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PPW 2022 Short Course Introduction to Aerocapture, Entry, Descent, and Landing: Computational Materials

Computational materials science encompasses modeling and simulation techniques that are used to improve our understanding of materials from the atomic to macroscopic scales. This talk will focus on recent applications of computational materials science to ablative thermal protection materials, including heritage PICA and state-of-the-art woven materials like HEEET. Development of advanced molecular, microscopic, and mesoscopic models will be discussed.

phenolic↗
DOE OSTI2021

Material Interactions in Severe Accidents – Benchmarking the MELCOR V2.2 Eutectics Model for a BWR-3 MARK-I Station Blackout: Part I – Single Case Analysis

Here in this analysis, the two material interaction models available in the MELCOR code are benchmarked for a severe accident at a BWR under representative Fukushima Daiichi boundary conditions. This part of the benchmark investigates the impact of each material interaction model on accident progression through a detailed single case analysis. It is found that the eutectics model simulation exhibits more rapid accident progression for the duration of the accident. The slower accident progression exhibited by the interactive materials model simulation, however, allows for a greater degree of core material oxidation and hydrogen generation to occur, as well as elevated core temperatures during the ex-vessel accident phase. The eutectics model simulation exhibits more significant degradation of core components during the late in-vessel accident phase – more debris forms and relocates to the lower plenum before lower head failure. The larger debris bed observed in the eutectics model simulation also reaches higher temperatures, presenting a more significant thermal challenge to the lower head until its failure. At the end of the simulated accident scenario, however, core damage is comparable between both simulations due to significant core degradation that occurs during the ex-vessel phase in the interactive materials model simulation. A key difference between the two models’ performance is the maximum temperatures that can be reached in the core and therefore the maximum ΔT between any two components. When implementing the interactive materials model, users have the option to modify the liquefaction temperature of the ZrO 2 -interactive and UO 2 -interactive materials as a way to mimic early fuel rod failure due to material interactions. Through modification of the liquefaction of high melting point materials with significant mass, users may inadvertently limit maximum core temperatures for fuel, cladding, and debris components.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Towards exact finite temperature electronic structure in solids and molecules (Final Technical Report)

This report describes the University of Iowa portion of a project that is now continuing at Michigan State University. We are developing novel methods, algorithms, and software to enable simulations of molecules and materials at high temperature. This is a key challenge in chemistry and materials science. By refining an approach called Density Matrix Quantum Monte Carlo (DMQMC), we developed faster and more accurate ways to conduct these simulations. These advances will help us understand how temperature affects the behavior of electrons, chemical bonds, and phase transitions in solids and molecules. These breakthroughs are especially important for applications where light and heat drive chemical reactions, superconductivity, and materials used in energy and sensing. In addition, this project involved the development of the open-source HANDE-QMC software package, supporting the broader community in benchmarking and developing finite-temperature electronic structure methods.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Equivalent Fundamental-Mode Source Simulations for Spherical Uranium and Plutonium Systems [Abstract]

The equivalent fundamental-mode source refers to a “source” which is identically distributed in space, energy, and angle as that of a fundamental-mode fission source distribution. It has previously been shown that the system fixed source multiplication ($M_{fs}$) relates to the effective multiplication factor ($\kappa_{eff}$) as $M_{fs} = \frac{g^*}{1-k_{eff}}$ The term $\mathcal{g}$* therefore relates the system source distribution to the system equivalent fundamental-mode source. As previously shown, the $\mathcal{g}$* term is approximately 1 for deeply subcritical systems and then diverges as the system multiplication increases. For a system with a point source located in the center of an assembly (such a sphere), $\mathcal{g}$* will be greater than 1; this happens because there is a higher probability of induced fission when all of the starter neutrons originate from the center of the sphere. For a uniform source, $\mathcal{g}$* is less than 1, but does not diverge from 1 as dramatically as seen by a point source. One reason that $\mathcal{g}$* is an important parameter is that it is used in measurement methods to infer reactor kinetics parameters ($β_{eff}$ being one example). This work will discuss multiple ways to simulate $\mathcal{g}$* using MCNP®6.2, which include use of traditional methods versus a single input file method that was recently published. A discussion related to methods to simulate $M_{fs}$ will be presented. Spherical systems of Highly Enriched Uranium (HEU) will be compared with previous works. In addition, results of plutonium including multiple reflector materials will be investigated. Simulated systems will include both parametric studies as well as configurations used in recent experiments performed at the National Criticality Experiments Research Center (NCERC). These studies will include subtleties associated with system geometry that have not been previously shown. Last, this work will investigate the relationship between $\mathcal{g}$* and reactor kinetics parameters (such as $β_{eff}$).

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Disorder effects in nitride semiconductors: impact on fundamental and device properties

Abstract Semiconductor structures used for fundamental or device applications most often incorporate alloy materials. In “usual” or “common” III–V alloys, based on the InGaAsP or InGaAlAs material systems, the effects of compositional disorder on the electronic properties can be treated in a perturbative approach. This is not the case in the more recent nitride-based GaInAlN alloys, where the potential changes associated with the various atoms induce strong localization effects, which cannot be described perturbatively. Since the early studies of these materials and devices, disorder effects have indeed been identified to play a major role in their properties. Although many studies have been performed on the structural characterization of materials, on intrinsic electronic localization properties, and on the impact of disorder on device operation, there are still many open questions on all these topics. Taking disorder into account also leads to unmanageable problems in simulations. As a prerequisite to address material and device simulations, a critical examination of experiments must be considered to ensure that one measures intrinsic parameters as these materials are difficult to grow with low defect densities. A specific property of nitride semiconductors that can obscure intrinsic properties is the strong spontaneous and piezoelectric fields. We outline in this review the remaining challenges faced when attempting to fully describe nitride-based material systems, taking the examples of LEDs. The objectives of a better understanding of disorder phenomena are to explain the hidden phenomena often forcing one to use ad hoc parameters, or additional poorly defined concepts, to make simulations agree with experiments. Finally, we describe a novel simulation tool based on a mathematical breakthrough to solve the Schrödinger equation in disordered potentials that facilitates 3D simulations that include alloy disorder.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Atomic scale etching of diamond: insights from molecular dynamics simulations

Diamond is a promising material for multiple applications in quantum information processing and sensing as well as applications in microelectronics. However, diamond devices can be limited by surface defects that compromise charge stability and spin coherence, among others. Improved strategies in plasma etching of diamond could play an important role in minimizing or eliminating these defects. In this work, we explore plasma-assisted atomic scale etching of diamond using argon ions (Ar + ), hydrogen ions (H + ) and hydrogen atoms (H). We employ classical molecular dynamics (MD) simulations and test several interatomic potentials based on the Reactive Empirical Bond Order (REBO) form with comparisons to a variety of published experimental results. We performed MD simulations of low-energy hydrogen ($\leqslant$50 eV) and argon ( $\leqslant$200 eV) ion bombardment of diamond surfaces. Ar + bombardment can be used to locally smooth initially rough diamond surfaces via the formation of an amorphous C layer, the thickness of which increases with argon ion energy. Subsequent exposure with hydrogen ions (or fast neutrals) will selectively etch this amorphous C layer, leaving the underlying diamond layer mostly intact if the H energy is maintained below about 10 eV. The simulations suggest that combining Ar + smoothing with selective, near threshold energy H removal of amorphous C can be an effective strategy for diamond surface engineering, leading to more reliable and sensitive diamond color center devices.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS2014

A Large Lunar Surface Testbed from Low Cost Material

For users needing to simulate the lunar surface, several distinct avenues have been used. Numerous volcanic areas, including Hawaii, have been used. While providing very large areas and scenic interest, field parties to such an area is expensive and limits testing time. An alternative is to build test facilities locally. This has been done many ways, contrast GRC-1, GSC-1, BP-1 and the KSC Morpheus facility [1-4]. GRC-1 is a mixture of sand and clay; GSC-1 and BP-1 are waste materials created in the process of crushing basaltic rock. The Morpheus field used salvaged concrete and crushed quartz rock [5]. Here I report about a 30 m X 30 m test area at MSFC which was both low cost and relatively high fidelity [6].

Rickman, Douglas↗
DOE OSTI2023

Frustration- and doping-induced magnetism in a Fermi–Hubbard simulator

Geometrical frustration in strongly correlated systems can give rise to a plethora of novel ordered states and intriguing magnetic phases, such as quantum spin liquids. Promising candidate materials for such phases can be described by the Hubbard model on an anisotropic triangular lattice, a paradigmatic model capturing the interplay between strong correlations and magnetic frustration. However, the fate of frustrated magnetism in the presence of itinerant dopants remains unclear, as well as its connection to the doped phases of the square Hubbard model. Here we investigate the local spin order of a Hubbard model with controllable frustration and doping, using ultracold fermions in anisotropic optical lattices continuously tunable from a square to a triangular geometry. At half-filling and strong interactions U/t ≈ 9, we observe at the single-site level how frustration reduces the range of magnetic correlations and drives a transition from a collinear Néel antiferromagnet to a short-range correlated 120° spiral phase. Away from half-filling, the triangular limit shows enhanced antiferromagnetic correlations on the hole-doped side and a reversal to ferromagnetic correlations at particle dopings above 20%, hinting at the role of kinetic magnetism in frustrated systems. Furthermore, this work paves the way towards exploring possible chiral ordered or superconducting phases in triangular lattices and realizing t–t' square lattice Hubbard models that may be essential to describe superconductivity in cuprate materials.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

CRADA NO. NFE-22-00001 Between CNS and Northrop Grumman Systems Corporation

Consolidated Nuclear Security, LLC (CNS) and Northrop Grumman Systems Corporation (NGC) have established a partnership through the subject Cooperative Research and Development Agreement (CRADA) in three areas of collaboration: (1) Additive Manufacturing (AM) of manufactured carbon-carbon composite materials, (2) modeling and simulation, and (3) specialized chip and circuit board manufacturing for supply chain assurance.

36 MATERIALS SCIENCE↗
NASA NTRS1986

Simulating AOTV heating environment in an arc jet

The application of arc-jet facilities to the simulation of the combined radiative and convective heating environments calculated for AOTV return missions is presented. The AOTV mission requirement and design configuration determine the magnitude of the radiative and convective heating rates. This paper considers methods for obtaining radiation from the high temperature plasma in arc-jet flows. A computer code that predicts arc-heater performance was used to determine the effect of gas mixtures on arc-heater performance, with the intent of increasing the gas temperature and resultant radiative emission. Numerical radiation solutions were compared with direct measurements of the radiative intensity from the gas cap. Convective heating measurements were made as well. The arc-jet was operated at AOTV enthalpy and pressure levels for these measurements to assess the simulation capabilities for AOTV material development/testing. A parametric study is presented that defines the capability of the Interaction Heating Facility arc jet at Ames to simulate both the radiative and the convective heating for current AOTV configurations.

Balboni, J.↗
NASA NTRS2021

An Information Theory Approach to Physical Domain Discovery

The project of physics discovery is often equivalent to finding the most concise description of a physical system. The description with optimum predictive capability for a dataset generated by a physical system is one that minimizes both predictive error on the dataset and the complexity of the description. The discovery of the governing physics of a system can therefore be viewed as a mathematical optimization problem. We outline here a method to optimize the description of arbitrarily complex physical systems by minimizing the entropy of the description of the system. The Recursive Domain Partitioning (RDP) procedure finds the optimum partitioning of each physical domain into subdomains, and the optimum predictive function within each subdomain. Penalty functions are introduced to limit the complexity of the predictive function within each domain. Examples are shown in 1D and 2D. In 1D, the technique effectively discovers the elastic and plastic regions within a stress-strain curve generated by simulations of amorphous carbon material, while in 2D the technique discovers the free-flow region and the inertially-obstructed flow region in the simulation of fluid flow across a plate.

Daniel Shea↗
DOE OSTI2014

Dynamics of dendritic polymers in the bulk and under confinement

The structure and dynamics of a hyperbranched polyesteramide (Hybrane® S 1200) polymer and its nanocomposites with natural montmorillonite (Na{sup +}-MMT) are investigated by XRD, DSC, QENS, DS and Molecular Dynamics (MD) simulation. In bulk, the energy-resolved elastically scattered intensity from the polymer exhibits two relaxation steps, one attributed to sub-T{sub g} motions and one observed at temperatures above the glass transition, T{sub g}. The QENS spectra measured over the complete temperature range are consistent with the elastic measurements and can be correlated to the results emerging from the detailed description afforded by the atomistic simulations, which predict the existence of three relaxation processes. Moreover, dielectric spectroscopy shows the sub- T{sub g} beta process as well as the segmental relaxation. For the nanocomposites, XRD reveals an intercalated structure for all hybrids with distinct interlayer distances due to polymer chains residing within the galleries of the Na{sup +}-MMT. The polymer chains confined within the galleries show similarities in the behavior with that of the polymer in the bulk for temperatures below the bulk polymer T{sub g}, whereas they exhibit frozen dynamics under confinement at temperatures higher than that.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2024

GeSn-on-GaAs with photoconductive carrier lifetime >400 ns: role of substrate orientation and atomistic simulation

Group IV GeSn quantum material finds application in electronics and silicon-compatible photonics. Synthesizing these materials with low defect density and high carrier lifetime is a potential challenge due to lattice mismatch induced defects and tin segregation at higher growth temperature. Recent advancements in the growth of these GeSn materials on Si, Ge, GaAs, and with substrate orientations, demonstrated different properties using epitaxial and chemical deposition methods. This article addresses the effect of GaAs substrate orientation and misorientation on the materials’ properties and carrier lifetimes in epitaxial Ge 0.94 Sn 0.06 layers. With starting GaAs substrates of (100)/2°, (100)/6°, (110) and (111)A orientations, Ge 0.94 Sn 0.06 epitaxial layers were grown with an intermediate Ge buffer layer by molecular beam epitaxy and analyzed by several analytical tools. X-ray analysis displayed good crystalline quality, and Raman spectroscopy measurements showed blue shifts in phonon wavenumber due to biaxial compressive strain in Ge 0.94 Sn 0.06 epilayers. Cross-sectional transmission electron microscopy analysis confirmed the defect-free heterointerface of Ge 0.94 Sn 0.06 /Ge/GaAs heterostructure. Minority carrier lifetimes of the unintentionally doped n-type Ge 0.94 Sn 0.06 epilayers displayed photoconductive carrier lifetimes of >400 ns on (100)/6°, 319 ns on (100)/2°, and 434 ns on (110) GaAs substrate at 1500 nm excitation wavelength. On the other hand, Ge 0.94 Sn 0.06 layer showed poor carrier lifetime on (111)A GaAs substrate. The observed differences in carrier lifetimes were correlated with the formation energy of the Ge on (100)/6° and (100)/2° GaAs heterointerface using Stillinger–Weber interatomic potential model-based atomistic simulation with different heterointerfacial bonding by Synopsys QuantumATK tool. Total energy computation of 6280-atom Ge/GaAs supercell on (100)/6° leads to lower formation energy than (100)/2°, making it more thermodynamically stable. Hence, the growth of the GeSn/III–V material system using misoriented (100) substrates that are more thermodynamically stable will enhance the performances of optoelectronic devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Effects of Strain Rate and Temperature on the Mechanical Properties of Simulated Silica Ionogels

Ionogels are hybrid materials formed by impregnating the pore space of a solid matrix with a conducting ionic liquid. By combining the properties of both component materials, ionogels can act as self-supporting electrolytes in Li batteries. In this study, molecular dynamics simulations are used to investigate the dependence of mechanical properties of silica ionogels on solid fraction, temperature, and pore width. Comparisons are made with corresponding aerogels. We find that the solid matrix fraction increases the moduli and strength of the ionogel. This varies nonlinearly with temperature and strain rate, according to the contribution of the viscous ionic liquid to resisting deformation. Additionally, owing to the temperature and strain sensitivity of the ionic liquid viscosity, the mechanical properties approach a linear mixing law at high temperature and low strain rates. The median pore width of the solid matrix plays a complex role, with its influence varying qualitatively with deformation mode. Narrower pores increase the relevant elastic modulus under shear and uniaxial compression but reduce the modulus obtained under uniaxial tension. Conversely, shear and tensile strength are increased by narrowing the pore width. All of these pore size effects become more pronounced as the silica fraction increases. Pore size effects, similar to the effects of temperature and strain rate, are linked to the ease of fluid redistribution within the pore space during deformation-induced changes in the geometry of the pores.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1989

High-resolution infrared spectroscopy of Io and possible surface materials

A comparison of new spectra of Io with laboratory-simulated frosts confirms that the dominant materials on Io are SO2 frost in conjunction with a spectrally neutral material presumed to be sulfur. While the 4-micron region spectra are largely explainable in these terms, attention is drawn to a shoulder in the spectrum at 4.04 microns that is suggestive of adsorbed SO2 gas; two shallow, unidentified bands are also noted at 3.85 and 3.91 microns. The isotopic ratios of oxygen and sulfur appear to be normal. The absence of distinct bands in the new spectra in the 5-micron region limits the abundance of sulfate and sulfite compounds.

Howell, Robert R.↗
DOE OSTI2014

SU-E-I-67: X-Ray Fluorescence for Energy Response Calibration of a Photon Counting Detector: A Simulation Study

Purpose: To investigate the feasibility of energy calibration and energy response characterization of a photon counting detector using x-ray fluorescence. Methods: A comprehensive Monte Carlo simulation study was done to investigate the influence of various geometric components on the x-ray fluorescence measurement. Different materials, sizes, and detection angles were simulated using Geant4 Application for Tomographic Emission (GATE) Monte Carlo package. Simulations were conducted using 100 kVp tungsten-anode spectra with 2 mm Al filter for a single pixel cadmium telluride (CdTe) detector with 3 × 3 mm2 in detection area. The fluorescence material was placed 300 mm away from both the x-ray source and the detector. For angular dependence measurement, the distance was decreased to 30 mm to reduce the simulation time. Compound materials, containing silver, barium, gadolinium, hafnium, and gold in cylindrical shape, were simulated. The object size varied from 5 to 100 mm in diameter. The angular dependence of fluorescence and scatter were simulated from 20° to 170° with an incremental step of 10° to optimize the fluorescence to scatter ratio. Furthermore, the angular dependence was also experimentally measured using a spectrometer (X-123CdTe, Amptek Inc., MA) to validate the simulation results. Results: The detection angle between 120° to 160° resulted in more optimal x-ray fluorescence to scatter ratio. At a detection angle of 120°, the object size did not have a significant effect on the fluorescence to scatter ratio. The experimental results of fluorescence angular dependence are in good agreement with the simulation results. The Kα and Kβ peaks of five materials could be identified. Conclusion: The simulation results show that the x-ray fluorescence procedure has the potential to be used for detector energy calibration and detector response characteristics by using the optimal system geometry.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS1987

A modular BLSS simulation model

The coordination of material flows in earth's biosphere is largely made possible by the buffering effect of huge material reservoirs. Without similarly-sized buffers, a bioregenerative life support system (BLSS) for extraterrestrial use will be faced with coordination problems more acute than those in any ecosystem found on earth. A related problem in BLSS design is providing an interface between the various life-support processors, one that will allow for their coordination while still allowing for system expansion. A modular model is presented of a BLSS that interfaces system processors only with the material storage reservoirs, allowing those reservoirs to act as the principal buffers in the system and thus minimizing difficulties with processor coordination. The modular nature of the model allows independent development of the detailed submodels that exist within the model framework. Using this model, BLSS dynamics were investigated under normal conditions and under various failure modes. Partial and complete failures of various components, such as the waste processor or the plants themselves, drive transient responses in the model system, allowing examination of the effectiveness of the system reservoirs as buffers. The results from simulations of this sort will help to determine control strategies and BLSS design requirements. An evolved version of this model could be used as an interactive control aid in a future BLSS.

Rummel, John D.↗