Learning dislocation dynamics mobility laws from large-scale MD simulations
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97 MATHEMATICS AND COMPUTING↗
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Ductile-brittle transition of thoriated chromium.
Unalloyed chromium and chromium containing approximately 3 wt % ThO2 were prepared from powder produced by a chemical vapor deposition process. When rolled to sheet and tested in tension, it was found that the thoriated material had a lower ductile-to-brittle transition temperature (DBTT) than unalloyed chromium. This ductilizing was evident both in the as-rolled condition and after the materials had been annealed for 1 hour at 1200 C. The improved ductility in thoriated chromium may be associated with several possible mechanisms: (1) particles may disperse slip, such that critical stress or strain concentrations for crack nucleation are more difficult to achieve; (2) particles may act as dislocation sources, thus providing mobile dislocations in this normally source-poor material, in a manner similar to prestraining; and (3) particles in grain boundaries may help to transmit slip across the boundaries, thus relieving stress concentrations and inhibiting crack nucleation.
Wilcox, B. A.↗
Low-temperature failure mechanism of [001] niobium micropillars under uniaxial tension
The plasticity of body-centered cubic (bcc) metals is dependent of temperature as well as sample dimension at the micrometer scale, but the effects of cryogenic temperature on the plasticity and the related failure process in micron-sized bcc metals have not been studied under uniaxial tension. In this work, we utilized in situ cryogenic micro-tensile tests, transmission electron microscopy, and dislocation dynamic simulations to examine the plasticity and failure processes of [001]-oriented bcc niobium micropillars. Our study reveals that a strong suppression of cross-slip at low temperatures prevents dislocation multiplication and leads to a dislocation starvation state, at which no mobile dislocation exists due to the rapid annihilation of dislocations at free surfaces. New dislocations are then nucleated until stress concentration at a slip step creates a micro-crack, the propagation of which leads to catastrophic failure. As a result, this unique failure process results from the combined effects of sample dimension and temperature.
36 MATERIALS SCIENCE↗
Length scales and scale-free dynamics of dislocations in dense solid solutions
The fundamental interactions between an edge dislocation and a random solid solution are studied by analyzing dislocation line roughness profiles obtained from molecular dynamics simulations of Fe 0.70 Ni 0.11 Cr 0.19 over a range of stresses and temperatures. These roughness profiles reveal the hallmark features of a depinning transition. Namely, below a temperature-dependent critical stress, the dislocation line exhibits roughness in two different length scale regimes which are divided by a so-called correlation length. This correlation length increases with applied stress and at the critical stress (depinning transition or yield stress) formally goes to infinity. Above the critical stress, the line roughness profile converges to that of a random noise field. Motivated by these results, a physical model is developed based on the notion of coherent line bowing over all length scales below the correlation length. Above the correlation length, the solute field prohibits such coherent line bow outs. Using this model, we identify potential gaps in existing theories of solid solution strengthening and show that recent observations of length-dependent dislocation mobilities can be rationalized.
36 MATERIALS SCIENCE↗
Microhardness of carbon-doped (111) p-type Czochralski silicon
The effect of carbon on (111) p-type Czochralski silicon is examined. The preparation of the silicon and microhardness test procedures are described, and the equation used to determine microhardness from indentations in the silicon wafers is presented. The results indicate that as the carbon concentration in the silicon increases the microhardness increases. The linear increase in microhardness is the result of carbon hindering dislocation motion, and the effect of temperature on silicon deformation and dislocation mobility is explained. The measured microhardness was compared with an analysis which is based on dislocation pinning by carbon; a good correlation was observed. The Labusch model for the effect of pinning sites on dislocation motion is given.
Danyluk, S.↗
Accelerating discrete dislocation dynamics simulations with graph neural networks
Discrete dislocation dynamics (DDD) is a widely employed computational method to study plasticity at the mesoscale that connects the motion of dislocation lines to the macroscopic response of crystalline materials. However, the computational cost of DDD simulations remains a bottleneck that limits its range of applicability. Here, we introduce a new DDD-GNN framework in which the expensive time-integration of dislocation motion is entirely substituted by a graph neural network (GNN) model trained on DDD trajectories. As a first application, we demonstrate the feasibility and potential of our method on a simple yet relevant model of a dislocation line gliding through an array of obstacles. We show that the DDD-GNN model is stable and reproduces very well unseen ground-truth DDD simulation responses for a range of straining rates and obstacle densities, without the need to explicitly compute nodal forces or dislocation mobilities during time-integration. Our approach opens new promising avenues to accelerate DDD simulations and to incorporate more complex dislocation motion behaviors.
36 MATERIALS SCIENCE↗
A critical dislocation velocity for serration mechanism transition in a nickel-chromium solid solution alloy
Here, the influence of strain rate across three orders of magnitude (1.70 × 10 –5 /s to 1.43 × 10 –2 /s) along with the effect of the plastic strain accumulation (up to 10%) on the serrated plastic flow were investigated in the nickel-chromium (Ni-Cr) solid solution alloy Nimonic 75 by performing constant-strain-rate tension testing at 600 °C. As the strain rate decreased, the critical strain for the onset of serrations transitioned from normal behavior to inverse behavior. The serrated flow was characterized as Type A+B serration at high strain rate (1.43 × 10 –2 /s). In the intermediate strain-rate regime (1.43 × 10 –3 /s and 1.45 × 10 –4 /s), Type B serrations were observed and followed by a transformation to Type C+B serrations. At the low strain rate (1.70 × 10 –5 /s), the plastic flow immediately displayed Type C serrations, which later evolved into Type C+B serrations. Regardless of the strain rate, plastic strain, or dislocation density, a critical dislocation velocity falling in the range of 1.2 × 10 –6 – 2.2 × 10 –6 m/s was identified to signify the onset of Type C serration, whereby the mobile dislocations break free from the solute cloud for short bursts of deformation. Finally, a novel model by solute rearrangement across dislocation cores was used to understand how the critical dislocation velocity is quantitatively determined by the rate at which solute atoms are able to hop across the glide plane as a partial dislocation core moves through the lattice.
36 MATERIALS SCIENCE↗
Ductility enhancement from interface dislocation sources in a directionally solidified beta + gamma + gamma-prime Ni-Fe-Al composite alloy
A directionally solidified beta + gamma + gamma-prime Ni-Fe-Al in situ composite alloy of composition Ni50Fe30Al20 has been used to investigate the effect of a plastically soft second phase on the mechanical behavior of a B2 ordered intermetallic alloy. This material exhibits extensive plasticity during compressive deformation at room temperature and fails in shear with extensive gamma + gamma-prime lamellar or rod pullout. The material also exhibits about 10 percent tensile elongation to fracture at room temperature, with final fracture that includes substantial necking of the gamma + gamma-prime lamellae or rods. Observation of slip lines and dislocation substructures discloses that the normally brittle beta matrix undergoes extensive plasticity in order to deform compatibly with the more ductile gamma phase. The plasticity of the beta matrix is accomplished by the generation of glissile dislocations into the beta matrix from the beta/gamma interface region and is enhanced because of a favorable beta-gamma orientation relationship for slip transfer. Ductility enhancement from interface-generated mobile dislocations generated from beta-gamma interfaces is compared to that observed in film-coated beta-NiAl single crystals and FeAl polycrystals.
Larsen, M.↗
Dislocation dynamics during the growth of silicon ribbon
The thermal viscoplastic stresses and the dislocation densities in silicon ribbon are computed for an axially changing thermal profile by using an iterative finite difference method. A material constitutive equation (Haasen-Sumino model) which involves an internal variable (mobile dislocation density) is used. The results are interpreted as showing that there is a maximum width of silicon ribbon that can be grown when viscoplasticity and dislocations are considered. This maximum width limitation does not exist if the material behavior is elastic.
Dillon, O. W., Jr.↗
Investigation of Strain Aging in the Ordered Intermetallic Compound beta-NiAl
The phenomenon of strain aging has been investigated in polycrystalline and single crystal NiAl alloys at temperatures between 300 and 1200 K. Static strain aging studies revealed that after annealing at 1100 K for 7200 s (i.e., 2h) followed by furnace cooling, high purity, nitrogen-doped and titanium-doped polycrystalline alloys exhibited continuous yielding, while conventional-purity and carbon-doped alloys exhibited distinct yield points and Luders strains. Prestraining by hydrostatic pressurization removed the yield points, but they could be reintroduced by further annealing treatments. Yield points could be reintroduced more rapidly if the specimens were prestrained uniaxially rather than hydrostatically, owing to the arrangement of dislocations into cell structures during uniaxial deformation. The time dependence of the strain aging events followed at t(exp 2/3) relationship suggesting that the yield points observed in polycrystalline NiAl were the result of the pinning of mobile dislocations by interstitials, specifically carbon. Between 700 and 800 K, yield stress plateaus, yield stress transients upon a ten-fold increase in strain rate, work hardening peaks, and dips in the strain rate sensitivity (SRS) have been observed in conventional-purity and carbon-doped polycrystals. In single crystals, similar behavior was observed; in conventional-purity single crystals, however, the strain rate sensitivity became negative resulting in serrated yielding, whereas, the strain rate sensitivity stayed positive in high purity and in molybdenum-doped NiAl. These observations are indicative of dynamic strain aging (DSA) and are discussed in terms of conventional strain aging theories. The impact of these phenomena on the composition-structure-property relations are discerned. Finally, a good correlation has been demonstrated between the properties of NiAl alloys and a recently developed model for strain aging in metals and alloys developed by Reed-Hill et al.
Weaver, Mark Lovell↗
Direct comparison between experiments and dislocation dynamics simulations of high rate deformation of single crystal copper
A long standing challenge in computational materials science is to establish a quantitative connection between the macroscopic properties of plastic deformation with the microscopic mechanisms of dislocations in crystalline materials. Although the discrete dislocation dynamics (DDD) simulation method has been developed for several decades with the goal of addressing this challenge, a one-to-one comparison between the DDD predictions on single crystal stress–strain curves and experimental measurements under identical conditions has not been possible to date. Such a comparison is an essential step towards establishing a dislocation-physics based theory of plasticity and a multiscale framework of the plastic behaviors of crystalline materials. Here we provide direct comparisons between the stress–strain curves of Cu single crystals under high strain rate loading in the [0 0 1] and [0 1 1] directions obtained from miniaturized desktop Kolsky bar experiments and those from DDD simulations under identical loading conditions. With an appropriate set of parameters, DDD simulations can produce stress–strain curves that are in reasonable agreement with the experimental results. However, the dislocation mobility values needed to achieve this agreement are an order of magnitude lower than expected based on previous measurements and atomistic simulations. We hypothesize that this discrepancy could be caused by drag forces from jogs and point defects produced during the plastic deformation. Cross-slip of screw dislocations is also found to be necessary to capture the experimental stress–strain behavior, especially for the [0 1 1] loading direction. Finally, this work provides an example of how direct comparisons between DDD simulations and experimental measurements can provide new insight into the fundamental mechanisms of plastic deformation.
36 MATERIALS SCIENCE↗
Insights into the soft brittle-to-ductile transition from discrete dislocation dynamics
The Brittle-to-ductile transition (BDT) in body centered cubic metals exhibits a soft transition wherein the fracture toughness gradually rises to before the onset of ductility. The resultant brittle-to-ductile transition temperature can be described with an Arrhenius relationship whose activation energy is related to plasticity in the material. To provide further insight into the nature of the BDTT, in this work we utilized a discrete dislo- cation dynamics model with a crack to simulate the BDT and how it depends on the thermally activated nature of plasticity. The interrelationship between the BDT activation energy and the dislocation mobility parameters were determined via the calculation of first order sensitivity coefficients. This analysis allows us to demonstrate that the activation energy for the BDT is directly related to the activation energy for plasticity through an effective stress that defines this relationship. This effective stress physically is the average stress on the dislocations that move out of the crack. Lastly, we are able to show that this effective stress is dictated by the low temperature fracture toughness or cleave energy of the material and the source position, the latter of which can be affected by processing. Collectively, these results provide new insight into what controls the thermal activation of the BDT and what are the important parameters to control it.
36 MATERIALS SCIENCE↗
The potential for ductility enhancement from surface and interface dislocation sources in NiAl
Limited ductility and toughness of NiAl and related aluminides near room temperature pose major problems in their potential application as structural materials. An analysis of these problems is presented as part of a review of the flow and fracture behavior of binary NiAl. Following this discussion is a demonstration that conditions of elastic and plastic constraint associated with phase boundaries afforded by surface films, internal lamellae, or precipitates may introduce sufficient densities of mobile dislocations to enhance the ductility of NiAl-based materials by significant amounts. Examples of this behavior are presented for several model materials, including 001- and 123-oriented single crystals of oxide-coated NiAl, directionally solidified beta-gamma-prime (Ni70Al30) and beta-gamma (Ni50Fe30Al20) in situ composites, and several NiAl/precipitate systems. The nature of the resulting dislocation substructures and the effects of several materials variables are described.
Noebe, R. D.↗
Tensile Creep of Polycrystalline Near-Stoichiometric NiAl
Long term tensile creep studies were conducted on binary NiAl in the temperature range 700-1200 K with the objectives of characterizing and understanding the creep mechanisms. Inverse and normal primary creep curves were observed depending on stress and temperature. It was concluded that the creep of NiAl is limited by dislocation mobility. The stress exponent for creep, n, increased from 5.5 at 1200 K to 13.9 at 700 K. The true activation energy for creep, Qc, was constant and equal to about 400 kJ per mole between 20 and 50 MPa but decreased to a constant value of 250 kJ per mole between 50 and 110 MPa. The activation energy was observed to be stress dependent above 110 MPa. The tensile creep results reported in this investigation were compared with compression creep data reported in the literature. A detailed discussion of the probable dislocation creep mechanisms governing compressive and tensile creep of NiAl is presented. It is concluded that the non-conservative motion of jogs on screw dislocations influenced the nature of the primary creep curves, where the climb of these jogs involves either the next nearest neighbor or the six-jump cycle vacancy diffusion mechanism. The probable nature of the atom vacancy exchange that occur within the core of an edge dislocation undergoing climb in NiAl are schematically examined.
Raj, Sai V.↗
Compression and Tensile Creep of Binary NiAl
Compression creep and long term tensile creep studies were conducted on cast and extruded binary NiAl in the temperature range 700-1200 K with the objectives of characterizing and understanding the creep mechanisms. Inverse and normal primary creep curves were observed in both compression and tension creep depending on stress and temperature although an asymmetrical response was observed under these two stress states. It was concluded that the primary creep of NiAl is limited by dislocation mobility. The stress exponents, n, for compression and tensile creep were similar varying between about 5 and 14. However, there were significant differences in the stress dependence of the activation energies for compression and tensile creep. The true activation energy for tensile creep, Q(sub c), was constant and equal to about 400 kJ/mol between 20 and 50 MPa but decreased to a constant value of 250 kJ/mol between 50 and 110 MPa. The activation energy was observed to be inversely stress dependent above 110 MPa. In contrast, Q(sub c) = 300 kJ/mol for compression creep was constant between 25 and 70 MPa and inversely dependent on the true stress above 70 MPa. A detailed discussion of the probable dislocation creep mechanisms governing compressive and tensile creep of NiAl is presented. It is concluded that the non-conservative motion of jogs on screw dislocations influenced the nature of the primary creep curves, where the climb of these jogs involves either the next nearest neighbor or the six-jump cycle vacancy diffusion mechanism. The probable natures of the atom-vacancy exchange that occur within the core of an edge dislocation undergoing climb in NiAl are schematically examined.
Raj, Sai V.↗
Chemical randomness, lattice distortion and the wide distributions in the atomic level properties in high entropy alloys
High entropy alloys (HEAs) consist of multiple elements present in large proportions that are randomly distributed on a crystal lattice. On the one hand, the presence of multiple elements engenders wide ranges of atomic radii, electronegativities, electron valences and magnetic moments, whereas on the other, the presence of chemical randomness creates unique nearest neighbor environments among the lattice sites. As a result, the symmetry of the energy landscape is broken essentially at each lattice site thereby resulting in highly distorted energy landscapes. At the atomistic level, the lattice distortion has been widely observed in the form of varying bond lengths. At the electronic level, a range of charge transfers result in the charge density distortion. Collectively, the distorted landscapes cause large quantitative variations of the atomic level properties; in this review, we highlight the effect of lattice distortion on point defect energetics, stacking fault energies, and dislocation mobility. Besides the well- known large HEAs phase space, the enormity of the distorted energy landscape that scales with the atomic configurations is a new consideration; understanding this coupling between composition, lattice distortion and properties’ variations thus becomes an exciting but challenging area within the field of HEAs. Furthermore, this coupling is expected to open a new door for materials design, where the materials properties could be tuned via leveraging the lattice distortion, which is essentially absent in dilute/ordered alloys.
36 MATERIALS SCIENCE↗
Effects of oxygen on the tensile properties and fracture behavior of the Ta-10 W refractory alloy at quasi-static and impact strain rates
This study investigates effects of pre-charged oxygen at levels up to ∼1750 ppm on the tensile properties of the refractory alloy Ta-10 W. Tests were conducted at temperatures to 1100 °C and strain rates from quasi-static (∼10−3 s−1) to impact (∼103 s−1). At all temperatures, ductility decreased with increasing oxygen concentration and could be visually identified as a ductile-to-brittle transition (DBT). Additionally, for a given oxygen concentration, ductility was lower at impact strain rate than at quasi-static. The DBT was accompanied by a change from ductile transgranular to more brittle modes, intergranular and transgranular cleavage. The oxygen concentrations associated with the DBT depend on test temperature and strain rate. However, the transitions themselves are not sharp and cannot be defined as occurring at a specific oxygen concentration. At impact strain rates, ductility is relatively insensitive to test temperatures in the range 300–1100 °C with similar embrittling effects of oxygen; however, oxygen has a more severe embrittling effect at room temperature. This behavior is reversed at quasi-static strain rates where the embrittling effect of oxygen is more severe at elevated temperatures than at room temperature. It appears this difference is related to the kinetics of oxygen diffusion to grain boundaries and crack tips. Specimens that were not pre-charged with oxygen but tensile tested in various partial pressures of oxygen underwent dynamic embrittlement during the test, with the degree of embrittlement increasing as the partial pressure of oxygen in the environment increased. Consistent with such a mechanism, ductility increased with increasing strain rate for a given oxygen partial pressure, which would be the reverse if only intrinsic dislocation mobilities were controlling.
Miller, Roger [ORNL] (ORCID:0000000172155851)↗
A general solution for accelerating screw dislocations in arbitrary slip systems with reflection symmetry
Solutions to the differential equations of linear elasticity in the continuum limit in arbitrary crystal symmetry are known only for steady-state dislocations of arbitrary character, i.e. line defects moving at constant velocity. Troubled by singularities at certain ‘critical’ velocities (typically close to certain sound speeds), these dislocation fields are thought to be too idealized, and divergences are usually attributed to neglecting the finite size of the core and to the restriction to constant velocity. In the isotropic limit, accelerating pure screw and edge dislocations were studied some time ago. A generalization to anisotropic crystals has been attempted for pure screw and edge dislocations only for some special cases. This work aims to fill the gap of deriving a general anisotropic solution for pure screw dislocations applicable to slip systems featuring a reflection symmetry, a prerequisite to studying pure screw dislocations without mixing with edge dislocations. Finally, further generalizations to arbitrary mixed dislocations as well as regularizations of the dislocation core are beyond the scope of this paper and are left for future work.
42 ENGINEERING↗