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At least 127 records · Page 7

Intermetallic phase formation in Al-Si-Zr alloys during hot isostatic pressing revealed by experiments and molecular dynamics

Understanding phase transformations at alloy interfaces is critical for the design of advanced structural materials. Here, in this study, we investigate the formation mechanisms of the Al 2 SiZr intermetallic phase in the Al-Si-Zr system under hot isostatic pressing (HIP) using molecular dynamics (MD) simulations and thermodynamic analysis. A unique aspect of our approach in MD involves the replacement of a disordered Al 2 SiZr stoichiometry with an ordered phase at the Al-Zr interface once HIP results in the desired Al 2 SiZr stoichiometry, allowing us to compute the total energetic cost of transformation by accounting for both formation energies and diffusion barriers. Diffusion coefficients and activation energies, extracted across a range of temperatures, reveal that HIP substantially enhances atomic mobility, creating favorable stoichiometry for phase evolution. Our results show that Al 2 SiZr phase formation is kinetically unfavorable at lower temperatures but becomes feasible when the thermodynamic driving energy surpass a critical energy threshold.

Roy, Ankit [Pacific Northwest National Laboratory ↗

An experimental and theoretical investigation of the liquefaction dynamics of a phase change material in a normal gravity environment

Experimental and theoretical investigations were undertaken to determine the role of gravity-induced free convection upon the liquefaction dynamics of a cylindrical paraffin slab under normal gravity conditions. The experimental equipment consisted of a test cell, a fluid-loop heating system, and a multipoint recorder. The test chamber was annular in shape with an effective radius of 1.585 cm and a length of 5.08 cm. The heating chamber was a 1.906 cm diameter tube going through the center of the test chamber, and connected to the fluid loop heating system. All experimental runs were made with the longitudinal axis of the test cell in the vertical direction to insure that convection was not a function of the angular axis of the cell. Ten melting runs were made at various hot wall temperatures. Also, two pure conduction solidification runs were made to determine an experimental latent heat of fusion.

Bain, R. L.↗

Spatiotemporal behavior and nonlinear dynamics in a phase conjugate resonator

The work described can be divided into two parts. The first part is an investigation of the transient behavior and stability property of a phase conjugate resonator (PCR) below threshold. The second part is an experimental and theoretical study of the PCR's spatiotemporal dynamics above threshold. The time-dependent coupled wave equations for four-wave mixing (FWM) in a photorefractive crystal, with two distinct interaction regions caused by feedback from an ordinary mirror, was used to model the transient dynamics of a PCR below threshold. The conditions for self-oscillation were determined and the solutions were used to define the PCR's transfer function and analyze its stability. Experimental results for the buildup and decay times confirmed qualitatively the predicted behavior. Experiments were carried out above threshold to study the spatiotemporal dynamics of the PCR as a function of Pragg detuning and the resonator's Fresnel number. The existence of optical vortices in the wavefront were identified by optical interferometry. It was possible to describe the transverse dynamics and the spatiotemporal instabilities by modeling the three-dimensional-coupled wave equations in photorefractive FWM using a truncated modal expansion approach.

Liu, Siuying Raymond↗

Atomic-Scale Insights into Carbon Dissolution in α-, γ-, and θ-Al 2 O 3 : Phase-dependent Transport Dynamics from First-Principles Calculations

α-Al 2 O 3 exhibits superior carburizing corrosion resistance compared to metastable γ-Al 2 O 3 and θ-Al 2 O 3 phases in high-temperature CO 2 environments, yet its atomic-scale origins remain unclear. Using first-principles density functional theory, we systematically investigate carbon dissolution and diffusion in α-Al 2 O 3 , γ-Al 2 O 3 , and θ-Al 2 O 3 , including the effects of oxygen (O) and aluminum (Al) vacancies. Our results show that α-Al 2 O 3 consistently exhibits higher carbon solution enthalpies than γ-Al 2 O 3 and θ-Al 2 O 3 in both pristine and defective structures, indicating lower intrinsic carbon solubility in α-Al 2 O 3 . Vacancies significantly enhance carbon incorporation: O vacancies reduce solution enthalpy, while Al vacancies further amplify this effect, with a strong preference for carbon at Al vacancy sites. Carbon diffusion barriers are also highest in α-Al 2 O 3 , reflecting slower carbon mobility. Al vacancies increase diffusion barriers across all phases, while O vacancies raise barriers in α- and γ-Al 2 O 3 but slightly lower them in θ-Al 2 O 3 . These results reveal a dual mechanism behind the carburizing resistance of α-Al 2 O 3 : reduced carbon solubility and elevated diffusion barriers. Furthermore, this work provides atomic-scale insights to guide the design of alumina-based materials with improved carburizing resistance through phase selection and defect engineering.

36 MATERIALS SCIENCE↗

Dynamics of nanoscale phase decomposition in laser ablation

Abstract Laser ablation is a process that bears both fundamental physics interest and has wide industrial applications. For decades, the lack of probes on the relevant time and length scales has prevented access to the highly nonequilibrium phase decomposition processes triggered by laser excitation. In this study, a close integration of time-resolved probing by intense femtosecond X-ray pulses with large-scale atomistic modeling has yielded unique insights into the ablation dynamics of thin gold films irradiated by femtosecond laser pulses. The emergence and growth of nanoscale density heterogeneities in the expanding ablation plume, predicted in the simulations, are mapped to the rapid evolution of distinct small angle diffraction features. This mapping enables identification of the characteristic signatures of different phase decomposition processes occurring simultaneously in the plume, which are driven by photomechanical and thermodynamic driving forces. Beyond the specific insights into the ablation phenomenon, this study demonstrates the power of joint X-ray probing and atomistic modeling of material dynamics under extreme conditions of thermal and mechanical nonequilibrium.

Sun, Yanwen (ORCID:0000000159266565)↗

Femtosecond resolution of soft mode dynamics in structural phase transitions

The microscopic pathway along which ions or molecules in a crystal move during structural phase transition can often be described in terms of a collective vibrational mode of the lattice. In many cases, this mode, called a 'soft' phonon mode because of its characteristically low frequency near the phase transition temperature, is difficult to characterize through conventional frequency-domain spectroscopies such as light or neutron scattering. A femtosecond time-domain analog of light-scattering spectroscopy called impulsive stimulated Raman scattering (ISRS) has been used to examine the soft modes of two perovskite ferroelectric crystals. The low-frequency lattice dynamics of KNbO3 and BaTiO3 are clarified in a manner that permits critical evaluation of microscopic models for their ferroelectric transitions. The results illustrate the advantages of ISRS over conventional Raman spectroscopy of low-frequency, heavily damped soft modes.

Dougherty, Thomas P.↗

Injury Potential Testing of Suited Occupants During Dynamic Spacecraft Flight Phases

In support of the Constellation Program, a space-suit architecture was envisioned for support of Launch, Entry, Abort, Micro-g EVA, Post Landing crew operations, and under emergency conditions, survival. This space suit architecture is unique in comparison to previous launch, entry, and abort (LEA) suit architectures in that it utilized rigid mobility elements in the scye and the upper arm regions. The suit architecture also employed rigid thigh disconnect elements to allow for quick disconnect functionality above the knee which allowed for commonality of the lower portion of the suit across two suit configurations. This suit architecture was designed to interface with the Orion seat subsystem, which includes seat components, lateral supports, and restraints. Due to this unique configuration of spacesuit mobility elements, combined with the need to provide occupant protection during dynamic landing events, risks were identified with potential injury due to the suit characteristics described above. To address the risk concerns, a test series was developed to evaluate the likelihood and consequences of these potential issues. Testing included use of Anthropomorphic Test Devices (ATDs), Post Mortem Human Subjects (PMHS), and representative seat/suit hardware in combination with high linear acceleration events. The ensuing treatment focuses o detailed results of the testing that has ben conducted under this test series thus far.

McFarland, Shane M.↗

Injury Potential Testing of Suited Occupants During Dynamic Spacecraft Flight Phases

In support of the NASA Constellation Program, a space-suit architecture was envisioned for support of Launch, Entry, Abort, Micro-g EVA, Post Landing crew operations, and under emergency conditions, survival. This space suit architecture is unique in comparison to previous launch, entry, and abort (LEA) suit architectures in that it utilized rigid mobility elements in the scye and the upper arm regions. The suit architecture also employed rigid thigh disconnect elements to allow for quick disconnect functionality above the knee which allowed for commonality of the lower portion of the suit across two suit configurations. This suit architecture was designed to interface with the Orion seat subsystem, which includes seat components, lateral supports, and restraints. Due to this unique configuration of spacesuit mobility elements, combined with the need to provide occupant protection during dynamic landing events, risks were identified with potential injury due to the suit characteristics described above. To address the risk concerns, a test series was developed to evaluate the likelihood and consequences of these potential issues. Testing included use of Anthropomorphic Test Devices (ATDs), Post Mortem Human Subjects (PMHS), and representative seat/suit hardware in combination with high linear acceleration events. The ensuing treatment focuses on detailed results of the testing that has been conducted under this test series thus far.

McFarland, Shane M.↗

Suited Occupant Injury Potential During Dynamic Spacecraft Flight Phases

In support of the Constellation Space Suit Element [CSSE], a new space-suit architecture will be created for support of Launch, Entry, Abort, Microgravity Extra- Vehicular Activity [EVA], and post-landing crew operations, safety and, under emergency conditions, survival. The space suit is unique in comparison to previous launch, entry, and abort [LEA] suit architectures in that it utilizes rigid mobility elements in the scye (i.e., shoulder) and the upper arm regions. The suit architecture also utilizes rigid thigh disconnect elements to create a quick disconnect approximately located above the knee. This feature allows commonality of the lower portion of the suit (from the thigh disconnect down), making the lower legs common across two suit configurations. This suit must interface with the Orion vehicle seat subsystem, which includes seat components, lateral supports, and restraints. Due to the unique configuration of spacesuit mobility elements, combined with the need to provide occupant protection during dynamic vehicle events, risks have been identified with potential injury due to the suit characteristics described above. To address the risk concerns, a test series has been developed in coordination with the Injury Biomechanics Research Laboratory [IBRL] to evaluate the likelihood and consequences of these potential issues. Testing includes use of Anthropomorphic Test Devices [ATDs; vernacularly referred to as "crash test dummies"], Post Mortem Human Subjects [PMHS], and representative seat/suit hardware in combination with high linear acceleration events. The ensuing treatment focuses on test purpose and objectives; test hardware, facility, and setup; and preliminary results.

Dub, Mark O.↗

Bubble Dynamics, Two-Phase Flow, and Boiling Heat Transfer in Microgravity

This report contains two independent sections. Part one is titled "Terrestrial and Microgravity Pool Boiling Heat Transfer and Critical heat flux phenomenon in an acoustic standing wave." Terrestrial and microgravity pool boiling heat transfer experiments were performed in the presence of a standing acoustic wave from a platinum wire resistance heater using degassed FC-72 Fluorinert liquid. The sound wave was created by driving a half wavelength resonator at a frequency of 10.15 kHz. Microgravity conditions were created using the 2.1 second drop tower on the campus of Washington State University. Burnout of the heater wire, often encountered with heat flux controlled systems, was avoided by using a constant temperature controller to regulate the heater wire temperature. The amplitude of the acoustic standing wave was increased from 28 kPa to over 70 kPa and these pressure measurements were made using a hydrophone fabricated with a small piezoelectric ceramic. Cavitation incurred during experiments at higher acoustic amplitudes contributed to the vapor bubble dynamics and heat transfer. The heater wire was positioned at three different locations within the acoustic field: the acoustic node, antinode, and halfway between these locations. Complete boiling curves are presented to show how the applied acoustic field enhanced boiling heat transfer and increased critical heat flux in microgravity and terrestrial environments. Video images provide information on the interaction between the vapor bubbles and the acoustic field. Part two is titled, "Design and qualification of a microscale heater array for use in boiling heat transfer." This part is summarized herein. Boiling heat transfer is an efficient means of heat transfer because a large amount of heat can be removed from a surface using a relatively small temperature difference between the surface and the bulk liquid. However, the mechanisms that govern boiling heat transfer are not well understood. Measurements of wall temperature and heat flux near the wall would add to the database of knowledge which is necessary to understand the mechanisms of nucleate boiling. A heater array has been developed which contains 96 heater elements within a 2.5 mm square area. The temperature of each heater element is held constant by an electronic control system similar to a hot-wire anemometer. The voltage that is being applied to each heater element can be measured and digitized using a high-speed Analog to Digital (A/D) converter, and this digital information can be compiled into a series of heat-flux maps. Information for up to 10,000 heat flux maps can be obtained each second. The heater control system, the A/D system and the heater array construction are described in detail. Results are presented which show that this is an effective method of measuring the local heat flux during nucleate and transition boiling. Heat flux maps are obtained for pool boiling in FC-72 on a horizontal surface. Local heat flux variations are shown to be three to six times larger than variations in the spatially averaged heat flux.

Chung, Jacob N.↗

Defect Production and Microstructural Feature Impact for Radiation Damage in Additively Manufactured 316 Stainless Steel

This milestone presents multi-scale modeling research results for additively manufactured 316 stainless steel. A combination of phase field, cluster dynamics, molecular dynamics, and density functional theory with machine learning is used, allowing for predictions of radiation-driven microstructural evolution in additively manufactured 316 stainless steel over a range of temperatures, damage rates, neutron spectra, and microstructures, and supporting the development of combined ion and neutron irradiation for material qualification. Informed by ion irradiation and neutron irradiation results across the Advanced Materials and Manufacturing Technologies program, we investigate the unique aspects of radiation-driven microstructure evolution in additively manufactured 316 stainless steel. In particular, we focus on understanding the impact of carbon concentration (varying, for example, between the 316L and 316H standards) on void formation; radiation-induced segregation at dislocation cells and grain boundaries; and the evolution of dislocation loops and network dislocation populations. We find that the unique characteristics of the additively manufactured microstructures must be accounted for in understanding the evolution of dislocation populations under thermal and irradiation conditions, such as the variation in sink strengths arising due to the variation in dislocation density. We also find that the radiation-induced segregation of Cr and Ni to grain boundaries and cell walls differs due to the differences in their defect sink biases. We also find that increasing the Ni content can slow vacancy diffusion, which may provide a mechanism for the observed reduction in transient swelling rate for austenitic Fe-Cr-Ni alloys with increasing Ni content. In addition, ion irradiations have shown that increasing carbon content in 316 SS results in a larger population of smaller voids, suggesting reduced vacancy diffusion. Our results show that the carbon content of additively manufactured 316 SS has a significant impact on the migration rate of defect clusters. The presence of carbon atoms results in carbon-vacancy trapping, significantly reducing the diffusion rate of vacancies. Carbon atoms may also be trapped near the surface of a void, which may reduce void growth by trapping vacancies that diffuse toward the void.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Probing Condensed-Phase Structure and Dynamics in Hierarchical Zeolites and Nanosheets for Catalytic Upgradation of Biomass (Final Report)

Understanding complex reaction pathways in systems governed by multi-scale collective interactions across time and length scales remains a central scientific challenge. This project was guided by the hypothesis that the interplay among oligomers, solvents, and active sites can be tuned by a suitable choice of solvation environment and pore architecture in solid-acid catalysts to direct chemical transformations relevant to biomass conversion. Zeolites and zeolite nanosheets were used as model platforms, allowing for the interaction of macromolecules with the surface of the zeolite nanosheets and with smaller pores that host catalytically active sites. To investigate these coupled phenomena, we employ a multi-scale computational framework that integrates molecular-level descriptions with advanced sampling approaches to capture key physical and chemical interactions. Our work through this project improved fundamental understanding of how reactants and solid-acid catalysts interact in solvent-rich environments, thereby enabling the rational design of catalytic systems that upgrade biomass with enhanced selectivity and energy efficiency. In addition, the project developed advanced sampling methodologies critical for disentangling complex, reactive processes in multi-component catalytic environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A method of testing attitude control systems during the development phase

A technique, utilized on the Space Telescope Program, and used for testing satellite attitude pointing and control systems during the engineering and development phases is presented. The technique verifies the hardware models used in design phase computer simulations, verifies the interface between the flight hardware and flight software, and uncovers hardware/software switching or mode logic problems. The testing is accomplished in two phases: a dynamic hardware simulator phase using hardware electronic simulators and an electronic vehicle motion simulator; and a second real hardware phase utilizing engineering model gyros and reaction wheels on an airbearing table. Both phases use an engineering model of the flight computer, flight algorithms and software, and a breadboard data management and computer hardware interface for timing simulations. The purpose of each test and the test phases are described, and examples of closed loop test results for both attitude hold and maneuvering models are given.

Besonis, A.↗

Phase transitions and dynamics of the universe

The restoration of symmetry at grand unification in a closed contracting Robertson-Walker universe could slow down and halt the contraction, causing the universe to bounce and avoid the singular state or the big crunch. During subsequent expansion the symmetry is broken and the universe reverts back to its present state. A scenario is presented whereby the present entropy of the substance is created through a series of such bounces along with three possible initial states. The monopole, horizon, and flatness difficulties faced in ordinary Big Bang models are also solved by the model presented.

Petrosian, V.↗

Mission Control Center operations for the Space Transportation System

Orbital flight tests of the Space Shuttle Program involved three types of activities, including classic flight testing of the vehicle hardware and software, operational procedures evaluation and development, and performance of payload mission operations. This combination of activities required a capability of the Mission Control Center (MCC) to provide thorough support to the Orbiter and its crew across a broad spectrum of activities. Attention is given to MCC organization, the general functions performed by the MCC teams, a flight support description, the motivation for a change in MCC operations, support elements, orbit phase functions, and dynamic flight phase functions. It is pointed out that the MCC facilities for the operational mode of support will not be fully implemented until 1984.

Frank, M. P.↗

SSME structural dynamic model development, phase 2

A set of test correlated mathematical models of the SSME High Pressure Oxygen Turbopump (HPOTP) housing and rotor assembly was produced. New analysis methods within the EISI/EAL and SPAR systems were investigated and runstreams for future use were developed. The LOX pump models have undergone extensive modification since the first phase of this effort was completed. The rotor assembly from the original model was abandoned and a new, more detailed model constructed. A description of the new rotor math model is presented. Also, the pump housing model was continually modified as additional test data have become available. This model is documented along with measured test results. Many of the more advanced features of the EAL/SPAR finite element analysis system were exercised. These included the cyclic symmetry option, the macro-element procedures, and the fluid analysis capability. In addition, a new tool was developed that allows an automated analysis of a disjoint structure in terms of its component modes. A complete description of the implementation of the Craig-Bampton method is given along with two worked examples.

Foley, M. J.↗