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At least 73 records · Page 4

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DOE OSTI2024

The derivation of CRSS in pure Ti and Ti-Al alloys

The work focuses on the determination of the critical resolved shear stress (CRSS) in titanium (Ti) and titanium-aluminum (Ti-Al) alloys, influenced by an array of factors such as non-symmetric fault energies and minimum energy paths, dislocation core-widths, short-range order (SRO) effects which alter the local atomic environment, and tension-compression (T-C) asymmetry affected by intermittent slip motion. To address these multifaceted complexities, an advanced theory has been developed, offering an in-depth understanding of the mechanisms underlying slip behavior. The active slip systems in these materials are basal, prismatic, and pyramidal planes, with the latter involving both $\langle$a$\rangle$ and $\langle$c + a$\rangle$ dislocations. Each slip system is characterized by distinct Wigner-Seitz cell configurations for misfit energy calculations, varying partial dislocation separation distances, and unique dislocation trajectories—all critical to precise CRSS calculations. The theoretical CRSS results were validated against a comprehensive range of experimental data, demonstrating a strong agreement and underscoring the model's efficacy.

Critical stress↗

NASA NTRS1983

Structure of transient oxides formed on NiCrAl alloys

It is one of the three objectives of the present study to document the fine internal structure of the transient scales in order to clarify the development of the stable alpha-Al2O3 from a structural point of view. Another objective is concerned with the origin of features found in the mature alpha-Al2O3 scales, such as voids, taking into account an examination in the early stages of oxidation. The third objective is to relate any difference in scale structure caused by oxide adherence additives (Y or Zr) to the current oxide adherence theories. The primary effect of short-time oxidation on the NiCrAl substrate structure is found to be production of dislocations and aluminum-depleted phases. The random alpha-Al2O3 scale is the primary oxide phase observed in contact with the metal.

Smialek, J. L.↗

NASA NTRS1995

Modeling the Role of Dislocation Substructure During Class M and Exponential Creep

The different substructures that form in the power-law and exponential creep regimes for single phase crystalline materials under various conditions of stress, temperature and strain are reviewed. The microstructure is correlated both qualitatively and quantitatively with power-law and exponential creep as well as with steady state and non-steady state deformation behavior. These observations suggest that creep is influenced by a complex interaction between several elements of the microstructure, such as dislocations, cells and subgrains. The stability of the creep substructure is examined in both of these creep regimes during stress and temperature change experiments. These observations are rationalized on the basis of a phenomenological model, where normal primary creep is interpreted as a series of constant structure exponential creep rate-stress relationships. The implications of this viewpoint on the magnitude of the stress exponent and steady state behavior are discussed. A theory is developed to predict the macroscopic creep behavior of a single phase material using quantitative microstructural data. In this technique the thermally activated deformation mechanisms proposed by dislocation physics are interlinked with a previously developed multiphase, three-dimensional. dislocation substructure creep model. This procedure leads to several coupled differential equations interrelating macroscopic creep plasticity with microstructural evolution.

Raj, S. V.↗

NASA NTRS1979

Postseismic viscoelastic deformation and stress. Part 2: Stress theory and computation; dependence of displacement, strain, and stress on fault parameters

A viscoelastic model for deformation and stress associated with earthquakes is reported. The model consists of a rectangular dislocation (strike slip fault) in a viscoelastic layer (lithosphere) lying over a viscoelastic half space (asthenosphere). The time dependent surface stresses are analyzed. The model predicts that near the fault a significant fraction of the stress that was reduced during the earthquake is recovered by viscoelastic softening of the lithosphere. By contrast, the strain shows very little change near the fault. The model also predicts that the stress changes associated with asthenospheric flow extend over a broader region than those associated with lithospheric relaxation even though the peak value is less. The dependence of the displacements, stresses on fault parameters studied. Peak values of strain and stress drop increase with increasing fault height and decrease with fault depth. Under many circumstances postseismic strains and stresses show an increase with decreasing depth to the lithosphere-asthenosphere boundary. Values of the strain and stress at distant points from the fault increase with fault area but are relatively insensitive to fault depth.

Cohen, S. C.↗

NASA NTRS1988

Anharmonic and screening corrections to the melting of a two-dimensional charged colloidal crystal

The Kosterlitz-Thouless-Halperin-Nelson-Young theory of melting is applied to a two-dimensional charged colloidal crystal. The renormalization of elastic constants due to anharmonic and dislocation pair-screening effects is calculated. For colloidal spheres ('polyballs') suspended in a thin film of water confined between two glass plates whose surfaces are highly charged, as in recent experimental configurations, the corrections to the harmonic results simply require an altered effective polyball charge to reproduce virtually the identical melting curve of the harmonic approximation (which agrees well with experiment). The effect on the melting curve of added salt is also calculated; the corresponding experiments have yet to be performed. For a film between uncharged surfaces the anharmonic correction again softens the lattice significantly. Dislocation pair screening causes an additional but minor reduction of the elastic constants. Neither correction eliminates a nonmelting behavior characteristic of the two-dimensional screened Coulomb system in this configuration.

Chang, Enson↗

DOE OSTI2025

Ductility mechanisms in complex concentrated refractory alloys from atomistic fracture simulations

The striking variation in damage tolerance among refractory complex concentrated alloys is examined through the analysis of atomistic fracture simulations, contrasting behavior in elemental Nb with that in brittle NbMoTaW and ductile Nb45Ta25Ti15Hf15. We employ machine-learning interatomic potentials (MLIPs), including a new MLIP developed for NbTaTiHf, in atomistic simulations of crack tip extension mechanisms based on analyses of atomistic fracture resistance curves. While the initial behavior of sharp cracks shows good correspondence with the Rice theory, fracture resistance curves reveal marked changes in fracture modes for the complex alloys as crack extension proceeds. In NbMoTaW, compositional complexity appears to promote dislocation nucleation relative to pure Nb, despite theoretical predictions that the alloy should be relatively more brittle. In Nb45Ta25Ti15Hf15, alloying alters the fracture mode compared to elemental Nb, promoting crack tip blunting and enhancing resistance to crack propagation.

Computational methods↗

NASA NTRS1974

Substituting telecommunications for travel - Feasible or desirable

This paper reviews recent advances in telecommunications and examines the detailed structure of travel to estimate the feasibility of substituting telecommunications for various travel objectives. The impact of travel is analyzed from a social, economic, energy, and pollution standpoint to assess the desirability of substitution. Perhaps 35-50% of the nation's travel could, in theory, be replaced by very advanced telecommunications (such as a much improved large-screen teleconferencing network), but public resistance would be massive. Much economic dislocation would result since, for example, over 25% of retail sales are travel-related. The energy savings would be modest since only 25% of the nation's energy is consumed by transportation. However, all pollution would be reduced substantially since transportation accounts for 75% of the carbon monoxide, 60% of the hydrocarbon, and 55% of the nitrogen oxide pollution in the nation. Problems related to the implementation of large-scale substitution are discussed.

Van Vleck, E. M.↗

NASA NTRS1986

Low energy dislocation structures in epitaxy

The principle of minimum energy was applied to epitaxial interfaces to show the interrelationship beteen misfit, overgrowth thickness and misfit dislocation spacing. The low energy dislocation configurations were presented for selected interfacial geometries. A review of the interfacial energy calculations was made and a critical assessment of the agreement between theory and experiment was presented. Modes of misfit accommodation were presented with emphasis on the distinction between kinetic effects and equilibrium conditions. Two-dimensional and three-dimensional overgrowths were treated together with interdiffusion-modified interfaces, and several models of interfacial structure were treated including the classical and the current models. The paper is concluded by indicating areas of needed investigation into interfacial structure.

Van Der Merwe, Jan H.↗

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.↗

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.↗

DOE OSTI2025

Developing Machine Learning Interatomic Potential for Fe-Cr-Ni Alloys

Accurate prediction of creep and fatigue behavior of stainless steel at elevated temperatures in hydrogen environment requires fundamental understanding of alloy-hydrogen interaction at cross-scale including bulk lattice and key defects such as vacancies, grain boundaries, surfaces, stacking faults, dislocations, and precipitates. This project aims to predict creep behavior of 347H stainless steel with H using machine learning interatomic potentials based on first-principles density functional theory simulations. The Moment Tensor Potentials platform is adopted for this work since it demonstrates a fine balance between model accuracy and computational efficiency. The potential is well trained based on large amount of high-fidelity density functional theory calculations. The validation is carried out by comparing various important properties including short range order, coefficient of thermal expansion, elastic properties, stacking fault energy, grain boundary energy, and surface energy. This work lays the foundation for reliable atomistic simulation of high temperature hydrogen attack of stainless steel.

density functional theory (DFT)↗

DOE OSTI2024

In situ study of microstructure evolution and α → ω phase transition in annealed and pre-deformed Zr under hydrostatic loading

The detailed study of the effect of the initial microstructure on its evolution under hydrostatic compression before, during, and after the irreversible α → ω phase transformation and during pressure release in Zr using in situ x-ray diffraction is presented. Two samples were studied: one is plastically pre-deformed Zr with saturated hardness and the other is annealed. Phase transformation α → ω initiates at lower pressure for a pre-deformed sample but for a volume fraction of ω Zr, c > 0.7, a larger volume fraction is observed for the annealed sample. This implies that the proportionality between the athermal resistance to the transformation and the yield strength in the continuum phase transformation theory is invalid; an advanced version of the theory is outlined. Phenomenological plasticity theory under hydrostatic loading is outlined in terms of microstructural parameters, and plastic strain is estimated. During transformation, the first rule is suggested, i.e., the average domain size, microstrain, and dislocation density in ω Zr for c < 0.8 are functions of the volume fraction, c of ω Zr only, which are independent of the plastic strain tensor prior to transformation and pressure. The microstructure is not inherited during phase transformation. Surprisingly, for the annealed sample, the final dislocation density and the average microstrain after pressure release in the ω phase are larger than for the severely pre-deformed sample. The results suggest that an extended experimental basis is required for the predictive models for the combined pressure-induced phase transformations and microstructure evolutions.

36 MATERIALS SCIENCE↗

NASA NTRS1993

A Modeling Investigation of Thermal and Strain Induced Recovery and Nonlinear Hardening in Potential Based Viscoplasticity

Specific forms for both the Gibb's and the complementary dissipation potentials were chosen such that a complete potential based multiaxial, isothermal, viscoplastic model was obtained. This model in general possesses three internal state variables (two scalars associated with dislocation density and one tensor associated with dislocation motion) both thermal and dynamic recovery mechanisms, and nonlinear kinematic hardening. This general model, although possessing associated flow and evolutionary laws, is shown to emulate three distinct classes of theories found in the literature, by modification of the driving threshold function F. A parametric study was performed on a specialized nondimensional multiaxial form containing only a single tensorial internal state variable (i.e., internal stress). The study was conducted with the idea of examining the impact of including a strain-induced recovery mechanism and the compliance operator, derived from the Gibb's potential, on the uniaxial and multiaxial response. One important finding was that inclusion of strain recovery provided the needed flexibility in modeling stress-strain and creep response of metals at low homologous temperatures, without adversely affecting the high temperature response. Furthermore, for nonproportional loading paths, the inclusion of the compliance operator had a significant influence on the multiaxial response, but had no influence on either uniaxial or proportional load histories.

Arnold, S. M.↗

DOE OSTI2025

Cross slip of extended dislocations in face-centered cubic metals through phase-field modeling

Cross slip is a dislocation mechanism that significantly impacts the mechanical behavior of engineering alloys. Here, in this work, we advance a 3D phase-field dislocation dynamics (PFDD) mesoscale technique to simulate cross slip across a broad range of face-centered cubic (FCC) metals. The formulation incorporates elastic anisotropy, an FCC numerical grid, and a high-fidelity representation of the entire γ -surface from density functional theory for eight FCC metals and no adjustable parameters or rules. The relaxed core structures under zero stress for all metals are predicted to extend in plane. The analytical model for stacking fault width agrees well with the PFDD result under the assumption of elastic isotropy but overestimates it under elastic anisotropy, when the degree of anisotropy is large. The dynamic simulations are designed to elucidate the material parameters that influence the propensity for cross slip. Whether cross slip occurs under a non-Schmid stress or to bypass a hard obstacle, the critical stress to cross slip scales strongly with the anisotropic energy coefficient for a screw dislocation.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Heavy boron doping effects on biaxially tensile strained germanium (>1.5%) investigated via structural characterization, effective lifetime assessment and atomistic modeling

Highly tensile strained germanium (ε-Ge) represents an essential material system for emerging electronic and photonics applications. Moreover, adjusting the doping levels to moderate or high concentrations can effectively tailor the properties of ε-Ge for specific applications. This article combines experimental characterization with a theoretical framework to examine the effects of heavy elemental boron (B) doping on pseudomorphic sub-50 nm ε-Ge. High resolution X-ray diffractometry is used to validate tensile strain levels of 1.53% and 1.68% in Ge epilayers, surpassing the indirect-to-direct band gap crossover point at ∼1.5% biaxial tensile strain. Cross-sectional transmission electron microscopy revealed visual evidence of stacking faults and surface roughening in 1.68% ε-Ge, although a coherent and abrupt Ge/III–V heterointerface is observed, devoid of interfacial misfit dislocations. Effective lifetime measurements demonstrated approximately twofold enhancement in 1.53% B-doped ε-Ge (N B ∼7 × 10 19 cm −3 ) compared to its unstrained B-doped counterpart, while no such improvement was observed in 1.68% B-doped ε-Ge. This lack of enhancement is attributed to the presence of stacking faults and surface roughness within the ε-Ge epilayer. Through density functional theory calculations, we independently demonstrate that substitutional B atoms induce local deformation of Ge–Ge bonds in both unstrained Ge and ε-Ge epilayers, resulting in an additive tensile strain. This phenomenon could potentially lead to dynamic reduction and overcoming of the critical layer thickness for the system, facilitating the nucleation and subsequent glide of 90° leading Shockley partial dislocations, thereby generating stacking faults. In essence, these findings establish an upper limit on the B-doping concentration that can be achieved in highly ε-Ge epilayers, and collectively, offer valuable insights into the significance of heavy doping in Ge-based heterostructures. As such, this study delineates a fundamental constraint for integrating heavily doped ε-Ge in high-performance optoelectronic systems, necessitating precise strain-doping co-optimization to avoid performance degradation.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2026

Radiation-induced segregation in dilute Fe–Cr: A rate-theory framework for the Cr enrichment–depletion transition at the grain boundary

Radiation-induced segregation (RIS) poses a significant challenge for ferritic Fe–Cr alloys under irradiation, as it can compromise mechanical integrity and increase susceptibility to intergranular corrosion. Yet, the mechanisms governing Cr segregation remain incompletely understood. Here, in this study, we present a physics-based rate-theory model parameterized using self-consistent mean field theory-based Onsager transport coefficients to investigate RIS at the grain boundary in dilute Fe-(0.1 at. %) Cr. Under equal production rates of vacancies and self-interstitial atoms (SIA), and their equal absorption rates by bulk dislocations, the model simulates the experimentally observed transition from Cr enrichment at low temperatures to depletion at higher temperatures. Under these unbiased conditions, systematic investigation reveals that while temperature-dependent transport properties dictate the segregation direction, dose rate, grain size, and dislocation density only influence the magnitude and spatial extent of Cr segregation. However, under more realistic conditions of preferential vacancy production within damage cascade and/or preferential SIA absorption by bulk dislocations, the enrichment-to-depletion transition shifts to lower temperatures. Our findings demonstrate that RIS predictions based solely on transport coefficients are valid only under symmetric point defect flux conditions, and that biases in defect production and absorption must be considered for accurate predictions. This work provides a mechanistic framework for understanding RIS in ferritic alloys and informs alloy design for advanced nuclear systems.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗