation glide for computation of dislocation mobility. We model an edge dis…
The impact of decorated dislocations on the effective thermal conductivity of GaN is investigated by means of equilibrium molecular dynamics simulations via the Green-Kubo approach. The formation of "nanowires" by a few atoms of In in the core of dislocations in wurtzite GaN is found to affect the thermal properties of the material, as it leads to a significant decrease of the thermal conductivity, along with an enhancement of its anisotropic character. The thermal conductivity of In-decorated dislocations is compared to the ones of pristine GaN, InN, and random and ordered InxGa1-xN alloy, to…
Cd1-xZnxTe (CZT) crystals are the leading semiconductors for radiation detection, but their application is limited by the high cost of detector-grade materials. High crystal costs primarily result from property non-uniformity that causes low manufacturing yield. While tremendous efforts have been made in the past to reduce Te inclusions / precipitates in CZT, this has not resulted in an anticipated improvement in material property uniformity. Moreover, it is recognized that in addition to Te particles, dislocation cells can also cause electric field perturbation and the associated property non…
The mechanical behaviors of polycrystalline solids are determined by the interplay between phenomena governed by two different thermodynamic temperatures: the configurational effective temperature that controls the density of dislocations, and the ordinary kinetic-vibrational temperature that controls activated depinning mechanisms and thus deformation rates. This paper contains a review of the effective-temperature theory and its relation to conventional dislocation theories. It includes a simple illustration of how these two thermal effects can combine to produce a predictive theory of spati…
Additive manufacturing (AM) by laser powder bed fusion (L-PBF) leads to the formation of a rich, hierarchical microstructure, including dislocation cell structures and elemental segregation. This structure has profound impacts on the corrosion behavior and mechanical properties of printed materials. In this study, we use in situ liquid cell scanning transmission electron microscope (STEM) to directly characterize the nanoscale origins of corrosion initiation in AM 316L stainless steel. Under applied anodic potentials, we found that the dislocation cellular boundaries were preferentially corrod…
Additive manufacturing (AM) of metallic components promises many advantages over conventional manufacturing processes through high design flexibility across multiple length scales and precision coupled with an astonishing combination of mechanical properties. Characterizing the relationship between microstructure and mechanical properties remains one of the major challenges for this novel technology. A natural precursor is identifying the influence of the processing path on the developing microstructure. We combine experimental studies of single-track laser powder bed fusion (LPBF) scans of AI…
The interaction between edge dislocations and Guinier-Preston zones in an Al-Cu alloy was analyzed by means of atomistic simulations. The different thermodynamic functions that determine the features of these obstacles for the dislocation glide were computed using molecular statics, molecular dynamics and the nudged elastic band method. It was found that Guinier-Preston zones are sheared by dislocations and the rate at which dislocations overcome the precipitate is controlled by the activation energy, $ΔU$, in agreement with the postulates of the harmonic transition state theory. Moreover, the…
The presence and evolution of defects that appear in the manufacturing process play a vital role in the failure mechanisms of engineering materials. In particular, the collective behavior of dislocation dynamics at the mesoscale leads to avalanche, strain bursts, intermittent energy spikes, and nonlocal interactions producing anomalous features across different time- and length-scales, directly affecting plasticity, void and crack nucleation. Discrete Dislocation Dynamics (DDD) simulations are often used at the meso-level, but the cost and complexity increase dramatically with simulation time.…
Thermal fracture is prevalent in many engineering problems and is one of the most devastating defects in metal additive manufacturing. Due to the interactive underlying physics involved, the computational simulation of such a process is challenging. In this work, we propose a thermo-mechanical phase-field fracture model, which is based on a thermodynamically consistent derivation. The influence of different coupling terms such as damage-informed thermomechanics and heat conduction and temperature-dependent fracture properties, as well as different phase-field fracture formulations, are discuss…
Numerical simulation of the dislocation motion in 2D Frenkel - Kontorova (FK) model in the thermostat shows an unusual dynamical behavior. It appears that ''kink'' regime of dislocation gliding takes place in a certain region of parameters of the model but, in disagreement with the common views about the dislocation motion under plastic deformation condition, the kinks appear to be similar to sine-Gordon solitons despite the discreteness of the lattice, damping and thermal fluctuations. At high enough stresses and temperatures the motion of the dislocation is accompanied by its oscillations ra…
This article is written in memory of Pierre Hohenberg with appreciation for his deep commitment to the basic principles of theoretical physics. I summarize recent developments in the theory of dislocation-enabled deformation of crystalline solids. This topic is especially appropriate for the Journal of Statistical Physics because materials scientists, for decades, have asserted that statistical thermodynamics is inapplicable to dislocations. By use of simple, first-principles analyses and comparisons with experimental data, I argue that these materials scientists have been wrong, and that this…
Among the several flexible thermoelectric modules in existence, sintered Bi-Te-based modules represent a viable option because of their high output power density and flexibility, which enables the use of arbitrary heat sources. We have fabricated Bi-Te-based modules with a large-scalable fabrication process and improved their output performance. The reduction in the interconnection resistance, using thick electrodes of the flexible printed circuit, significantly improves the module's output power to 87 mW/cm$^{2}$ at $ΔT$ = 70 K, which is 1.3-fold higher than a previous prototype module. Furth…
To understand how dislocations form ordered structures during the deformation of metals, we perform computer simulation studies of the dynamics and patterning of screw dislocations in two dimensions. The simulation is carried out using an idealized atomistic model with anti-plane displacements only; we show that this system is an analog of the two-dimensional XY rotor model. Simulation studies show that under a constant applied shear strain rate, the flow of dislocations spontaneously coalesces to form narrow dislocation-rich channels separated by wide dislocation-free regions, so that the app…
Grain structure plays a key role in the mechanical properties of alloy materials. Engineering the grain structure requires a comprehensive understanding of the evolution of grain boundaries (GBs) when a material is subjected to various manufacturing processes. To this end, we present a computationally efficient framework to describe the co-evolution of bulk plasticity and GBs. We represent GBs as diffused geometrically necessary dislocations, whose evolution describes GB plasticity. Under this representation, the evolution of GBs and bulk plasticity is described in unison using the evolution e…
Tetradymite-structured chalcogenides such as bismuth telluride Bi_{2}Te_{3} are of significant interest for thermoelectric energy conversion and as topological insulators. Dislocations play a critical role during synthesis and processing of such materials and can strongly affect their functional properties. The dislocations between quintuple layers present special interest since their core structure is controlled by the van der Waals interactions between the layers. In this work, using atomic-resolution electron microscopy, we resolve the basal dislocation core structure in Bi_{2}Te_{3}, quant…
Strain engineering is critical to the performance enhancement of electronic and thermoelectric devices because of its influence on the material thermal conductivity. However, current experiments cannot probe the detailed physics of the phonon-strain interaction due to the complex, inhomogeneous, and long-distance features of the strain field in real materials. Dislocations provide us with an excellent model to investigate these inhomogeneous strain fields. In this study, non-equilibrium molecular dynamics simulations were used to study the lattice thermal conductivity of PbTe under different s…
Plastic inhomogeneity, particularly localised strain, is one of the main mechanisms responsible for failures in engineering alloys. This work studied the spatial arrangement and distribution of microstructure and their influence in the plastic inhomogeneity of Inconel 718 fabricated by additive manufacturing (AM). In particular, the density and spatial distribution of geometrically necessary dislocations (GNDs) and the crystallographic texture components were examined in relation to the spatial plastic deformation. In-situ tensile testing coupled with microscopy and EBSD was performed to under…
Thermomechanical processing such as annealing is one of the main methods to tailor the mechanical properties of materials, however, much is unknown about the reorganization of dislocation structures deep inside macroscopic crystals that give rise to those changes. Here, we demonstrate the self-organization of dislocation structures upon high-temperature annealing in a mm-sized single crystal of aluminum. We map a large embedded 3D volume ($100\times300\times300$ $μ$m$^3$) of dislocation structures using dark field x-ray microscopy (DFXM), a diffraction-based imaging technique. Over the wide fi…
The approach of nonequilibrium evolution thermodynamics earlier offered is developed. It helps to describe the processes of defect formation within the adiabatic approximation. The basic equations system depends on the initial defects distribution (dislocations and grain boundaries). The phase diagram is determined with the domains of the realization of different limiting structure types. The interaction effect of several defect types on the formation of a limiting structure is investigated in terms of the internal energy. The conditions of the formation of two limiting structures are found. T…
The close-range interaction of dislocations and solute clusters in the Al-Mg binary system is studied by means of atomistic simulations. We evaluate the binding energy of dislocations to the thermodynamically stable solute atmospheres that form around their cores, at various temperatures and average solid solution concentrations. A measure of the cluster size that renders linear the relationship between the binding energy and the cluster size is identified. It is shown that as the temperature increases the representative cluster dissolves following an Arrhenius law. The corresponding activatio…
Topological insulators are frequently also one of the best known thermoelectric materials. It has been recently discovered that in 3D topological insulators each skew dislocation can host a pair of 1D topological states a helical TLL. We derive exact analytical formulas for thermoelectric Seebeck coefficient in TLL and investigate up to what extent one can ascribe the outstanding thermoelectric properties of Bi 2 Te 3 to these 1D topological states. To this end we take a model of a dense dislocation network and find an analytic formula for an overlap between 1D (the TLL) and 3D electronic stat…
Homogenization is one of the critical stages in the post-heat treatment of additive manufacturing (AM) component to achieve uniform microstructure. During homogenization, grain coarsening could be an issue to reserve strength, which requires careful design of both time and temperature. Therefore, a proper design of homogenization becomes particularly important for AM design, for which work hardening is usually no longer an option. In this work, we discovered an intriguing phenomenon during homogenization of suction-cast and AM Inconel 718 superalloys. Through both short and long-term isotherma…
A computer simulation of thermofluctuation nucleation of kinks on dislocations and their dynamics is carried out in the framework of two-dimensional (2D) Frenkel-Kontorova model. It is shown that at relatively low temperatures and applied stresses the kinks can appear as a result of developing instability of phonon modes localized in the vicinity of the dislocation. The transition from this mechanism to the ordinary thermofluctuation kink nucleation with temperature increase can reveal itself in the peculiarities of yield stress temperature dependence.
Refractory high entropy alloys (R-HEAs) are having properties and uses as high strength and high hardness materials for ambient and high temperature, aerospace and nuclear radiation tolerance applications, orthopedic applications etc. The mechanical properties like yield strength and ductility of TaNbHfZr R-HEA depend on the local nanostructure and chemical ordering. In this study we have computationally obtained various properties of the TaNbHfZr alloy like the role of configurational entropy in the thermodynamic property, rate of evolution of nanostructure morphology in thermally annealed sy…
Dislocations can climb out of their glide plane by absorbing (or emitting) point defects (vacancies and self-interstitial atoms (SIAs)). In contrast with conservative glide motion, climb relies on the point defects' thermal diffusion and hence operates on much longer timescales, leading to some forms of creep. Whilst equilibrium point defect concentrations allow dislocations to climb to relieve non-glide stresses, point defect supersaturations also lead to osmotic forces, driving dislocation motion even in the absence of external stresses. Self-interstitial atoms typically have significantly h…
This work introduces a model for large-strain, geometrically nonlinear elasto-plastic dynamics in single crystals. The key feature of our model is that the plastic dynamics are entirely driven by the movement of dislocations, that is, $1$-dimensional topological defects in the crystal lattice. It is well known that glide motion of dislocations is the dominant microscopic mechanism for plastic deformation in many crystalline materials, most notably in metals. We propose a novel geometric language, built on the concepts of space-time "slip trajectories" and the "crystal scaffold" to describe the…
Tailoring the physical properties of complex materials for targeted applications requires optimizing the microstructure and crystalline defects that influence electrical and thermal transport, and mechanical properties. Laser surface remelting can be used to modify the sub-surface microstructure of bulk materials and hence manipulate their properties locally. Here, we introduce an approach to perform remelting in a reactive nitrogen atmosphere, in order to form nitrides and induce segregation of nitrogen to structural defects. These defects arise from the fast solidification of the full-Heusle…
Thin shell carbon fiber composites have great potential for structures that require large recoverable deformations, high stiffness and low weight, as in deployable space structures, biomedical devices and robotics. Despite being astonishingly flexible in fiber direction, thin shells are highly sensitive to off-axis loading. High sensitivity to imperfections, manufacturing limitations and a missing in-depth mechanical understanding hinders the creation of transversely robust shells. This paper provides crucial insights into the factors influencing the transverse strength of ultra-thin composite…
High velocity impact between crystalline surfaces is important for a range of material phenomena, yet a fundamental understanding of the effect of surface structure, energetics and kinetics on the underlying thermo-mechanical response remains elusive. Here, we employ non-equilibrium molecular dynamics (NEMD) simulations to describe the nanoscale dynamics of the high velocity impact between commensurate and incommensurate monocrystalline (001) copper surfaces. For impact velocities in the range 100-1200 m/s, the kinetic energy dissipation involves nucleation and emission of dislocation loops fr…
Ni-based superalloy Inconel-718 is ubiquitous in metal 3D printing where high cooling rate and thermal gradient are present. These manufacturing conditions are conducive to high initial dislocation density and porosity or void in the material. This work proposes a molecular dynamics (MD) analysis method that can examine the role of dislocations, cooling rates, void, and their interactions governing the material properties and failure mechanism in Inconel-718 using Embedded Atom Method (EAM) potential. Three different structures: nanowire (NW), nanopillar, and nanoplate are used throughout this…
Numerical simulations are used in this work to investigate aspects of microstructure and microsegregation during rapid solidification of a Ni-based superalloy in a laser powder bed fusion additive manufacturing process. Thermal modeling by finite element analysis simulates the laser melt pool, with surface temperatures in agreement with in situ thermographic measurements on Inconel 625. Geometric and thermal features of the simulated melt pools are extracted and used in subsequent mesoscale simulations. Solidification in the melt pool is simulated on two length scales. For the multicomponent a…
Architected materials produced by powder bed fusion metal additive manufacturing technique offer realization of complex structural hierarchies that mimic the principles of crystal plasticity while still being ultralight-weight, though suffering from deep-rooted multiscale defects including microstructural heterogeneity caused by the complex thermo-mechanical transients in the melt pool. Here we manufacture meta-crystal 316L stainless steel microlattice structures by selective laser melting process for utilizing the strain localization mechanism in bulk structures akin to dislocation slip media…
High-density and nanosized deformation twins in face-centered cubic (fcc)materials can effectively improve the combination of strength and ductility. However, the microscopic dislocation mechanisms enabling a high twinnability remain elusive. Twinning usually occurs via continuous nucleation and gliding of twinning partial dislocations on consecutive close-packed atomic planes. Here we unveil a completely different twinning mechanism being active in metastable fcc materials. The transformation-mediated twinning (TMT) is featured by a preceding displacive transformation from the fcc phase to th…
Linear complexions are defect states that have been recently discovered along dislocations in body centered cubic Fe-based alloys. In this work, we use atomistic simulations to extend this concept and explore segregation-driven structural transitions at dislocations in face centered cubic alloys. We identify a variety of stable, nanoscale-size structural and chemical states, which are confined near dislocations and can be classified as linear complexions. Depending on the alloy system and thermodynamic conditions, such new states can preserve, partially modify, or completely replace the origin…
Both continuous and discontinuous precipitation is known to occur in CuAg alloys. The precipitation of Ag-rich phase has been experimentally investigated by atom probe tomography and transmission electron microscopy after ageing treatment of Cu-5%wtAg at 440$^\circ$C during 30'. Both continuously and discontinuously formed precipitates have been observed. The precipitates located inside the grains exhibit two different faceted shapes: tetrahedral and platelet-shaped precipitates. Dislocations accommodating the high misfit at the interface between the two phases have also been evidenced. Based …
Acoustic emission is used here to study melting and solidification of embedded indium particles in the size range of 0.2 to 3 um in diameter and to show that dislocation generation occurs in the aluminum matrix to accommodate a 2.5% volume change. The volume averaged acoustic energy produced by indium particle melting is similar to that reported for bainite formation upon continuous cooling. A mechanism of prismatic loop generation is proposed to accommodate the volume change and an upper limit to the geometrically necessary increase in dislocation density is calculated as 4.1 x 10^9 cm^-2 for…
Controlling the growth kinetics from the vapor phase has been a powerful paradigm enabling a variety of metastable epitaxial semiconductors such as Sn-containing group IV semiconductors (Si)GeSn. In addition to its importance for emerging photonic and optoelectronic applications, this class of materials is also a rich platform to highlight the interplay between kinetics and thermodynamic driving forces during growth of strained, nonequilibrium alloys. Indeed, these alloys are inherently strained and supersaturated in Sn and thus can suffer instabilities that are still to be fully elucidated. I…
