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At least 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Averaging Principle for the Higher Order Nonlinear Schrödinger Equation with a Random Fast Oscillation

This work concerns the problem associated with averaging principle for a higher order nonlinear Schrödinger equation perturbed by a oscillating term arising as the solution of a stochastic reaction–diffusion equation evolving with respect to the fast time. This model can be translated into a multiscale stochastic partial differential equations. Stochastic averaging principle is a powerful tool for studying qualitative analysis of stochastic dynamical systems with different time-scales. To be more precise, under suitable conditions, we prove that there is a limit process in which the fast varying process is averaged out and the limit process which takes the form of the higher order nonlinear Schrödinger equation is an average with respect to the stationary measure of the fast varying process. Finally, by using the Khasminskii technique we can obtain the rate of strong convergence for the slow component towards the solution of the averaged equation, and as a consequence, the system can be reduced to a single higher order nonlinear Schrödinger equation with a modified coefficient.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1990

Multiplex gas chromatography

The principles of the multiplex gas chromatography (GC) technique, which is a possible candidate for chemical analysis of planetary atmospheres, are discussed. Particular attention is given to the chemical modulators developed by present investigators for multiplex GC, namely, the thermal-desorption, thermal-decomposition, and catalytic modulators, as well as to mechanical modulators. The basic technique of multiplex GC using chemical modulators and a mechanical modulator is demonstrated. It is shown that, with the chemical modulators, only one gas stream consisting of the carrier in combination with the components is being analyzed, resulting in a simplified instrument that requires relatively few consumables. The mechanical modulator demonstrated a direct application of multiplex GC for the analysis of gases in atmosphere of Titan at very low pressures.

Valentin, Jose R.↗
NASA NTRS2015

Reliability and Probabilistic Risk Assessment - How They Play Together

PRA methodology is one of the probabilistic analysis methods that NASA brought from the nuclear industry to assess the risk of LOM, LOV and LOC for launch vehicles. PRA is a system scenario based risk assessment that uses a combination of fault trees, event trees, event sequence diagrams, and probability and statistical data to analyze the risk of a system, a process, or an activity. It is a process designed to answer three basic questions: What can go wrong? How likely is it? What is the severity of the degradation? Since 1986, NASA, along with industry partners, has conducted a number of PRA studies to predict the overall launch vehicles risks. Planning Research Corporation conducted the first of these studies in 1988. In 1995, Science Applications International Corporation (SAIC) conducted a comprehensive PRA study. In July 1996, NASA conducted a two-year study (October 1996 - September 1998) to develop a model that provided the overall Space Shuttle risk and estimates of risk changes due to proposed Space Shuttle upgrades. After the Columbia accident, NASA conducted a PRA on the Shuttle External Tank (ET) foam. This study was the most focused and extensive risk assessment that NASA has conducted in recent years. It used a dynamic, physics-based, integrated system analysis approach to understand the integrated system risk due to ET foam loss in flight. Most recently, a PRA for Ares I launch vehicle has been performed in support of the Constellation program. Reliability, on the other hand, addresses the loss of functions. In a broader sense, reliability engineering is a discipline that involves the application of engineering principles to the design and processing of products, both hardware and software, for meeting product reliability requirements or goals. It is a very broad design-support discipline. It has important interfaces with many other engineering disciplines. Reliability as a figure of merit (i.e. the metric) is the probability that an item will perform its intended function(s) for a specified mission profile. In general, the reliability metric can be calculated through the analyses using reliability demonstration and reliability prediction methodologies. Reliability analysis is very critical for understanding component failure mechanisms and in identifying reliability critical design and process drivers. The following sections discuss the PRA process and reliability engineering in detail and provide an application where reliability analysis and PRA were jointly used in a complementary manner to support a Space Shuttle flight risk assessment.

Safie, Fayssal M.↗
DOE OSTI2021

Microscopic mechanism of unusual lattice thermal transport in TlInTe 2

We investigate the microscopic mechanism of ultralow lattice thermal conductivity (κ l ) of TlInTe 2 and its weak temperature dependence using a unified theory of lattice heat transport, that considers contributions arising from the particle-like propagation as well as wave-like tunneling of phonons. While we use the Peierls–Boltzmann transport equation (PBTE) to calculate the particle-like contributions (κ l (PBTE)), we explicitly calculate the off-diagonal (OD) components of the heat-flux operator within a first-principles density functional theory framework to determine the contributions (κ l (OD)) arising from the wave-like tunneling of phonons. At each temperature, T, we anharmonically renormalize the phonon frequencies using the self-consistent phonon theory including quartic anharmonicity, and utilize them to calculate κ l (PBTE) and κ l (OD). With the combined inclusion of κ l (PBTE), κ l (OD), and additional grain-boundary scatterings, our calculations successfully reproduce the experimental results. Our analysis shows that large quartic anharmonicity of TlInTe 2 (a) strongly hardens the low-energy phonon branches, (b) diminishes the three-phonon scattering processes at finite T, and (c) recovers the weaker than T –1 decay of the measured κ l .

36 MATERIALS SCIENCE↗
DOE OSTI2020

Analysis into Asymptotic Convergence to Full Nonlinear Solutions and Exploration of the Implication of Numerical Operator Mutation of Differential Systems

A robust, sufficiently accurate and practical hydrodynamic simulation toolset is required as a key component of the modeling and simulation of air-gap electrostatic discharge events. This work was performed to complement these ongoing efforts. In particular, hydrodynamic simulations must be vetted to ensure they are robust and sufficiently accurate over relevant characteristic scales. Verification models were generated in order to cultivate the technical knowledge and expertise needed to properly create, implement and execute numerical simulations. Furthermore, this effort was utilized extensively to educate students on the mathematical and numerical principles underlying hydrodynamic simulations. This education opportunity, provided in a holistic and rigorous manner, has greatly benefited developing scientists and engineers with the necessary understandings and toolsets required to excel at accomplishing the task at hand, and, more generally, it has enabled them to generate key programmatic deliverables. This report articulates several subtilties; specifically, how perturbations, nonlinear behavior, and dissipative mechanisms influence numerical stability, how to properly structure mathematical and numerical solutions, and how to properly generate error estimation/assignment. A more rigorous discussion of the consequences of such topics can be found in the body of this report in Chapters 2 and 3 with qualitative findings discussed in Chapter 4.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2017

NIAC Phase 1 Final Study Report on Titan Aerial Daughtercraft

Saturns giant moon Titan has become one of the most fascinating bodies in the Solar System. Even though it is a billion miles from Earth, data from the Cassini mission reveals that Titan has a very diverse, Earth-like surface, with mountains, fluvial channels, lakes, evaporite basins, plains, dunes, and seas [Lopes 2010] (Figure 1). But unlike Earth, Titans surface likely is composed of organic chemistry products derived from complex atmospheric photochemistry [Lorenz 2008]. In addition, Titan has an active meteorological system with observed storms and precipitation-induced surface darkening suggesting a hydrocarbon cycle analogous to Earths water cycle [Turtle 2011].Titan is the richest laboratory in the solar system for studying prebiotic chemistry, which makes studying its chemistry from the surface and in the atmosphere one of the most important objectives in planetary science [Decadal 2011]. The diversity of surface features on Titan related to organic solids and liquids makes long-range mobility with surface access important [Decadal 2011]. This has not been possible to date, because mission concepts have had either no mobility (landers), no surface access (balloons and airplanes), or low maturity, high risk, and/or high development costs for this environment (e,g. large, self-sufficient, long-duration helicopters). Enabling in situ mobility could revolutionize Titan exploration, similarly to the way rovers revolutionized Mars exploration. Recent progress on several fronts has suggested that small-scale rotorcraft deployed as daughtercraft from a lander or balloon mothercraft may be an effective, affordable approach to expanding Titan surface access. This includes rapid progress on autonomous navigation capabilities of such aircraft for terrestrial applications and on miniaturization, driven by the consumer mobile electronics market, of high performance of sensors, processors, and other avionics components needed for such aircraft. Chemical analysis, for example with a mass spectrometer, will be important to any Titan surface mission. Anticipating that it may be more practical to host chemical analysis instruments on a mothership than a daughtercraft, we defined system and mission concepts that deploy a small rotorcraft, termed a Titan Aerial Daughtercraft (TAD), from a lander or balloon to perform high-resolution imaging and mapping, potentially land to acquire microscopic images or other in situ measurements, and acquire samples to return to analytical instruments on the mothership. In principle, the ability to recharge batteries in TAD from a radioisotope or other long-lived power source on the mothership could enable multiple sorties. For a lander-based mission, a variety of landing sites is conceivable, including near lake margins, in dry lake beds, or in regions of plains, dunes, or putative cryovolanic or impact melt features. Such missions may require landing with greater precision than in previous missions (Huygens) and mission studies; this could also enhance the ability of TAD to reach interesting terrain from the landing site. Precision descent may also benefit balloon missions, with or without a daughtercraft, by increasing the probability that the balloon will drift over desired terrain early in its mission. Given these potential benefits, the overall concept studied here includes brief consideration of precision descent for landing or balloon deployment, followed by one or more sorties by a rotorcraft deployed from the mothership, with the ability to return to the mothership.

Saturn↗
DOE OSTI2022

System Analysis Modeling and Intermodal Transportation for Commercial Spent Nuclear Fuel

The United States Department of Energy (DOE) has long term goals to develop solutions for managing the nation’s spent nuclear fuel (SNF) and high-level waste (HLW) inventory. The Integrated Waste Management (IWM) program under the DOE office of Nuclear Energy (DOE-NE) is employing system-level engineering and analysis principles to inform potential future waste management system architectures. Managing the spent nuclear waste requires the use of system-level analysis software that takes various aspects of the fuel cycle into account like waste generation, on-site/centralized storage, transportation infrastructure, and long-term disposal. The Next Generation System Analysis Model (NGSAM) is an agent-based model that was developed to simulate the transportation and storage of SNF and HLW. As an agent-based model, NGSAM has the capability to detail the interaction and movement of individual components and groups, such as rail cars and casks. The SNF inventory from commercial nuclear reactors is currently in temporary storage at multiple locations spread across the United States. Shipping of SNF from these locations relies on one of three transportation modes: rail, heavy-haul truck, or barge. Out of the three modes identified, rail is generally the most preferred due to the size of the canisters and casks the SNF would be shipped in. However, under some scenarios, a direct rail route might not be readily available to a reactor site or improving the rail infrastructure at shutdown sites might be too cost-prohibitive for utilities to opt for a direct rail transfer. Under such scenarios, using a barge or heavy haul truck to de-inventory the site and transfer the SNF to a nearby intermodal transfer site with adequate rail infrastructure where the payload could be transferred to a rail car might prove to be an attractive option. This work initially presents the various intermodal transportation options that could be used to transfer SNF from reactor sites to rail cars. This is followed by exploring the operational steps in each of these modes to move the SNF from a reactor site and transfer it to a rail car. This work also presents the procedure of implementing the intermodal transfer methodology in NGSAM using various Java methods. Finally, the process times for accomplishing each of the individual steps are furnished. The implementation ideology, assumptions, and future steps are presented in this work.

Gadey, Harish Reddy↗
NASA NTRS1975

System analysis of a piston steam engine employing the uniflow principle, a study in optimized performance

Results are reported which were obtained from a mathematical model of a generalized piston steam engine configuration employing the uniflow principal. The model accounted for the effects of clearance volume, compression work, and release volume. A simple solution is presented which characterizes optimum performance of the steam engine, based on miles per gallon. Development of the mathematical model is presented. The relationship between efficiency and miles per gallon is developed. An approach to steam car analysis and design is presented which has purpose rather than lucky hopefulness. A practical engine design is proposed which correlates to the definition of the type engine used. This engine integrates several system components into the engine structure. All conclusions relate to the classical Rankine Cycle.

Peoples, J. A.↗
NASA NTRS2012

Optical Density Analysis of X-Rays Utilizing Calibration Tooling to Estimate Thickness of Parts

This process is designed to estimate the thickness change of a material through data analysis of a digitized version of an x-ray (or a digital x-ray) containing the material (with the thickness in question) and various tooling. Using this process, it is possible to estimate a material's thickness change in a region of the material or part that is thinner than the rest of the reference thickness. However, that same principle process can be used to determine the thickness change of material using a thinner region to determine thickening, or it can be used to develop contour plots of an entire part. Proper tooling must be used. An x-ray film with an S-shaped characteristic curve or a digital x-ray device with a product resulting in like characteristics is necessary. If a film exists with linear characteristics, this type of film would be ideal; however, at the time of this reporting, no such film has been known. Machined components (with known fractional thicknesses) of a like material (similar density) to that of the material to be measured are necessary. The machined components should have machined through-holes. For ease of use and better accuracy, the throughholes should be a size larger than 0.125 in. (.3 mm). Standard components for this use are known as penetrameters or image quality indicators. Also needed is standard x-ray equipment, if film is used in place of digital equipment, or x-ray digitization equipment with proven conversion properties. Typical x-ray digitization equipment is commonly used in the medical industry, and creates digital images of x-rays in DICOM format. It is recommended to scan the image in a 16-bit format. However, 12-bit and 8-bit resolutions are acceptable. Finally, x-ray analysis software that allows accurate digital image density calculations, such as Image-J freeware, is needed. The actual procedure requires the test article to be placed on the raw x-ray, ensuring the region of interest is aligned for perpendicular x-ray exposure capture. One or multiple machined components of like material/ density with known thicknesses are placed atop the part (preferably in a region of nominal and non-varying thickness) such that exposure of the combined part and machined component lay-up is captured on the x-ray. Depending on the accuracy required, the machined component fs thickness must be carefully chosen. Similarly, depending on the accuracy required, the lay-up must be exposed such that the regions of the x-ray to be analyzed have a density range between 1 and 4.5. After the exposure, the image is digitized, and the digital image can then be analyzed using the image analysis software.

Grau, David↗
NASA NTRS2011

Thermal Management Tools for Propulsion System Trade Studies and Analysis

Energy-related subsystems in modern aircraft are more tightly coupled with less design margin. These subsystems include thermal management subsystems, vehicle electric power generation and distribution, aircraft engines, and flight control. Tighter coupling, lower design margins, and higher system complexity all make preliminary trade studies difficult. A suite of thermal management analysis tools has been developed to facilitate trade studies during preliminary design of air-vehicle propulsion systems. Simulink blocksets (from MathWorks) for developing quasi-steady-state and transient system models of aircraft thermal management systems and related energy systems have been developed. These blocksets extend the Simulink modeling environment in the thermal sciences and aircraft systems disciplines. The blocksets include blocks for modeling aircraft system heat loads, heat exchangers, pumps, reservoirs, fuel tanks, and other components at varying levels of model fidelity. The blocksets have been applied in a first-principles, physics-based modeling and simulation architecture for rapid prototyping of aircraft thermal management and related systems. They have been applied in representative modern aircraft thermal management system studies. The modeling and simulation architecture has also been used to conduct trade studies in a vehicle level model that incorporates coupling effects among the aircraft mission, engine cycle, fuel, and multi-phase heat-transfer materials.

McCarthy, Kevin↗
DOE OSTI2024

Conceptual Design of a Tension Leg Platform With 22.3 MW Vertical Axis Turbine

Here, this paper presents the conceptual design of a tension leg platform (TLP) for the ARCUS “towerless” vertical-axis wind turbine (VAWT). VAWTs are ideal for floating offshore sites and have several advantages over horizontal-axis wind turbines (HAWT) including reduced top mass, lower center of gravity, increased energy capture, and in turn lower cost. The towerless ARCUS VAWT drives these advantages further through increased structural efficiency and by enabling more optimized TLP designs with simplified installation procedures. For hull sizing, we have studied three turbine sizes with corresponding power ratings of 5.1 MW, 10.4 MW and 22.3 MW. The largest turbine was identified as having the greatest potential to reduce the levelized cost of energy (LCOE) and is the reference size used for the further detailed design process. The conceptual design of the VAWT TLP has been awarded with an ABS Approval in Principle Certificate. This paper contains brief analysis results and design findings for a TLP designed to house a VAWT, including the following topics: • Applicable Design Codes • Metocean Conditions • ARCUS Turbine Loads • Design Load Cases and Requirements - Pre-service TLP Stability - In-place TLP Global Performance • Platform Configurations, Hull Structure Scantling Design, Weight and CG Estimation, and General Arrangement Drawings • Hull Ballast Plan for both Pre-service and In-place Conditions • Pre-service Quayside Integration, Transportation and Wet Tow Stability Analysis • Global Performance Analysis for Motions and Tendon tensions • Summary of cost components and system levelized cost of energy

17 WIND ENERGY↗
NASA NTRS2008

NASA's Cryogenic Fluid Management Technology Project

The Cryogenic Fluid Management (CFM) Project's primary objective is to develop storage, transfer, and handling technologies for cryogens that will support the enabling of high performance cryogenic propulsion systems, lunar surface systems and economical ground operations. Such technologies can significantly reduce propellant launch mass and required on-orbit margins, reduce or even eliminate propellant tank fluid boil-off losses for long term missions, and simplify vehicle operations. This paper will present the status of the specific technologies that the CFM Project is developing. The two main areas of concentration are analysis models development and CFM hardware development. The project develops analysis tools and models based on thermodynamics, hydrodynamics, and existing flight/test data. These tools assist in the development of pressure/thermal control devices (such as the Thermodynamic Vent System (TVS), and Multi-layer insulation); with the ultimate goal being to develop a mature set of tools and models that can characterize the performance of the pressure/thermal control devices incorporated in the design of an entire CFM system with minimal cryogen loss. The project does hardware development and testing to verify our understanding of the physical principles involved, and to validate the performance of CFM components, subsystems and systems. This database provides information to anchor our analytical models. This paper describes some of the current activities of the NASA's Cryogenic Fluid Management Project.

Tramel, Terri L.↗
DOE OSTI2018

Physical Origins of the Transient Absorption Spectra and Dynamics in Thin-Film Semiconductors: The Case of BiVO 4

Transient absorption (TA) spectroscopy is uniquely suited for understanding kinetic processes initiated by light over vast ranges of time. In combination with white light probes, the recorded differential absorption spectra can contain spectroscopic signatures characteristic of specific charge carrier population densities. However, disentangling the often-complex and convoluted spectra is made challenging without robust analysis methods relating the underlying physical mechanisms to the spectral components. In this work, we address the origin of the transient spectra of a model system of emerging solar energy harvesting materials using a monoclinic BiVO 4 thin film. Using ground-state optical properties of the semiconductor, we find the main derivative-like spectral response to be related to shifting and broadening of oscillators, rather than specific carrier-related transitions. However, by using the Drude optical model of free carriers, we also identify the transient response related to free-hole density. Importantly, sample heating from the optical pumping, which begins at ~10 ps and plateaus by ~200 ps, dominates the overall spectral response at longer times. On the basis of a physical model of the spectral response, a kinetic model is developed that describes the pump power dependence of the free-hole density, as well as the temporal evolution of the spectral changes associated with shifting and broadening of oscillators. First-principles density functional theory calculations are used to rationalize experimental measurements. Here, this comprehensive approach to analyzing and modeling the TA spectra offers a generalizable basis for understanding the complex pump-probe data, reveals thermal heating artifacts that are frequently erroneously assigned to long-lived photocarriers, and offers a path to eliminating ambiguity in analysis of photocarrier dynamics in solid-state systems.

36 MATERIALS SCIENCE↗
NASA NTRS1999

Control Design Strategies to Enhance Long-Term Aircraft Structural Integrity

Over the operational lifetime of both military and civil aircraft, structural components are exposed to hundreds of thousands of low-stress repetitive load cycles and less frequent but higher-stress transient loads originating from maneuvering flight and atmospheric gusts. Micro-material imperfections in the structure, such as cracks and debonded laminates, expand and grow in this environment, reducing the structural integrity and shortening the life of the airframe. Extreme costs associated with refurbishment of critical load-bearing structural components in a large fleet, or altogether reinventoring the fleet with newer models, indicate alternative solutions for life extension of the airframe structure are highly desirable. Increased levels of operational safety and reliability are also important factors influencing the desirability of such solutions. One area having significant potential for impacting crack growth/fatigue damage reduction and structural life extension is flight control. To modify the airframe response dynamics arising from command inputs and gust disturbances, feedback loops are routinely applied to vehicles. A dexterous flight control system architecture senses key vehicle motions and generates critical forces/moments at multiple points distributed throughout the airframe to elicit the desired motion characteristics. In principle, these same control loops can be utilized to influence the level of exposure to harmful loads during flight on structural components. Project objectives are to investigate and/or assess the leverage control has on reducing fatigue damage and enhancing long-term structural integrity, without degrading attitude control and trajectory guidance performance levels. In particular, efforts have focused on the effects inner loop control parameters and architectures have on fatigue damage rate. To complete this research, an actively controlled flexible aircraft model and a new state space modeling procedure for crack growth have been utilized. Analysis of the analytical state space model for crack growth revealed the critical mathematical factors, and hence the physical mechanism they represent, that influenced high rates of airframe crack growth. The crack model was then exercised with simple load inputs to uncover and expose key crack growth behavior. To characterize crack growth behavior, both "short-term" laboratory specimen test type inputs and "long-term" operational flight type inputs were considered. Harmonic loading with a single overload revealed typical exponential crack growth behavior until the overload application, after which time the crack growth was retarded for a period of time depending on the overload strength. An optimum overload strength was identified which leads to maximum retardation of crack growth. Harmonic loading with a repeated overload of varying strength and frequency again revealed an optimum overload trait for maximizing growth retardation. The optimum overload strength ratio lies near the range of 2 to 3 with dependency on frequency. Experimental data was found to correlate well with the analytical predictions.

Newman, Brett A.↗
NASA NTRS1992

Error analysis of optical correlators

With the growing interest in using binary phase only filters (BPOF) in optical correlators that are implemented on magnetooptic spatial light modulators, an understanding of the effect of errors in system alignment and optical components is critical in obtaining optimal system performance. We present simulations of optical correlator performance degradation in the presence of eight errors. We break these eight errors into three groups: 1) alignment errors, 2) errors due to a combination of component imperfections and alignment errors, and 3) errors which result solely from non-ideal components. Under the first group, we simulate errors in the distance from the object to the first principle plane of the transform lens, the distance from the second principle plane of the transform lens to the filter plane, and rotational misalignment of the input mask with the filter mask. Next we consider errors which result from a combination of alignment and component imperfections. These include errors in the transform lens, the phase compensation lens, and the inverse Fourier transform lens. Lastly we have the component errors resulting from the choice of spatial light modulator. These include contrast error and phase errors caused by the non-uniform flatness of the masks. The effects of each individual error are discussed, and the result of combining all eight errors under assumptions of reasonable tolerances and system parameters is also presented. Conclusions are drawn as to which tolerances are most critical for optimal system performance.

Ma, Paul W.↗
NASA NTRS2012

Nonlinear Analysis of Bonded Composite Tubular Lap Joints

The present study describes a semi-analytical solution method for predicting the geometrically nonlinear response of a bonded composite tubular single-lap joint subjected to general loading conditions. The transverse shear and normal stresses in the adhesive as well as membrane stress resultants and bending moments in the adherends are determined using this method. The method utilizes the principle of virtual work in conjunction with nonlinear thin-shell theory to model the adherends and a cylindrical shear lag model to represent the kinematics of the thin adhesive layer between the adherends. The kinematic boundary conditions are imposed by employing the Lagrange multiplier method. In the solution procedure, the displacement components for the tubular joint are approximated in terms of non-periodic and periodic B-Spline functions in the longitudinal and circumferential directions, respectively. The approach presented herein represents a rapid-solution alternative to the finite element method. The solution method was validated by comparison against a previously considered tubular single-lap joint. The steep variation of both peeling and shearing stresses near the adhesive edges was successfully captured. The applicability of the present method was also demonstrated by considering tubular bonded lap-joints subjected to pure bending and torsion.

E. Oterkus↗
DOE OSTI2024

Simulating charged defects at database scale

Point defects have a strong influence on the physical properties of materials, often dominating the electronic and optical behavior in semiconductors and insulators. The simulation and analysis of point defects is, therefore, crucial for understanding the growth and operation of materials, especially for optoelectronics applications. In this work, we present a general-purpose Python framework for the analysis of point defects in crystalline materials as well as a generalized workflow for their treatment with high-throughput simulations. The distinguishing feature of our approach is an emphasis on a unique, unit cell, structure-only, definition of point defects which decouples the defect definition, and the specific supercell representation used to simulate the defect. This allows the results of first-principles calculations to be aggregated into a database without extensive provenance information and is a crucial step in building a persistent database of point defects that can grow over time, a key component toward realizing the idea of a “defect genome” that can yield more complex relationships governing the behavior of defects in materials. We demonstrate several examples of the approach for three technologically relevant materials and highlight current pitfalls that must be considered when employing these methodologies as well as their potential solutions.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Hydration-driven stabilization and volume collapse of grain boundaries in Mg2SiO4 forsterite predicted by first-principles simulations

Grain boundaries in mantle minerals are of critical importance to geophysical and geochemical processes of the Earth’s interior. One of the fundamental issues is to understand how the water (H 2 O) component influences the properties of grain boundaries in silicate materials. Here, we report the results of the structure and stability of several tilt grain boundaries in Mg 2 SiO 4 forsterite over the pressure range 0 to 15 GPa using density functional theory-based first-principles simulations. Here, the results suggest greater energetic stability and hydration-driven volume collapse (negative excess volume) at zero pressure for the majority of hydrous grain boundaries relative to the anhydrous (dry) ones. All the hydrous grain boundaries become increasingly favorable at elevated pressures as the calculated hydration enthalpy systematically decreases with increasing pressure. The hydrous components at the interfacial regions are predominantly in the hydroxyl form and, to a lesser extent, in the molecular H 2 O form. Their calculated ratio ranges from 1.6 to 8.7 among the different grain boundary configurations. Our structural analysis also reveals that the hydroxyls are bound to either both Mg and Si or to Mg only. In comparison, the molecular species are bound only to Mg sites. Besides direct oxygen-hydrogen bonding, intermolecular hydrogen bonding becomes important with compression. On the basis of our results, we suggest that local atomic rearrangements caused by dissociative adsorption of water facilitate efficient compaction of the boundary interfaces, which, in turn, results in greater relative stability of hydrous grain boundaries. This means that water prefers to be incorporated within the grain boundaries over the bulk of silicate materials.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗