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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Analyzing the suitability of contemporary 3D-stacked PIM architectures for HPC scientific applications

Scaling off-chip bandwidth is challenging due to fundamental limitations, such as a fixed pin count and plateauing signaling rates. Recently, vendors have turned to 2.5D and 3D stacking to closely integrate system components. Interestingly, these technologies can integrate a logic layer under multiple memory dies, enabling computing capability inside a memory stack. This trend in stacking is making PIM architectures commercially viable. In this work, we investigate the suitability of offloading kernels in scientific applications onto 3D stacked PIM architectures. We evaluate several hardware constraints resulted from the stacked structure. We perform extensive simulation experiments and in-depth analysis to quantify the impact of application locality in TLBs, data caches, and memory stacks. Our results also identify design optimization areas in software and hardware for HPC scientific applications.

Peng, Ivy Bo↗
DOE OSTI2022

The Critical Stack Pressure to Alter Void Generation at Li/Solid-Electrolyte Interfaces during Stripping

The lithium stripping process generates vacancies, which may accumulate as voids and lead to uneven current distribution and dendrite growth in the following plating cycles. A stack pressure is typically required during stripping, but how to optimize the stack pressure is not clear. In this work, extremely lithiophilic Li/Li 2 O and lithiophobic Li/LiF interfaces were used to reveal the combining effect of interface interaction and stack pressure induced lithium creep on the stripping critical current density (CCD). A multiscale simulation scheme with Density Functional Theory (DFT), kinetic Monte Carlo (KMC) simulations, and an analytical model was developed. The analytical model predicted lithiophobic interfaces require a higher stack pressure than lithiophilic interfaces to reach the same CCD. The KMC simulations also showed higher stack pressure is needed at lithiophobic interfaces to accelerate Li vacancy diffusion into the bulk and maintain a flat surface. This stack pressure needs to be high enough to alter the Li forward-and-backward hopping barriers at the interface. This multiscale simulation scheme illustrates the importance to include the chemical-mechanical effects during Li stripping morphology evolution. It can be used to design ideal interlayer coating materials to maintain a flat Li surface during cycling.

25 ENERGY STORAGE↗
DOE OSTI2020

Integrated Mid-Continent Stacked Carbon Storage Hub Project Phase II (Final Summary Report)

The Phase II Integrated Midcontinent Stacked Carbon Storage Hub (IMSCS-HUB) is part of the Carbon Storage Assurance Facility Enterprise (CarbonSAFE) established by the United States Department of Energy (DOE) National Energy Technology Laboratory (NETL). CarbonSAFE is phased to support the development of commercial-scale (50 million metric tonnes [Mt] over a 30-year period) carbon capture, utilization, and storage (CCUS) in the United States. The IMSCS-HUB study area comprises carbon dioxide (CO 2 ) sources in Iowa, Kansas, and Nebraska (the source corridor), and CO 2 sinks in Kansas and Nebraska (the storage corridor), representing the first large-scale project for the Midcontinent region. The stacked storage corridor is characterized by alternating sequences of deep saline formations, oil-bearing reservoirs, shale, and evaporite units that are conducive to vertically stacked CO 2 injection for geologic storage and enhanced oil recovery (EOR). Three sites within the IMSCS-HUB stacked storage corridor were evaluated in Phase II for commercial CCUS feasibility: one in southwest-central Nebraska, Sleepy Hollow Field (SHF), a second in southwestern Nebraska near Madrid (Madrid), and a third in southwestern Kansas, the Patterson Site (composed of the Patterson, Heinitz, Hartland, and Oslo fields). In Phase II, the team assessed the feasibility of storage complexes at the potential storage sites in Nebraska and Kansas to support a commercial-scale storage hub that integrates proven CO 2 capture technology and transport from nearby ethanol sources. Building on lessons learned from the DOE-NETL Regional Carbon Sequestration Partnerships (RCSPs), the Project Team has identified a clear strategy to meet DOE’s 2025 objective of commercial carbon capture and storage (CCS) implementation by developing a CO 2 market and infrastructure that relies on multiple ethanol-based CO 2 sources in the short term and the incorporation of multiple coal-fired power plant CO 2 sources when commercial capture is economically viable. The team also leveraged the updated 45Q tax credit to develop capture and transport infrastructure. Commercial-scale CCUS is feasible at two candidate storage sites studied, the Madrid, Nebraska Site and the Patterson Site in Kearny County, Kansas. The Sleepy Hollow Field in Nebraska was found to be an attractive candidate for stacked storage with CO 2 -EOR (Battelle 2020e). Outreach efforts facilitated engagement from industry, government, and research sectors (Battelle and GPI, 2020) and an outreach plan for future phases of the project was developed to address issues that are of concern in the IMSCS-HUB project area (Battelle, 2020f). All components of a CCUS project were determined to be feasible in the IMSCS-HUB region and Risk Mitigation Plan was developed and includes strategies to mitigate risks associated with each project component (Battelle, 2020j). A roadmap was developed to obtain the required UIC permits for an integrated CCUS project (Battelle, 2020k). The regional storage resource characterization demonstrated significant opportunity for commercial-scale projects in the IMSCS-HUB storage corridor with 577.4 Mt of stacked CO 2 storage capacity and the potential to produce 181.9 MMbbls of oil via EOR across 17 individual storage areas (Battelle and ARI, 2020). The pipeline assessment study found viable pipeline routes that connected 45Q-eligible ethanol plants, coal fired power plants, and other sources in the IMSCS-HUB corridor. The comprehensive results of subsurface characterization, modeling efforts, outreach assessment, and regulatory analysis from were integrated to develop a Detailed Commercial Development Plan for the IMSCS-HUB (Battelle, 2020n). Commercialization efforts will involve obtaining Class VI UIC permits, establishing and finalizing the pipeline route, and evaluating capture projects at participating CO 2 sources. Phases I and II of the IMSCS-HUB CarbonSAFE provide a strong foundation for safely, efficiently, and cost-effectively characterizing and permitting commercial-scale project sites in the region. The plan for implementation of commercial-scale CCUS projects in the IMSCS-HUB is aligned with the objectives of CarbonSAFE Phase III: Site Characterization and CO 2 Capture Assessment.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2022

The feasibility of electron beam slip stacking in EIC Rapid Cycling Synchrotron

Announced in 2020, the Electron Ion Collider will be constructed at Brookhaven National Lab (BNL) by modifying the existing Relativistic Heavy Ion Collider (RHIC) facility. Among the alterations include the installation of an electron storage ring (ESR) and a Rapid Cycling Synchrotron (RCS) in the existing RHIC tunnel. The RCS will accelerate polarized electrons from 400MeV to 5GeV,10GeV and 18 GeV and transfer it to the ESR. The LINAC source produces 7nC per shot meanwhile the RCS requires 28nC per bunch of charge. Currently, it is planned to inject 4 bunches into adjacent RF buckets and then merge them into a single RF bucket using fields from several RF cavities. However, this requires a kicker with an exceptionally fast rise and fall time to inject into adjacent RF bucket without disturbing the existing circulating bunch and this requires harmonic RF kickers. Our study focuses on determining the feasibility of an alternate particle injection method that will utilize slip stacking, a method that accommodates the circulation of multiple beams with different momentum in the same azimuthal space of the beampipe, thus permitting the accumulation of charge from several shots into a single RF bucket. We find the momentum aperture required for slip stacking using current RCS beam parameters exceeds the RCS’s momentum deviation limit,dp/p = 1.5%. We determine the appropriate dimensions the beam must have to enable slip stacking and conduct a literature review of slip stacking schemes in other facilities. The literature review tentatively indicates that slip stacking has not been attempted on electron beams at a major accelerator facility.. The slip stacking approach has the potential to save the cost of the harmonic RF kicker and bunch merging cavities.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

Role of Protein-Water Interface in the Stacking Interactions of Granum Thylakoid Membranes—As Revealed by the Effects of Hofmeister Salts

The thylakoid membranes of vascular plants are differentiated into stacked granum and unstacked stroma regions. The formation of grana is triggered by the macrodomain formation of photosystem II and light-harvesting complex II (PSII-LHCII) and thus their lateral segregation from the photosystem I—light-harvesting complex I (PSI-LHCI) super-complexes and the ATP-synthase; which is then stabilized by stacking interactions of the adjacent PSII-LHCII enriched regions of the thylakoid membranes. The self-assembly and dynamics of this highly organized membrane system and the nature of forces acting between the PSII-LHCII macrodomains are not well understood. By using circular dichroism (CD) spectroscopy, small-angle neutron scattering (SANS) and transmission electron microscopy (TEM), we investigated the effects of Hofmeister salts on the organization of pigment-protein complexes and on the ultrastructure of thylakoid membranes. We found that the kosmotropic agent (NH 4 ) 2 SO 4 and the Hofmeister-neutral NaCl, up to 2 M concentrations, hardly affected the macro-organization of the protein complexes and the membrane ultrastructure. In contrast, chaotropic salts, NaClO 4 , and NaSCN destroyed the mesoscopic structures, the multilamellar organization of the thylakoid membranes and the chiral macrodomains of the protein complexes but without noticeably affecting the short-range, pigment-pigment excitonic interactions. Comparison of the concentration- and time-dependences of SANS, TEM and CD parameters revealed the main steps of the disassembly of grana in the presence of chaotropes. It begins with a rapid diminishment of the long-range periodic order of the grana membranes, apparently due to an increased stacking disorder of the thylakoid membranes, as reflected by SANS experiments. SANS measurements also allowed discrimination between the cationic and anionic effects—in stacking and disorder, respectively. This step is followed by a somewhat slower disorganization of the TEM ultrastructure, due to the gradual loss of stacked membrane pairs. Occurring last is the stepwise decrease and disappearance of the long-range chiral order of the protein complexes, the rate of which was faster in LHCII-deficient membranes. These data are interpreted in terms of a theory, from our laboratory, according to which Hofmeister salts primarily affect the hydrophylic-hydrophobic interactions of proteins, and the stroma-exposed regions of the intrinsic membrane proteins, in particular—pointing to the role of protein-water interface in the stacking interactions of granum thylakoid membranes.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1981

Design and assembly considerations for Redox cells and stacks

Individual redox flow cells are arranged electrically in series and hydraulically in parallel to form a single assembly called a stack. The hardware currently being tested in the laboratory has an active electrode area of either 310 sq cm or 929 sq cm. Four 310 sq cm stacks, each consisting of 39 active cells, were incorporated into a 1.0 kW preprototype system. The physical design of the stack is very critical to the performance and efficiency of the redox storage sytem. This report will discuss the mechanical aspects of the cell and stack design for the current Redox hardware, with regard to sealing the stack internally as well as externally, minimizing shunt currents and minimizing the electrical resistance of the stack.

Stalnaker, D. K.↗
NASA NTRS1984

Electric utility acid fuel cell stack technology advancement

The principal effort under this program was directed at the fuel cell stack technology required to accomplish the initial feasibility demonstrations of increased cell stack operating pressures and temperatures, increased cell active area, incorporation of the ribbed substrate cell configuration at the bove conditions, and the introduction of higher performance electrocatalysts. The program results were successful with the primary accomplishments being: (1) fabrication of 10 sq ft ribbed substrate, cell components including higher performing electrocatalysts; (2) assembly of a 10 sq ft, 30-cell short stack; and (3) initial test of this stack at 120 psia and 405 F. These accomplishments demonstrate the feasibility of fabricating and handling large area cells using materials and processes that are oriented to low cost manufacture. An additional accomplishment under the program was the testing of two 3.7 sq ft short stacks at 12 psia/405 F to 5400 and 4500 hours respectively. These tests demonstrate the durability of the components and the cell stack configuration to a nominal 5000 hours at the higher pressure and temperature condition planned for the next electric utility power plant.

Congdon, J. V.↗
NASA NTRS1992

Results from a Si(Li) gamma ray detector stack for future Mars missions

We present Monte Carlo analysis and experimental data from a novel lithium-drifted silicon detector stack for gamma ray spectroscopy instrumentation in future Mars surface landers and other planetary missions. The Monte Carlo analysis shows full energy photopeaks even in the range of about 100 keV to 2 MeV where, in Si, Compton scattering dominates the absorption processes. Laboratory data is shown for an experimental detector stack of four planar Si(Li) devices, each 5 mm thick with an active area 2 cm in diameter. All the experimental data were collected with maximum temperature of the stack at 175 K. Background reduction is achieved by using the detector of the stack closest to the source in anticoincidence. We present a comparison of experimental data from the stack with the Monte Carlo model for Cs-137 (662 keV). Agreement is shown to be good, with a full energy photopeak clearly seen (FWHM about 10 keV). Experimental stack data is also shown for multiple peaks at 511 keV (Na-22) and 662 keV (Cs-137). The peaks are clearly resolved (FWHM 10 keV), and are compared with the results obtained using a 8 percent resolution, 3 in. x 3 in. NaI(TI) device (FWHM about 50 keV).

Hubbard, G. S.↗
NASA NTRS1943

Exhaust-stack nozzle area and shape for individual cylinder exhaust-gas jet-propulsion system

This report presents the results of an investigation conducted on the effect of exhaust-stack nozzle area, shape, and length on engine power, jet thrust, and gain in net thrust (engine propeller plus jet). Single-cylinder engine data were obtained using three straight stacks 25, 44, and 108 inches in length; an S-shaped stack, a 90 degree bend, a 180 degree bend, and a short straight stack having a closed branch faired into it. Each stack was fitted with nozzles varying in exit area from 0.91 square inch to the unrestricted area of the stack of 4.20 square inches. The engine was generally operated over a range of engine speeds from 1300 to 2100 r.p.m, inlet-manifold pressures from 22 to 30 inches of mercury absolute, and a fuel-air ratio of 0.08. The loss in engine power, the jet thrust, and the gain in net thrust are correlated in terms of several simple parameters. An example is given for determining the optimum nozzle area and the overall net thrust.

Pinkel, Benjamin↗
NASA NTRS2005

Investigation of Ruthenium Dissolution in Advanced Membrane Electrode Assemblies for Direct Methanol Based Fuel Cell Stacks

Dissolution of ruthenium was observed in the 80-cell stack. Duration testing was performed in single cell MEAs to determine the pathway of cell degradation. EDAX analysis on each of the single cell MEAs has shown that the Johnson Matthey commercial catalyst is stable in DMFC operation for 250 hours, no ruthenium dissolution was observed. Changes in the hydrophobicity of the cathode backing papers was minimum. Electrode polarization analysis revealed that the MEA performance loss is attributed to changes in the cathode catalyst layer. Ruthenium migration does not seem to occur during cell operation but can occur when methanol is absent from the anode compartment, the cathode compartment has access to air, and the cells in the stack are electrically connected to a load (Shunt Currents). The open-to-air cathode stack design allowed for: a) The MEAs to have continual access to oxygen; and b) The stack to sustain shunt currents. Ruthenium dissolution in a DMFC stack can be prevented by: a) Developing an internally manifolded stacks that seal reactant compartments when not in operation; b) Bringing the cell voltages to zero quickly when not in operation; and c) Limiting the total number of cells to 25 in an effort to limit shunt currents.

alternative power sources↗
NASA NTRS2011

A Piezoelectric PZT Ceramic Mulitlayer Stack for Energy Harvesting Under Dynamic Forces

Piezoelectric energy harvesting transducers (PEHTs) are commonly used in motion/vibration energy scavenging devices. To date, most researchers have focused on energy harvesting at narrow bandwidths around the mechanical resonance frequency, and most piezoelectric harvesting devices reported in the literature have very low effective piezoelectric coefficient (d(sub eff)) (< 10(exp 4) pC/N). For instance, more than 80% of PEHT related papers are on transverse "31" mode cantilever beam type PEHTs (CBPEHTs) having piezoelectric coefficients of about 100 pC/N. The level of harvested electrical power for CBPEHTs is on the order of microW even at resonance mode. In order to harvest more electrical energy across broader bandwidth, high effective piezoelectric coefficient structures are needed. In this study, we investigate a "33" longitudinal mode, piezoelectric PZT ceramic multilayer stack (PZT-Stack) with high effective piezoelectric coefficient for high-performance PEHTs. The PZT-Stack is composed of 300 layers of 0.1 mm thick PZT plates, with overall dimensions of 32.4 mm X 7.0 mm X 7.0 mm. Experiments were carried out with dynamic forces in a broad bandwidth ranging from 0.5 Hz to 25 kHz. The measured results show that the effective piezoelectric coefficient of the PZT-stack is about 1 X 10(exp 5) pC/N at off-resonance frequencies and 1.39 X 10(exp 6) pC/N at resonance, which is order of magnitude larger than that of traditional PEHTs. The effective piezoelectric coefficients (d(sub eff)) do not change significantly with applied dynamic forces having root mean square (RMS) values ranging from 1 N to 40 N. In resonance mode, 231 mW of electrical power was harvested at 2479 Hz with a dynamic force of 11.6 N(sub rms), and 7.6 mW of electrical power was generated at a frequency of 2114 Hz with 1 N(sub rms) dynamic force. In off-resonance mode, an electrical power of 18.7 mW was obtained at 680 Hz with a 40 N(sub rms) dynamic force. A theoretical model of energy harvesting for the PZT-Stack is established. The modeled results matched well with experimental measurements. This study demonstrated that high effective piezoelectric coefficient structures enable PEHTs to harvest more electrical energy from mechanical vibrations or motions, suggesting an effective design for high-performance low-footprint PEHTs with potential applications in military, aerospace, and portable electronics. In addition, this study provides a route for using piezoelectric multilayer stacks for active or semi-active adaptive control to damp, harvest or transform unwanted dynamic vibrations into useful electrical energy.

Xu, Tian-Bing↗
NASA NTRS2019

Investigation of Stacking Fault and Antiphase Boundary Segregation in Ni-Based Superalloys Using Density Functional Theory

Ni-base superalloys have a long history of use in jet turbine engines, and efforts to improve their performance in that application are ongoing. It is known that the precipitation of the Ni3Al γ' phase within the disordered FCCγ phase strengthens the overall material. However, in the high-temperature environment found inside a turbine engine during operation, creep can cause the γ' phase to transform to different, weaker phases along stacking faults, leading to a deterioration of performance. In the γ' phase one mode of creep deformation is the formation of stacking fault ribbons, which consist of intrinsic stacking faults further shearing into antiphase boundaries (APBs). It is also known that certain alloying additions exhibit segregation to stacking faults. If segregating elements could be identified which segregate to the intrinsic stacking fault, but not to the APB, the inclusion of such elements could lead to improved creep strength in these alloys. To investigate this possibility, a density functional investigation of the segregation of W, Mo and Cr to both a superlattice intrinsic stacking fault (SISF) and an APB was performed. It was found that W, Mo and Cr all exhibit segregation to the SISF. In contrast, for the APB, Cr was either energy-neutral, or segregates, depending on the presence of additional nearby Cr, or on the specific lattice site upon which it was placed, while Mo and W did not segregate. Because W and Mo segregate to the SISF but not to the APB, the inclusion of these elements could provide a degree of protection against creep-related deterioration.

Good, Brian S.↗
NASA NTRSDate not supplied

Dynamical Considerations of Hypothesized Vertically Stacked Meridional Circulation Cells in the Ice Giant Atmospheres

This study examines the dynamical implications of the vertically stacked meridional circulation structure hypothesized for the atmospheres of Uranus and Neptune. The existence of vertically stacked circulation cells was first hypothesized for Jupiter to explain the puzzling observation during Voyager and Galileo missions that Jupiter’s thunderstorms tend to erupt in regions where the atmosphere is expected to have enhanced static stability rather than reduced static stability. Since then, Juno has added a wealth of data, including the deep ammonia distribution, to add further context to this hypothesis. For the Ice Giant planets, a similar hypothesis for vertically stacked circulation was proposed to explain the meridional distribution of methane in the upper troposphere near the 1-bar level, and further hypothesized that Uranus and Neptune may harbor three layers of cells at depth driven by condensations of methane for the top cell, hydrogen sulfide-methane mixture for the middle cell, and ammonia-hydrogen sulfide-methane mixture for the lowest cell. This study examines the dynamical implications of the existence of such vertically stacked cells. Specifically, using the Eulerian Mean framework in the beta-plane, we derive the constraints for the eddy momentum flux, diabatic heating (i.e. latent heat), and eddy heat flux required to balance the vertically stacked circulation. Using these constraints, observable effects will be identified to guide future observations by the upcoming missions to Uranus and Neptune that may test the hypothesized vertically stacked circulation.

Kunio M Sayanagi↗
DOE OSTI2022

Metal stack templates for suppressing secondary grains in sca1n

A metal stack for templating the growth of AlN and ScAlN films is disclosed. The metal stack comprises one, two, or three layers of metal, each of which is compatible with CMOS post-processing. The metal stack provides a template that promotes the growth of highly textured c-axis {002} AlN and ScAlN films. The metal stacks include one or more metal layers with each metal layer having either a hexagonal {002} orientation or a cubic {111} orientation. If the metal stack includes two or more metal layers, the layers can alternate between hexagonal {002} and cubic {111} orientations. The use of ScAlN results in a higher piezoelectric constant compared to that of AlN for ScAlN alloys up to approximately 44% Sc. The disclosed metal stacks resulted in ScAlN films having XRD FWHM values of less than approximately 1.1° while significantly reducing the formation of secondary grains in the ScAlN films.

Esteves, Giovanni↗
DOE OSTI2015

Revealing the preferred interlayer orientations and stackings of two-dimensional bilayer gallium selenide crystals

Characterizing and controlling the interlayer orientations and stacking order of bilayer two-dimensional (2D) crystals and van der Waals (vdW) heterostructure is crucial to optimize their electrical and optoelectronic properties. The four polymorphs of layered gallium selenide (GaSe) that result from different layer stacking provide an ideal platform to study the stacking configurations in bilayer 2D crystals. Here, through a controllable vapor-phase deposition method we selectively grow bilayer GaSe crystals and investigate their two preferred 0° or 60° interlayer rotations. The commensurate stacking configurations (AA' and AB-stacking) in as-grown 2D bilayer GaSe crystals are clearly observed at the atomic scale and the Ga-terminated edge structure are identified for the first time by using atomic-resolution scanning transmission electron microscopy (STEM). Theoretical analysis of the interlayer coupling energetics vs. interlayer rotation angle reveals that the experimentally-observed orientations are energetically preferred among the bilayer GaSe crystal polytypes. Here, the combined experimental and theoretical characterization of the GaSe bilayers afforded by these growth studies provide a pathway to reveal the atomistic relationships in interlayer orientations responsible for the electronic and optical properties of bilayer 2D crystals and vdW heterostructures.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Stacking Fault Energy Based Alloy Screening for Hydrogen Compatibility

The selection of austenitic stainless steels for hydrogen service is challenging since there are few intrinsic metrics that relate alloy composition to hydrogen degradation. One such metric, explored here, is intrinsic stacking fault energy. Stacking fault energy has an influence on the character and structure of dislocations and on the formation of secondary crystalline phases created during mechanical deformation in austenitic alloys. In this work, a data-driven model for the intrinsic stacking fault energy of common austenitic stainless steel alloys is applied to compare the relative degradation of tensile performance in the presence of hydrogen. A transition in the tensile reduction of area of both 300-series and manganese stabilized stainless steels is observed at a calculated stacking fault energy of approximately 43 mJ m -2 , below which pronounced hydrogen degradation on tensile ductility is observed. The model is also applied to suggest alloying strategies for low nickel austenitic stainless steels for hydrogen service. Lastly, through this investigation, we find that calculated intrinsic stacking fault energy is a high-throughput screening metric that enables the ranking of the performance of a diverse range of austenitic stainless steel compositions, as well as the identification of new alloys, with regard to hydrogen compatibility.

08 HYDROGEN↗
DOE OSTI2019

Local lattice distortion mediated formation of stacking faults in Mg alloys

Long periodic stacking ordered phases (LPSOs), consisting of various configurations of stacking faults, play an important role in developing ultrastrong Mg alloys with moderate ductility. However, their formation mechanisms are far from clear as no apparent defects are introduced during their formation as it is commonly believed that stacking faults are induced by defects. Here, we present the atomic and electronic basis for lattice-distortion-mediated formation of stacking faults, i.e., localized face-centredcubic (FCC) structures, within a Mg-Zn-Y alloy with a hexagonal close-packed (HCP) structure. The atomic motion trajectories from ab-initio molecular dynamic simulations show that the Mg atoms occupying the nearest neighbour positions of Zn and Y solute atoms undergo a local HCP-to-FCC transition. It is revealed that a local lattice distortion caused by the solute atoms enables the Mg atoms to move and rearrange into a local FCC configuration, which is validated by high resolution scanning transmission microscopy and in-situ synchrotron X-ray diffraction. Our simulations provide profound insight into the formation mechanism of stacking faults in HCP Mg and their physical nature of phase transformations. This is not only critically important because conventional defects, such as dislocations and vacancies, are important to deformation for Mg and its alloys, but also because they serve as a potential new approach to the design of advanced Mg alloys when defects could be used to facilitate

36 MATERIALS SCIENCE↗
DOE OSTI2016

Ab initio study of point defects near stacking faults in 3C-SiC

Interactions between point defects and stacking faults in 3C-SiC are studied using an ab initio method based on density functional theory. The results show that the discontinuity of the stacking sequence considerably affects the configurations and behavior of intrinsic defects, especially in the case of silicon interstitials. The existence of an intrinsic stacking fault (missing a C-Si bilayer) shortens the distance between the tetrahedral-center site and its second-nearest-neighboring silicon layer, making the tetrahedral silicon interstitial unstable. Instead of a tetrahedral configuration with four C neighbors, a pyramid-like interstitial structure with a defect state within the band gap becomes a stable configuration. In addition, orientation rotation occurs in the split interstitials that has diverse effects on the energy landscape of silicon and carbon split interstitials in the stacking fault region. Moreover, our analyses of ionic relaxation and electronic structure of vacancies show that the built-in strain field, owing to the existence of the stacking fault, makes the local environment around vacancies more complex than that in the bulk.

36 MATERIALS SCIENCE↗