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At least 127 records · Page 7

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DOE OSTI2024

Changes in dislocation punching behavior due to hydrogen-seeded helium bubble growth in tungsten

The accumulation of gas atoms in tungsten is a topic of long-standing interest to the plasma-facing materials community due the metal's use as a divertor material in some tokamak fusion reactors. The nucleation and growth of He/H gas bubbles (along with their isotopes) can result from impinging fluxes of these gases which give rise to damage at the W divertor surface. The inclusion of He or H in W has been studied extensively by the community, finding that He bubbles modify the surface through periodic dislocation punching and bursting mechanisms while H bubbles impact the metal through plastic-strain induced material failure. However, the mechanisms which are present during the combined flux of both He and H is not well-studied atomistically. Motivated by this, an atomistic modeling study is conducted using molecular dynamics to assess the behavior of mixed concentration He:H bubbles in W. Here we find that the introduction of H into a growing He bubble results in a dramatic change in the nature and presence of dislocation loops which are typically generated via dislocation punching in over-pressurized He bubbles. Most notably, at high H concentrations, there is a switchover in energetic favorability from glissile 1/2<111> dislocations to sessile <100> dislocations. This thermodynamic crossover could imply a significant reduction in W surface morphology changes than with pure He bubbles and, additionally, we show this to have implications on the trapping of H in the bubbles and their associated dislocations.

36 MATERIALS SCIENCE↗

NASA NTRS1977

Stiffness and damping characteristics of aluminum in creep

Tensile creep tests conducted at 200 C were performed on annealed commercially pure aluminum specimens in order to measure the dominant elevated temperature dislocation processes. Testing consisted of applying small lateral loads to measure flexural stiffness, and vibrating the specimens laterally in order to measure dynamic modulus and internal damping. It was concluded that (1) the strain hardening increased static stiffness and decreased internal damping during early creep, and (2) the dynamic modulus remained essentially constant at the elastic value during creep. These results imply that primary creep may constitute a mechanism of recovery of dislocatory disorder induced by yielding the material during loading, and that the inelastic modulus utilized as a mathematical concept in several creep buckling theories is not a directly measurable material property.

Berkovits, A.↗

DOE OSTI2026

Controlling Deformation in Al/Ti: How Interface Roughness and Orientation Drive Bimetal Mechanics

The microstructural characteristics and morphology of interfaces in metals can be crucial in governing the initiation of plasticity and early deformation mechanisms under extreme conditions. During high-strain-rate deformation, these interfaces significantly affect dislocation nucleation, twinning, and other mechanisms that directly impact material strength and failure. Despite their importance, a substantial knowledge gap remains between the observed macroscopic material behavior and the underlying role of bimetal interfaces in plasticity initiation. Here, to address this gap, large-scale molecular dynamics simulations are performed on Al/Ti bimetal structures to examine the effect of interface characteristics on the onset of plasticity under uniaxial compression. Specifically, this study investigates how interface roughness (flat vs waveform interfaces) modifies the initiation of plastic events in the microstructure. Atomistic simulations indicate that interface roughness (a microscopic behavior) reduces the stress required for dislocation nucleation, thereby reducing the peak stress relative to a flat interface. For the square interface, the step height strongly influences plasticity initiation by setting the separation of locally flat regions. Varying the interface rotation relative to the loading direction (macroscopic behavior) reveals that the peak stress for both flat and waveform interfaces initially decreases and then increases with rotation, accompanied by a shift in dominant mechanisms—from Al twinning (flat) to interface sliding and Ti-dominated phase transformation and twinning at lower angles. The change in the stress-strain slope during initial compression reflects how rotation alters the resolved shear stress and activates different slip systems. Overall, the study provides valuable insights into the role of bimetal interfaces in controlling plasticity initiation and early deformation pathways for Al/Ti under extreme loading conditions.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Dynamic Scaling Analysis of Accelerated Irradiation Testing on Additive Manufacturing Materials by Positron Annihilation

The timely applications of Additive Manufacturing (AM) materials in nuclear environments require accelerated irradiation tests, mainly ion irradiation to enable rapid prototyping. Low dose ion irradiation would cause sub-nanostructure changes by generation of lattice defects, vacancies, vacancy clusters and voids and void swelling caused by cellular dislocations. Positron Annihilation Lifetime (PAL), a novel technology, sensitive towards sub-nanostructure morphology with high accuracy (about 10-7 vacancy per atom), supported by Transition Electron Microscope (TEM) would be applied to identify the type and total size of the defects. The subsequent PAL measurements and TEM surface studies would be followed by PAL analysis that includes sophisticated trapping model. The PAS results would become an input to dynamic scaling analysis (that predicts radiation effects from low dose studies for high dose effects), which incorporate mean-field theory model. The final effect is an in-depth understanding of the microstructure evolution of AM materials under ion irradiation which can be extrapolated to the studies of neutron irradiation, since ion-irradiation takes less time and do not cause the irradiation hazard. The working hypothesis is that PAL technology, that have excellent sensitivity to low-defect concentration would help to identify ion-induced material damage on the atomic and nano-scale level, which then could be extrapolated to understand the neutron damage better.

accelerated irradiation testing↗

DOE OSTI2024

Nanotwinned alloys under high pressure

Nanotwinned alloys are of interest due to their high strength and ductility, but twin boundaries may not be stable under shear. Computational studies indicate that high hydrostatic pressure may suppress detwinning mechanisms. Here, in this study, we investigate the microstructural changes of nanotwinned-nanocrystalline copper-nickel and Inconel 725 alloys under quasi-hydrostatic pressures up to 50 gigapascals (GPa). The alloys are compressed in a diamond anvil cell. In-situ x-ray diffraction (XRD) and ex-situ transmission electron microscopy (TEM) were employed to monitor microstructural changes. Twin boundary deformation and grain growth occur at 11.4 GPa quasi-hydrostatic pressure in the copper-nickel alloy. Molecular dynamics (MD) simulations reveal that hydrostatic pressure causes elevated local shear stress at grain boundaries, which leads to atomic rearrangements. A superposition of hydrostatic and deviatoric pressures lead to partial dislocation mediated twin boundary migration. In contrast, the Inconel 725 alloy showed stable twin and grain boundaries up to a quasi-hydrostatic pressure of 12.7 GPa. Texture, high solid solution strengthening, and low stacking fault energy are hypothesized to the enhanced microstructural stability in Inconel 725.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Measurements of the inert Hugoniot and observation of mechanical ignition in Ni(V) + Al reactive multilayers via x-ray diffraction

This study investigates the inert Hugoniot response, mechanical ignition, and reaction dynamics of Ni(V)+Al multilayers during longitudinal, laser-driven shock compression experiments. Ni(V)+Al multilayers, known for their self-propagating exothermic reactions, were subjected to longitudinal stresses exceeding 50 GPa using the laser shock facility within the Dynamic Compression Sector (DCS) at the Advanced Photon Source (APS). In situ x-ray diffraction (XRD) revealed that Ni(V) and Al were not in equilibrium during compression, with stress discrepancies attributed to twinning, grain structure effects, and/or dislocation density. However, the measured inert Hugoniot closely matched prior experimental and computational studies, confirming the utility of XRD for measuring the equation of state of thin, complex materials. Additionally, reaction was observed at significantly higher stresses than reported previously using laser-launched flyers. This discrepancy suggests a strong influence of externally imposed shear stress on reaction thresholds, which likely arose from deviations in flyer planarity during past experiments. Full reaction of the multilayer occurred within 40 ns after shock-wave passage, evidenced by complete melting of the constituents. Eulerian hydrocode simulations replicated experimental conditions, providing insights into equilibrium dynamics and experimental artifacts. The results highlight how even small shear forces facilitate ignition in Ni(V)+Al multilayers at lower stresses.

Crystallography↗

NASA NTRSDate not supplied

Semi-Empirical Interatomic Potential for Large-Scale Molecular Dynamics Simulation of Metal-Oxide Systems

Classical molecular dynamics (MD) simulation can be applied to systems containing billions of atoms during times up to microseconds. However, utilization of a large-scale MD simulation requires reliable but computationally cheap interatomic potentials. In the case of metallic systems, embedded atom method (EAM) and Finnis-Sinclair (FS) potentials are the reasonable choices, but their development for multicomponent alloys is a challenge. Addition of oxygen atoms makes the problem of developing semi-empirical potentials even more difficult because the long-range Coulomb interaction cannot be neglected, and different atoms have different charges which vary during MD relaxation such that a charge equilibration procedure should be applied every MD step. As results researchers tend to avoid simulating metal-oxide systems. In this talk, a new Finnis-Sinclair (FS) Ni-Co-Cr potential will be presented. Special attention will be paid to reproducing of the element melting temperatures and clustering. Next, a charge transfer ionic potential (CTIP) developed to simulate the NiO properties will be presented. This potential utilizes the Ni FS potential and accounts for the Coulomb interaction in the vicinity of oxygen atoms. Fitting of the CTIP parameters and FS potential functions describing the interaction with oxygen atoms to the available experimental and ab initio data will be discussed. Results of MD simulation of interaction of NiO particles with dislocations in Ni will be shown.

molecular dynamics simulation↗

DOE OSTI2025

Statistical evaluation of microscale stress conditions leading to void nucleation in the weak shock regime

Here, we investigate the heterogeneity of the stress state driven by anisotropic deformation response at the single crystal level through five statistical volume element (SVE) calculations of polycrystalline BCC tantalum. This work focuses on grain boundaries as a prominent material defect type prone to void nucleation based upon experimental observations of predominantly intergranular void nucleation in this material. The SVEs are constructed to be statistically representative of larger volumes of material and are meshed such that mean and standard deviation of grain size and orientation information is reconstructed. The computational meshes feature hexahedral (brick) elements and smooth conformal grain boundaries where significant stress concentration is known to occur, a tail effect of interest in the extreme events process of dynamic ductile damage. An existing micromechanical crystallographic plasticity model shown to capture the single crystal behavior of BCC tantalum well is used to perform the polycrystal calculations. The model includes representation of the non-Schmid effect of non-planar screw dislocation kinetics in tantalum. A three-dimensional stress state time profile predicted by damage modeling of a flyer plate impact experiment is applied as boundary conditions to each SVE. Resulting grain boundary stress state statistics are strongly non-Gaussian. Significant structural evolution is observed within the compressive hold before unloading into tension in the stress profile. Strong angular dependence of grain boundary traction magnitude with shock direction is observed. Non-Schmid effects continue to suggest their influence on propensity of microstructural defect types to nucleate voids. A general void nucleation criterion is proposed using probability theory. The general framework is specified to polycrystalline BCC tantalum in the weak shock regime to include the SVE calculations and literature molecular dynamics calculations of grain boundary void nucleation strength. Probability density functions (PDFs) are used to describe the interaction between the local stress state heterogeneity and the distributed grain boundary void nucleation strength state. A causation entropy maximization procedure removes the requirement for ad hoc selection of a PDF functional form and provides a rigorous procedure for data-based PDF determination. The resulting physically informed PDF describes the spatial appearance frequency of nucleated voids as a function of applied macroscale pressure. Lower length scale physics are thus packaged in a precise and computationally efficient way to provide computational plasticity insight to macroscale dynamic ductile damage models.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Strong, ductile, and hierarchical hetero-lamellar-structured alloys through microstructural inheritance and refinement

The strength−ductility trade-off exists ubiquitously, especially in brittle intermetallic-containing multiple principal element alloys (MPEAs), where the intermetallic phases often induce premature failure leading to severe ductility reduction. Hierarchical heterogeneities represent a promising microstructural solution to achieve simultaneous strength−ductility enhancement. However, it remains fundamentally challenging to tailor hierarchical heterostructures using conventional methods, which often rely on costly and time-consuming processing. Here, we report a multiscale microstructural inheritance and refinement strategy to process “structural hierarchy precursors” in as-cast heterogeneous Al 0.7 CoCrFeNi MPEAs, which lead directly to a hierarchical hetero-lamellar structure (HLS) after simple rolling and annealing. Interestingly, it takes only 10 min of annealing time, two orders of magnitude less than that required to render the state-of-the-art properties during conventional processing of Al 0.7 CoCrFeNi, for us to achieve record-high strength−ductility combinations via the hierarchical HLS design that sequentially stimulates multiple unusual deformation and reinforcement mechanisms. In particular, the HLS-enabled high hetero-deformation-induced (HDI) internal stress triggers profuse <111>-type dislocations on over five independent slip systems in the supposedly brittle intermetallic phase and activates extensive stacking faults (SFs) and nanotwinning in the adjoining soft phase with a rather high SF energy. These unexpected, dynamically reinforcing hetero-deformation mechanisms across multiple length scales facilitate high sustained HDI strain hardening, along with a salient microcrack-mediated extrinsic ductilization effect, suggesting that the proposed microstructural inheritance and refinement strategy provides an efficient, fast, and low-cost approach to overcome the strength−ductility trade-off in a broad range of structural materials.

Science & Technology - Other Topics↗

NASA NTRS2013

Evolution of the Shape of Detached GeSi Crystals in Microgravity

A series of GeSi crystal growth experiments are planned to be conducted in the Low Gradient Furnace (LGF) onboard the International Space Station. An objective of these experiments is to understand the mechanisms of detached Bridgman growth, a process in which a gap exists between the growing semiconductor crystal and the crucible wall. Crystals grown without wall contact have superior quality to otherwise similar crystals grown in direct contact with a container, especially with respect to impurity incorporation, formation of dislocations, and residual stress in crystals. Numerical calculations are used to determine the conditions in which a gap can exist. According to crystal shape stability theory, only some of these gap widths will be dynamically stable. Beginning with a crystal diameter that differs from stable conditions, the transient crystal growth process is analyzed. In microgravity, dynamic stability depends only on capillary effects and is decoupled from heat transfer. Depending on the initial conditions and growth parameters, the crystal shape will evolve towards the crucible wall, towards a stable gap width, or towards the center of the crucible, collapsing the meniscus.

Volz, M. P.↗

NASA NTRS2013

Evolution of the Shape of Detached GeSi Crystals in Microgravity

Volz, M. P.↗

DOE OSTI2026

A new self-adaptive reconstruction method to identify defects through Wigner–Seitz approach

A new self-adaptive reconstruction method based on local atomic structure at any given molecular dynamics (MD) step has been developed in this article. The method can be used in Wigner–Seitz defect analysis approach to correctly and efficiently explore the information of both point defects and complex defect clusters (e.g. dislocation loops and voids) formed after a displacement cascade where the cascade interacts with grain boundaries and/or dislocations. The algorithm and validation are provided in detail. Results for identification of radiation defects during and after cascades interacting with a dislocation network show that the new method can well recognize all simple and complex defects and defect clusters. Thus, this new method provides a totally new way to explore the density and size of radiation defects at atomic scale after complex MD evolution processes, providing correct information to understand and predict radiation damage in materials through atomic simulations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

In-situ irradiation of uranium carbide

Uranium carbide (UC) is a leading candidate fuel for Generation IV reactors due to its high uranium density and thermal conductivity. However, its irradiation performance—particularly gas bubble swelling and defect dynamics—remains poorly characterized. Using in-situ transmission electron microscopy (TEM), we irradiated UC with 300 keV Xe + and 1 MeV Kr 2+ ions at temperatures up to 900 °C to quantify swelling behavior and dislocation loop evolution. The swelling remained below 0.6 % across all temperatures, suggesting the dimensional stability of UC under irradiation at these temperatures. Dislocation loops grew faster in UC than in UO 2 or UN, correlating with its lower homologous temperature. Notably, nanograin structures emerged in thin regions of the lamellar, mirroring phenomena previously observed in UO 2 and ZrC. These results address critical knowledge gaps in the radiation tolerance of UC and provide insight into its suitability for advanced reactor systems.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS2013

Crystal Shape Evolution in Detached Bridgman Growth

Detached (or dewetted) Bridgman crystal growth defines that process in which a gap exists between a growing crystal and the crucible wall. Existence of the gap provides several advantages, including no sticking of the crystal to the crucible wall, reduced thermal and mechanical stresses, reduced dislocations, and no heterogeneous nucleation by the crucible. Numerical calculations are used to determine the conditions in which a gap can exist. According to crystal shape stability theory, only some of these gap widths will be dynamically stable. Beginning with a crystal diameter that differs from stable conditions, the transient crystal growth process is analyzed. In microgravity, dynamic stability depends only on capillary effects and is decoupled from heat transfer. Depending on the initial conditions and growth parameters, the crystal shape will evolve towards the crucible wall, towards a stable gap width, or towards the center of the crucible, collapsing the meniscus. The effect of a tapered crucible on dynamic stability is also described

Volz, M. P.↗

NASA NTRS2013

Crystal Shape Evolution in Detached Bridgman Growth

Volz, M. P.↗

NASA NTRS2006

Molecular-dynamics Simulation-based Cohesive Zone Representation of Intergranular Fracture Processes in Aluminum

A traction-displacement relationship that may be embedded into a cohesive zone model for microscale problems of intergranular fracture is extracted from atomistic molecular-dynamics simulations. A molecular-dynamics model for crack propagation under steady-state conditions is developed to analyze intergranular fracture along a flat 99 [1 1 0] symmetric tilt grain boundary in aluminum. Under hydrostatic tensile load, the simulation reveals asymmetric crack propagation in the two opposite directions along the grain boundary. In one direction, the crack propagates in a brittle manner by cleavage with very little or no dislocation emission, and in the other direction, the propagation is ductile through the mechanism of deformation twinning. This behavior is consistent with the Rice criterion for cleavage vs. dislocation blunting transition at the crack tip. The preference for twinning to dislocation slip is in agreement with the predictions of the Tadmor and Hai criterion. A comparison with finite element calculations shows that while the stress field around the brittle crack tip follows the expected elastic solution for the given boundary conditions of the model, the stress field around the twinning crack tip has a strong plastic contribution. Through the definition of a Cohesive-Zone-Volume-Element an atomistic analog to a continuum cohesive zone model element - the results from the molecular-dynamics simulation are recast to obtain an average continuum traction-displacement relationship to represent cohesive zone interaction along a characteristic length of the grain boundary interface for the cases of ductile and brittle decohesion. Keywords: Crack-tip plasticity; Cohesive zone model; Grain boundary decohesion; Intergranular fracture; Molecular-dynamics simulation

Yamakov, Vesselin I.↗

DOE OSTI2025

Electronic Excitation‐Driven β‐Ga 2 O 3 Metastability Transformation and Self‐Organization Mechanism: β→κ/γ/δ Phases

Here, irradiation-driven multiphase self-organization presents emergent opportunities for the customization of nanoscale engineering properties, dynamically tuning strain-field distributions and interfacial electronic structures. Responding to intense electronic excitation-induced energy deposition, the dominant phase transformations, with varying Gibbs free energy $Δ,G^o_f$ are confirmed as β → κ → γ → δ that are located in specific microregions for Gallium (III) oxide (Ga 2 O 3 ), as follows: (i) Surface-localized interstitial accumulation under compressive stress triggers β → δ via semi-coherent interface formation. (ii) Tensile stress within latent tracks drives vacancy-mediated oxygen layer truncation (4/12 periodicity along ⟨0001⟩), stabilizing coherent 4H (ABCB) κ and 3C (ABC) β (ABC) interfaces through strain-compensated octahedral distortion. (iii) Screw dislocation-mediated lattice relaxation induces β → γ via cation disordering (Ga 3+ occupancy at β-interstitial sites), forming metastable spinel γ with mixed occupancy across 16d/8a Wyckoff sites. Irradiation-driven β-Ga 2 O 3 →κ/γ/δ transitions, as mechanistically revealed via inelastic thermal spike (i-TS) calculations and molecular dynamics simulations, induce defect-mediated nonlinear photoresponse, critical for optoelectronic engineering.

Han, Xinqing [Shandong Univ., Jinan (China)]↗

NASA NTRSDate not supplied

Twin nucleation and growth mechanism in Ni-based superalloys

While micro-twinning is the dominant creep deformation mechanism in Ni-based superalloys at temperatures above 700 C, many aspects of twin nucleation and growth remain unexplored. Kolbe mechanism for micro-twinning, based on thermally activated reordering, is probably the only concept currently widely accepted by the scientific community. We propose a qualitatively different mechanism for nucleation and growth of twins. The mechanism can be briefly described as follows. Penetration of a gamma prime precipitate by two 1/2(110) edge dislocations travelling on adjacent {111} glide planes triggers nucleation (at the interface of the precipitate and the matrix) and emission of Shockley partial of screw character on the glide plane of the edge dislocation, which entered the precipitate first (generating trailing high-energy anti-phase boundary (APB)). Propagation of this Shockley partial into the precipitate converts the APB into super intrinsic stacking fault (SISF). The recurring arrival of additional edge dislocations on the glide planes adjacent to the configuration described above leads to formation of super extrinsic stacking fault SESF, subsequent micro-twin formation, and growth of the twinned region. We demonstrate the proposed mechanism via molecular dynamics simulations.

Ni-superalloys↗