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All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

On coarse projective integration for atomic deposition in amorphous systems

Direct molecular dynamics simulation of atomic deposition under realistic conditions is notoriously challenging because of the wide range of time scales that must be captured. Numerous simulation approaches have been proposed to address the problem, often requiring a compromise between model fidelity, algorithmic complexity, and computational efficiency. Coarse projective integration, an example application of the “equation-free” framework, offers an attractive balance between these constraints. Here, periodically applied, short atomistic simulations are employed to compute time derivatives of slowly evolving coarse variables that are then used to numerically integrate differential equations over relatively large time intervals. A key obstacle to the application of this technique in realistic settings is the “lifting” operation in which a valid atomistic configuration is recreated from knowledge of the coarse variables. Using Ge deposition on amorphous SiO{sub 2} substrates as an example application, we present a scheme for lifting realistic atomistic configurations comprised of collections of Ge islands on amorphous SiO{sub 2} using only a few measures of the island size distribution. The approach is shown to provide accurate initial configurations to restart molecular dynamics simulations at arbitrary points in time, enabling the application of coarse projective integration for this morphologically complex system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

High-Throughput Combinatorial Development of High-Entropy Alloys For Light-Weight Structural Applications

The primary limitation of today’s lightweight structural alloys is that specific yield strengths (SYS) higher than 200MPa x cc/g (typical value for titanium alloys) are extremely difficult to achieve. This holds true especially at a cost lower than 5dollars/kg (typical value for magnesium alloys). Recently, high-entropy alloys (HEA) have shown promising SYS, yet the large composition space of HEA makes screening compositions complex and time-consuming. Over the course of this 2-year project we started from 150 billion compositions and reduced the number of potential low-density (<5g/cc), low-cost (<5dollars/kg) high-entropy alloy (LDHEA) candidates that are single-phase, disordered, solid-solution (SPSS) to a few thousand compositions. This was accomplished by means of machine learning to guide design for SPSS LDHEA based on a combination of recursive partitioning, an extensive, experimental HEA database compiled from 24 literature sources, and 91 calculated parameters serving as phenomenological selection rules. Machine learning shows an accuracy of 82% in identifying which compositions of a separate, smaller, experimental HEA database are SPSS HEA. Calculation of Phase Diagrams (CALPHAD) shows an accuracy of 71-77% for the alloys supported by the CALPHAD database, where 30% of the compiled HEA database is not supported by CALPHAD. In addition to machine learning, and CALPHAD, a third tool was developed to aid design of SPSS LDHEA. Phase diagrams were calculated by constructing the Gibbs-free energy convex hull based on easily accessible enthalpy and entropy terms. Surprisingly, accuracy was 78%. Pursuing these LDHEA candidates by high-throughput experimental methods resulted in SPSS LDHEA composed of transition metals (e.g. Cr, Mn, Fe, Ni, Cu) alloyed with Al, yet the high concentration of Al, necessary to bring the mass density below 5.0g/cc, makes these materials hard and brittle, body-centered-cubic (BCC) alloys. A related, yet multi-phase BCC alloy, based on Al-Cr-Fe-Ni, shows compressive strain >10% and specific compressive yield strength of 229 MPa x cc/g, yet does not show ductility in tensile tests due to cleavage. When replacing Cr in Al-Cr-Fe-based 4- and 5-element LDHEA with Mn, hardness drops 2x. Combined with compression test results, including those on the ternaries Al-Cr-Fe and Al-Mn-Fe suggest that Al-Mn-Fe-based LDHEA are still worth pursuing. These initial results only represent one compressive stress-strain curve per composition without any property optimization. As such, reproducibility needs to be followed by optimization to show their full potential. When including Li, Mg, and Zn, single-phase Li-Mg-Al-Ti-Zn LDHEA has been found with a specific ultimate compressive strength of 289MPa x cc/g. Al-Ti-Mn-Zn showed a specific ultimate compressive strength of 73MPa x cc/g. These initial results after hot isostatic pressing (HIP) of the ball-milled powders represent the lower end of what is possible, since no secondary processing (e.g. extrusion) has been performed to optimize strength and ductility. Compositions for multi-phase (e.g. dual-phase) LDHEA were identified largely by automated searches through CALPHAD databases, while screening for large face-centered-cubic (FCC) volume fractions, followed by experimental verification. This resulted in several new alloys. Li-Mg-Al-Mn-Fe and Mg-Mn-Fe-Co ball-milled powders upon HIP show specific ultimate compressive strengths of 198MPa x cc/g and 45MPa x cc/g, respectively. Several malleable quarternary Al-Zn-based alloys have been found upon arc/induction melting, yet with limited specific compressive yield strength (<75 MPa x cc/g). These initial results are all without any optimization for strength and/or ductility. High-throughput experimentation allowed us to triple the existing experimental HEA database as published in the past 10 years in less than 2 years which happened at a rate 10x higher than previous methods. Furthermore, we showed that high-throughput thin-film combinatorial methods can be used to get insight in isothermal phase diagram slices. Although it is straightforward to map hardness as a function of composition for sputtered, thin-film, compositional gradients by nano-indentation and compare the results to micro-indentation on bulk samples, the simultaneous impact of composition, roughness, film density, and microstructure on hardness requires monitoring all these properties as a function of location on the compositional gradient, including dissecting the impact of these 4 factors on the hardness map. These additional efforts impact throughput significantly. This work shows that a lot of progress has been made over the years in predicting phase formation that aids the discovery of new alloys, yet that a lot of work needs to be done to predict phases more accurately for LDHEA, whether done by CALPHAD or by other means. More importantly, more work needs to be done to predict mechanical properties of novel alloys, like yield strength, and ductility. Furthermore, this work shows that there is a need for the generation of an empirical alloy database covering strategic points in a multi-dimensional composition space to allow for faster and more accurate predictive interpolations to identify the oasis in the dessert more quickly. Finally, this work suggests that it is worth pursuing a ductile alloy with a SYS > 300 MPa x cc/g in a mass density range of 6-7 g/cc, since the chances for a single-phase or majority-phase FCC increase significantly. Today’s lightweight steels are in this density range.

36 MATERIALS SCIENCE↗
DOE OSTI2011

The Effects of Disturbance and Climate on Carbon Storage and the Exchanges of CO 2 Water Vapor and Energy Exchange of Evergreen Coniferous Forests in the Pacific Northwest: Integration of Eddy Flux, Plant and Soil Measurements at a Cluster of Supersites. Final report

This is the final technical report containing a summary of all findings with regard to the following objectives of the project: (1) To quantify and understand the effects of wildfire on carbon storage and the exchanges of energy, CO2, and water vapor in a chronosequence of ponderosa pine (disturbance gradient); (2) To investigate the effects of seasonal and interannual variation in climate on carbon storage and the exchanges of energy, CO2, and water vapor in mature conifer forests in two climate zones: mesic 40-yr old Douglas-fir and semi-arid 60-yr old ponderosa pine (climate gradient); (3) To reduce uncertainty in estimates of CO2 feedbacks to the atmosphere by providing an improved model formulation for existing biosphere-atmosphere models; and (4) To provide high quality data for AmeriFlux and the NACP on micrometeorology, meteorology, and biology of these systems. Objective (1): A study integrating satellite remote sensing, AmeriFlux data, and field surveys in a simulation modeling framework estimated that the pyrogenic carbon emissions, tree mortality, and net carbon exchange associated with four large wildfires that burned ~50,000 hectares in 2002-2003 were equivalent to 2.4% of Oregon statewide anthropogenic carbon emissions over the same two-year period. Most emissions were from the combustion of the forest floor and understory vegetation, and only about 1% of live tree mass was combusted on average. Objective (2): A study of multi-year flux records across a chronosequence of ponderosa pine forests yielded that the net carbon uptake is over three times greater at a mature pine forest compared with young pine. The larger leaf area and wetter and cooler soils of the mature forest mainly caused this effect. A study analyzing seven years of carbon and water dynamics showed that interannual and seasonal variability of net carbon exchange was primarily related to variability in growing season length, which was a linear function of plant-available soil moisture in spring and early summer. A multi-year drought (2001-2003) led to a significant reduction of net ecosystem exchange due to carry-over effects in soil moisture and carbohydrate reserves in plant-tissue. In the same forest, the interannual variability in the rate carbon is lost from the soil and forest floor is considerable and related to the variability in tree growth as much as it is to variability in soil climatic conditions. Objective (3): Flux data from the mature ponderosa pine site support a physical basis for filtering nighttime data with friction velocity above the canopy. An analysis of wind fields and heat transport in the subcanopy at the mesic 40-year old Douglas site yielded that the non-linear structure and behavior of spatial temperature gradients and the flow field require enhanced sensor networks to estimate advective fluxes in the subcanopy of forest to close the surface energy balance in forests. Reliable estimates for flux uncertainties are needed to improve model validation and data assimilation in process-based carbon models, inverse modeling studies and model-data synthesis, where the uncertainties may be as important as the fluxes themselves. An analysis of the time scale dependence of the random and flux sampling error yielded that the additional flux obtained by increasing the perturbation timescale beyond about 10 minutes is dominated by random sampling error, and therefore little confidence can be placed in its value. Artificial correlation between gross ecosystem productivity (GEP) and ecosystem respiration (Re) is a consequence of flux partitioning of eddy covariance flux data when GEP is computed as the difference between NEE and computed daytime Re (e.g. using nighttime Re extrapolated into daytime using soil or air temperatures). Tower-data must be adequately spatially averaged before comparison to gridded model output as the time variability of both is inherently different. The eddy-covariance data collected at the mature ponderosa pine site and the mesic Douglas fir site were used to develop and evaluate a new method to extract the signal of ecosystem respiration directly from daytime net ecosystem exchange. This approach may help reducing uncertainty in carbon budgets by providing direct measurements of ecosystem respiration during daylight conditions by replacing modeled estimates. Objective (4): We submitted our flux and biological and ancillary data to the AmeriFlux web site and to Fluxnet. This includes atmospheric carbon, water, and heat fluxes, soil fluxes, NPP, carbon stocks, LAI, and disturbance history. Fluxnet is updating the original La Thuile files and will include the more recent years of data. They will be using a new approach to compute GPP, following discussions within the network about the need to improve GPP methodology

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Solid State Quantum Refrigeration Superconducting, Absorption and Measurement Based (Final Technical Report)

During this DOE grant, DE-SC0017890, in place for the past six years, all proposed research was carried out and published in peer-reviewed papers, as well as other projects that emerged during the research. In that effort the research team accomplished all proposed research, as well as many closely related research projects discovered and conceived of during the grant. These works included “Efficient Quantum Measurement Engines”, a work published in Physical Review Letters, giving a theory of quantum measurement-based engines, which uses quantum measurement as a resource. These engines are designed to efficiently convert energy from the stochastic quantum measurement process into useful work. Further publications include “Experimental Realization of a Quantum Dot Energy Harvester”, a joint theory and experimental work in collaboration with the group of Charles Smith in Cambridge, UK, as well as long time theoretical collaborators, Rafael Sánchez and Björn Sothmann. This work, featured as an Editor’s Suggestion in Physical Review Letters, realized an earlier theoretical proposal of ours, whereby two resonant tunneling quantum dots are connected to a central electronic cavity that is heated by a hot energy source. We also published “Superconducting Quantum Refrigerator: Breaking and Rejoining Cooper Pairs with Magnetic Field Cycles” a work done in collaboration with experimentalist Francesco Giazotto from ENS Pisa, Italy, which also resulted in a patent. This paper, published in Phys. Rev. Applied, advanced the concept of a cyclic fridge based on the normal/superconducting phase transition together with layered materials separated by tunnel junctions. We also completed the proposed research on a heat transistor, publishing “Thermal transistor and thermometer based on Coulomb-coupled conductors”, carried out as a collaboration between my group and theorists Splettstoesser (Lund U., Sweden), Sothmann (U. Duisburg-Essen, Germany), and Sánchez (U. Autónoma de Madrid, Spain). We carried out an analysis of a quantum coupled to a quantum point contact as a sensitive thermometer and heat transistor. We found the optimal statistical estimator for the temperature and compared it with experiments on the same type of devices. We also investigated autonomous quantum absorption refrigerators using quantum dots to cool by using a very hot thermal reservoir to drive heat between two other reservoirs. In the article “Quantifying the quantum heat contribution from a driven superconducting circuit”, we demonstrated that for a driven superconducting circuit, we showed heat flow provided by a hot source to the qubit can be switched on and off by varying external parameters, the frequency and the intensity of the driving. In the work “Stochastic thermodynamic cycles of a mesoscopic thermoelectric engine”, we reconsidered the autonomous thermoelectric heat engine in terms of underlying cycles. Rather than periodic behavior, the cycles were stochastic in nature. Nevertheless, by undertaking a graph theoretical analysis of the elementary transport processed, great quantitative and qualitative insight could be found. We also considered the quantum measurement process and showed that a quantum version of Maxwell’s demon could be related to the work extraction of a quantum system, closely related to arrow-of-time measures for quantum measurement, as described in our article “Thermodynamics of quantum measurement and Maxwell's demon's arrow of time”. This work was selected in Phys. Rev. A as an Editor’s Suggestion. A recent preprint titled “Cyclic Superconducting Quantum Refrigerators Using Guided Fluxon Propagation” accomplished an important piece of this grant: to propose a new kind of quantum refrigerator using the dynamics of fluxons in a type II superconductor. This invention envisioned a race-track type geometry where fluxons are confined. By applying a gradient of magnetic field together with electric current in a Corbino geometry, the circulating fluxons can actively cool a cold reservoir, realizing a new type of cyclic superconducting refrigerator. We also investigated the possibility of thermal control from different points of view. The application of quantum measurement to the system gives a new kind of control on the system of interest – we have pioneered this approach and shown that measurement can boost the thermal power of quantum engines as described in “Continuous measurement boosted adiabatic quantum thermal machines”. The ability to have heat flows on demand is an outstanding challenge, and we have provided new solutions to this problem in Thermal control across a chain of electronic nanocavities” for a chain of electron cavities using gating voltage control. The control methods using qubit/qubit coupling to create absorption fridges at their most fundamental level have also been developed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Final Scientific/Technical Report: Characterizing the Response of the Cascadia Margin Gas Hydrate Reservoir to Bottom Water Warming Along the Upper Continental Slope

The objective of this project is to understand the response of the WA margin gas hydrate system to contemporary warming of bottom water along the upper continental slope. Through pre-cruise analysis and modeling of archive and recent geophysical and oceanographic data, we (1) inventoried bottom simulating reflectors along the WA margin and defined the upper limit of gas hydrate stability, (2) refined margin-wide estimates of heat flow and geothermal gradients, (3) characterized decadal scale temporal variations of bottom water temperatures at the upper continental slope of the Washington margin, and (4) used numerical simulations to provide quantitative estimates of how the shallow boundary of methane hydrate stability responds to modern environmental change. These pre-cruise results provided the context for a systematic geophysical and geochemical survey of methane seepage along the upper continental slope from 48° to 46°N during a 10-day field program on the R/V Thompson from October 10-19, 2014. This systematic inventory of methane emissions along this climate-sensitive margin corridor and comprehensive sediment and water column sampling program provided data and samples for Phase 3 of this project that focused on determining fluid and methane sources (deep-source vs. shallow; microbial, thermogenic, gas hydrate dissociation) within the sediment, and how they relate to contemporary intermediate water warming. During the 2014 research expedition, we sampled nine seep sites between ~470 and 520 m water depth, within the zone of predicted methane hydrate retreat over the past 40 years. We imaged 22 bubble plumes with heights commonly rising to ~300 meters below sea level with one reaching near the sea surface. We collected 22 gravity cores and 20 CTD/hydrocasts from the 9 seeps and at background locations (no acoustic evidence of seepage) within the depth interval of predicted downslope retreat of the methane hydrate stability zone. Approximately 300 pore water samples were extracted from the gravity cores, and the pore water was analyzed for a comprehensive suite of solutes, gases, and stable isotope ratios. This comprehensive geochemical dataset was used to characterize the fluid and gas source(s) at each of the seep sites surveyed. The primary results of this project are: 1) Bottom simulating reflector-derived heat flow values decrease from 95 mW/m2 10 km east of the deformation front to ~60 mW/m2 60 km landward of the deformation front, with anomalously low values of ~25 mW/m2 on a prominent mid-margin terrace off central Washington. 2) The temperature of the incoming sediment/ocean crust interface at the deformation front ranges between 164-179 oC off central Washington, and the 350 oC isotherm at the top of the subducting ocean crust occurs 95 km landward of the deformation front. Differences between BSR-derived heat flow and modeled conductive heat flow suggest mean upward fluid flow rates of 0.4 cm/yr across the margin, with local regions (e.g. fault zones) exhibiting fluid flow rates up to 3.5 cm/yr. 3) A compilation of 2122 high-resolution CTD, glider, and Argo float temperature profiles spanning the upper continental slope of the Washington margin from the years 1968 to 2013 show a long-term warming trend that ranges from 0.006-0.008 oC/yr. Based on this long-term bottom water warming, we developed a 2-D thermal model to simulate the change in sediment temperature distribution over this period, along with the downslope retreat of the methane hydrate stability field. Over the 43 years of the simulation, the thermal disturbance propagated 30 m into the sediment column, causing the base of the methane hydrate stability field to shoal ~13 m and to move ~1 km downslope. 4) A preliminary analysis of seafloor observations and mid-water column acoustic data to detect bubble plumes was used to characterize the depth distribution of seeps along the Cascadia margin. These results indicate high bubble plume densities along the continental shelf at water depths <180 m and at the upper limit of methane hydrate stability along the Washington margin. 5) The majority of the seeps cored during the 2014 research expedition on the R/V Thompson contained abundant authigenic carbonate indicating that they are locations of long-lived seepage rather than emergent seep systems related to methane hydrate dissociation. Despite the evidence for enhanced methane seepage at the upper limit of methane hydrate stability along the Washington margin, we found no unequivocal evidence for active methane hydrate dissociation as a source of fluid and gas at the seeps surveyed. The pore fluid and bottom water chemistry shows that the seeps are fed by a variety of fluid and methane sources, but that methane hydrate dissociation, if occurring, is not widespread and is only a minor source (below the detection limit of our methods). Collectively, these results provide a significant advance in our understanding of the thermal structure of the Cascadia subduction zone and the fluid and methane sources feeding seeps along the upper continental slope of the Washington-sector of the Cascadia margin. Though we did not find unequivocal evidence for methane hydrate dissociation as a source of water and methane at the upper pressure-temperature limit of methane hydrate stability at present, continued warming of North Pacific Intermediate Water in the future has the potential to impact the methane hydrate reservoir in sediments at greater depths along the slope. Thus, this study provides a strong foundation and the necessary characterization of the background state of seepage at the upper limit of methane hydrate stability for future investigations of this important process.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

Influence of local capillary trapping on containment system effectiveness

Immobilization of CO 2 injected into deep subsurface storage reservoirs is a critical component of risk assessment for geologic CO 2 storage (GCS). Local capillary trapping (LCT) is a recently established mode of immobilization that arises when CO 2 migrates due to buoyancy through heterogeneous storage reservoirs. This project sought to assess the amount and extent of LCT expected in storage formations under a range of injection conditions, and to confirm the persistence of LCT if the seal overlying the reservoir were to lose its integrity. Numerical simulation using commercial reservoir simulation software was conducted to assess the influence of injection. Laboratory experiments, modeling and numerical simulation were conducted to assess the effect of compromised seal integrity. Bench-scale (0.6 m by 0.6 m by 0.03 m) experiments with surrogate fluids provided the first empirical confirmation of the key concepts underlying LCT: accumulation of buoyant nonwetting phase at above residual saturations beneath capillary barriers in a variety of structures, which remains immobile under normal capillary pressure gradients. Immobilization of above-residual saturations is a critical distinction between LCT and the more familiar “residual saturation trapping.” To estimate the possible extent of LCT in a storage reservoir an algorithm was developed to identify all potential local traps, given the spatial distribution of capillary entry pressure in the reservoir. The algorithm assumes that the driving force for CO 2 migration can be represented as a single value of “critical capillary entry pressure” P c,entry crit , such that cells with capillary entry pressure greater/less than P c,entry crit act as barriers/potential traps during CO 2 migration. At intermediate values of P c,entry crit , the barrier regions become more laterally extensive in the reservoir, approaching a percolation threshold while non-barrier regions remain numerous. The maximum possible extent of LCT thus occurs at P c,entry crit near this threshold. Testing predictions of this simple algorithm against full-physics simulations of buoyancy-driven CO 2 migration support the concept of critical capillary entry pressure. However, further research is needed to determine whether a single value of critical capillary entry pressure always applies and how that value can be determined a priori. Simulations of injection into high-resolution (cells 0.3 m on a side) 2D and 3D heterogeneous domains show two characteristic behaviors. At small gravity numbers (vertical flow velocity much less than horizontal flow velocity) the CO 2 fills local traps as well as regions that would act as local barriers if CO 2 were moving only due to buoyancy. When injection ceases, the CO 2 migrates vertically to establish large saturations within local traps and residual saturation elsewhere. At large gravity numbers, the CO 2 invades a smaller portion of the perforated interval. Within this smaller swept zone the local barriers are not invaded, but local traps are filled to large saturation during injection and remain during post-injection gravity-driven migration. The small gravity number behavior is expected in the region within 100 m of a vertical injection well at anticipated rates of injection for commercial GCS. Simulations of leakage scenarios (through-going region of large permeability imposed in overlying seal) indicate that LCT persists (i.e. CO 2 remains held in a large fraction of the local iv traps) and the persistence is independent of injection rate during storage. Simulations of leakage for the limiting case of CO 2 migrating vertically from an areally extensive emplacement in the lower portion of a reservoir showed similar strong persistence of LCT. This research has two broad implications for GCS. The first is that LCT can retain a significant fraction of the CO 2 stored in a reservoir – above and beyond the residual saturation -- if the overlying seal were to fail. Thus frameworks for risk assessment should be extended to account for LCT. The second implication is that compared to pressure driven flow in reservoirs, CO 2 migration and trapping behave in a qualitatively different manner in heterogeneous reservoirs when buoyancy is the dominant driving force for flow. Thus simulations of GCS that neglect capillary heterogeneity will fail to capture important features of the CO 2 plume. While commercial reservoir simulation software can account for fine scale capillary heterogeneity, it has not been designed to work efficiently with such domains, and no simulators can handle fine-scale resolution throughout the reservoir. A possible way to upscale the migration and trapping is to apply an “effective residual saturation” to coarse-scale grids. While the extent of overall immobilization can be correlated in this way, all coarser grids failed to capture the distance traveled by the migrating CO 2 for large gravity number. Thus it remains unclear how best to account for LCT in the routine simulation work-flow that will be needed for large-scale GCS. Alternatives meriting investigation include streamline methods, reduced-physics proxies (e.g. particle tracking), and biased invasion percolation algorithms, which are based on precisely the capillary heterogeneity essential for LCT.

58 GEOSCIENCES↗