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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Dynamics of poly[n]catenane melts

Inspired by advances in the chemical synthesis of interlocking polymer architectures, extensive molecular dynamics simulations have been conducted to study the dynamical properties of poly[n]catenanes-polymers composed entirely of interlocking rings-in the melt state. Both the degree of polymerization (number of links) and the number of beads per ring are systematically varied, and the results are compared to linear and ring polymers. Herein, a simple Rouse-like model is presented, and its analytical solution suggests a decomposition of the dynamics into "ring-like" and "linear-like" regimes at short and long times, respectively. In agreement with this picture, multiple sub-diffusive regimes are observed in the monomer mean-squared-displacements even though interchain entanglement is not prevalent in the system. However, the Rouse-type model does not account for the topological effects of the mechanical bonds, which significantly alter the dynamics at intermediate length scales both within the rings and at the chain segment scales. The stress relaxation in the system is extremely rapid and may be conveniently separated into ring-like and linear-like contributions, again in agreement with the Rouse picture. However, the viscosity has a non-monotonic dependence on the ring size for long chains, which disagrees strongly with theoretical predictions. This unexpected observation cannot be explained in terms of chain disentanglement and is inconsistent with other measures of polymer relaxation. Possible mechanisms for this behavior are proposed and implications for materials design are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Shock-induced chemistry and high strain-rate viscoelastic behavior of a phenolic polymer

We use impact experiments and a finite element model (up to 1.2 GPa), and molecular dynamics simulations (up to 60 GPa), to examine the behavior of a phenolic polymer under shock compression, spanning both nonreactive and reactive regimes. In the nonreactive regime, relaxation following compression at strain rates of ∼105 s−1 can be explained by viscoelasticity observed at ordinary laboratory rates (≲1 s−1) by accounting for the temperature dependence of the phenolic β-transition. Reasonable agreement is found between the measured shock Hugoniot up to 1.2 GPa and molecular dynamics simulation for cross-linked structures of comparable density. We also observed a first-order mechanical transition near 0.36 GPa shock stress and estimated a spall strength of 0.102 GPa and Hugoniot elastic limit of 1–2 GPa. The shock stress is found to vary up to 24% among phenolics made with different resin and/or cure processes. Finally, molecular dynamics simulations are used to identify a reactive regime at shock pressures ≳20 GPa that is characterized by chemically driven, rate-dependent relaxation processes, including dehydrogenation and dehydration reactions that promote the formation of a dense, highly cross-linked carbonaceous solid and the release of light volatiles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2003

Vibration Testing of Stirling Power Convertors

The NASA John H. Glenn Research Center (GRC) and the U.S. Department of Energy (DOE) are currently developing a high efficient, long life, free piston Stirling convertor for use as an advanced spacecraft power system for future NASA missions. As part of this development, a Stirling Technology Demonstrator Convertor (TDC), developed by Stirling Technology Company (STC) for DOE, was vibration tested at GRC s Structural Dynamics Laboratory (SDU7735) in November- December 1999. This testing demonstrated that the Stirling TDC is able to withstand the harsh random vibration (20 to 2000 Hertz) seen during a typical spacecraft launch and survive with no structural damage or functional power performance degradation, thereby enabling its usage in future spacecraft power systems. The Stirling Vibration Test Team at NASA GRC and STC personnel conducted tests on a single 55 electric watt TDC. The purpose was to characterize the TDC s structural response to vibration and determine if the TDC could survive the vibration criteria established by the Jet Propulsion Laboratory (JPL) for launch environments. The TDC was operated at full-stroke and full power conditions during the vibration testing. The TDC was tested in two orientations, with the direction of vibration parallel and perpendicular to the TDC s moving components (displacer and piston). The TDC successfully passed a series of sine and random vibration tests. The most severe test was a 12.3 Grms random vibration test (peak vibration level of 0.2 g2/Hz from 50 to 250 Hertz) with test durations of 3 minutes per axis. The random vibration test levels were chosen to simulate, with margin, the maximum anticipated launch vibration conditions. As a result of this very successful vibration testing and successful evaluations in other key technical readiness areas, the Stirling power system is now considered a viable technology for future application for NASA spacecraft missions. Possible usage of the Stirling power system would be to supply on- board electric spacecraft power for future NASA Deep-Space Missions, performing as an attractive alternative to Radioisotope Thermoelectric Generators (RTG). Usage of the Stirling technology is also being considered as the electric power source for future Mars rovers, whose mission profiles may exclude the use of photovoltaic power systems (such as exploring at high Martian latitudes or for missions of lengthy durations). GRC s Thermo-Mechanical Systems Branch (5490) provides Stirling technology expertise under a Space Act Agreement with the DOE. Additional vibration testing, by GRC s Structural Systems Dynamics Branch (7733, is planned to continue to demonstrate the Stirling power system s vibration capability as its technology and flight system designs progress.

Hughes, Bill↗
NASA NTRS1990

An AD100 implementation of a real-time STOVL aircraft propulsion system

A real-time dynamic model of the propulsion system for a Short Take-Off and Vertical Landing (STOVL) aircraft was developed for the AD100 simulation environment. The dynamic model was adapted from a FORTRAN based simulation using the dynamic programming capabilities of the AD100 ADSIM simulation language. The dynamic model includes an aerothermal representation of a turbofan jet engine, actuator and sensor models, and a multivariable control system. The AD100 model was tested for agreement with the FORTRAN model and real-time execution performance. The propulsion system model was also linked to an airframe dynamic model to provide an overall STOVL aircraft simulation for the purposes of integrated flight and propulsion control studies. An evaluation of the AD100 system for use as an aircraft simulation environment is included.

Ouzts, Peter J.↗
NASA NTRS1994

Dynamics and X-ray emission of a galactic superwind interacting with disk and halo gas

There is a general agreement that the conspicuous extranuclear X-ray, optical-line, and radio-contiuum emission of starbursts is associated with powerful galactic superwinds blowing from their centers. However, despite the significant advances in observational studies of superwinds, there is no consensus on the nature of the emitting material and even on the emission mechanisms themselves. This is to a great extent a consequence of a poor understanding of dynamical processes in the starburst superwind regions. To address this issue, we have conducted two-dimensional hydrodynamical simulations of galactic superwinds. While previous similar studies have used a single (disk) component to represent the ISM of the starburst galaxy, we analyze the interaction of the wind with a two-component disk-halo ambient interstellar medium and argue that this two-component representation is crucial for adequate modeling of starbursts. The emphasis of this study is on the geometry and structure of the wind region and the X-ray emission arising in the wind material and the shocked gas in the disk and the halo of the galaxy. The simulation results have shown that a clear-cut bipolar wind can easily develop under a range of very different conditions. On the other hand, a complex 'filamentary' structure associated with the entrained dense disk material is found to arise within the hot bubble blown out by the wind. The flow pattern within the bubble is dominated equally by the central biconic outflow and a system of whirling motions r elated to the origin and development of the 'filaments'. The filament parameters make them a good candidate for optical-emission-line filamentary gas observed in starburst halos. We find that the history of mass and energy deposition in the starburst region of the galaxy is crucial for wind dynamics. A 'mild' early wind, which arises as a result of the cumulative effect of stellar winds from massive stars, produces a bipolar vertical cavity in the disk and halo gas without strongly affecting the gaseous disk, thus creating conditions for virtually free vertical escape of the hot gas at the later, much more violent supernova-dominated phases of the starburst. We calculate the luminosity, mass, and effective temperature of the X-ray emitting gas in the 'soft' (0.1 to 0.7 keV, 0.7 to 2.2 keV, and 0.1 to 2.2 keV) and 'hard' (1.6 to 8.3 keV) energy bands and estimate the contribution of different gaseous components to the X-ray flux in these bands. Analysis of these parameters enables us to make conclusions regarding the nature of the X-ray-emitting material. We have inferred that the bulk of the soft thermal X-ray emission from starbursts arises in the wind-shocked material of the disk and halo gas rather than in the wind material itself. This enables us to predict that the integrated soft X-ray spectra of starbursts need not show an overabundance of heavy elements which are believed to be produced copiously in the centers of starbursts. Unlike soft X-ray emission, the hard component of thermal X-ray emission is found to originate in the wind material ejected from the starburst region. However, the derived ratio of hard-to-soft X-ray luminosities is too small compared to that observed in starbursts. We conclude therefore that the observed hard X-ray emission of starbursts is probably not associated with the thermal emission of hot wind or ambient shocked gas. Typical temperatures of the bulk of the soft X-ray-emitting material in our very different models have been found to agree well with the ones estimated on the basis of the ROSAT data for the soft component of X-ray emission of nearby starbursts. We predict that temperatures of the extranuclear soft X-ray-emitting gas in starburst galaxies with heavy element abundances near solar should be close to T(sub Xs = 2 to 5 x 10(exp 6)K.

Suchkov, Anatoly A.↗
DOE OSTI2025

Dynamical dark energy from lattice quantum gravity

We study the behavior of the vacuum in Euclidean dynamical triangulations (EDT). Algorithmic improvements and better lattice spacing determinations allow us to test the properties of the emergent de Sitter geometries of our simulations to higher precision than previously possible. Although the agreement with de Sitter is good, the improved precision reveals deviations that can be interpreted as nontrivial vacuum dynamics, well described by a cosmological constant that runs with scale. The simulations show that the dominant running is quadratic and that the scale can be identified with the Hubble rate. Several key cross-checks support this picture, including consistent results across multiple lattice spacings and the fact that the null energy condition is not violated. The parameters of the running are fully determined by simulations, enabling predictions when extrapolated to the scales relevant for our Universe. This leads to a model for dark energy that is compatible with current observations, but which predicts deviations from the Standard Model of cosmology at the 𝒪⁡(10 −3 ) level in observables that could be tested with future improvements in precision measurements.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS2003

Understanding of the Dynamics of the Stirling Convertor Advanced by Structural Testing

The NASA Glenn Research Center, the U.S. Department of Energy, and the Stirling Technology Company (STC) are developing a highly efficient, long-life, free-piston Stirling convertor for use as an advanced spacecraft power system for future NASA missions, including deep-space and Mars surface applications. As part of this development, four structural dynamic test programs were recently performed on Stirling Technology Demonstration Convertors (TDC's) that were designed and built by STC under contract to the Department of Energy. This testing was performed in Glenn's Structural Dynamics Laboratory and Microgravity Emissions Laboratory. The first test program, in November and December 1999, demonstrated that the Stirling TDC could withstand the harsh random vibration experienced during a typical spacecraft launch and survive with no structural damage or functional power performance degradation. This was a critical step in enabling the use of Stirling convertors for future spacecraft power systems. The most severe test was a 12.3grms random vibration test, with test durations of 3 min per axis. The random vibration test levels were chosen to simulate, with margin, the maximum anticipated launch vibration conditions. The Microgravity Emissions Laboratory is typically used to measure the dynamics produced by operating space experiments and the resulting impact to the International Space Station's microgravity environment. For the second Stirling dynamic test program, performed in January 2001, the Microgravity Emissions Laboratory was used to characterize the structure-borne disturbances produced by the normal operation of a pair of Stirling convertors. The forces and moments produced by the normal operation of a Stirling system must be recognized and controlled, if necessary, so that other nearby spacecraft components, such as cameras, are not adversely affected. The Stirling convertor pair emitted relatively benign tonal forces at its operational frequency and associated harmonics. Therefore, Stirling power systems will not disturb spacecraft science experiments if minimal appropriate mounting efforts are made. The third test program, performed in February and May 2001, resulted in a modal characterization of a Stirling convertor. Since the deflection of the TDC piston rod, under vibration excitation, was of particular interest, the outer pressure shell was removed to allow access to the rod. Through this testing, the Stirling TDC's natural frequencies and modes were identified. This knowledge advanced our understanding of the successful 1999 vibration test and may be utilized to optimize the output power of future Stirling designs. The fourth test program, in April 2001, was conducted to characterize the structural response of a pair of Stirling convertors, as a function of their mounting interface stiffness. The test results provide guidance for the Stirling power package interface design. Properly designed, the interface may lead to increased structural capability and power performance beyond what was demonstrated in the successful 1999 vibration test. Dynamic testing performed to date at Glenn has shown that the Stirling convertors can withstand liftoff random vibration environments and meet "good neighbor" vibratory emission requirements. Furthermore, the future utilization of the information obtained during the tests will allow the corporation selected to be the Stirling system integrator to optimize their convertor and system interfaces designs. Glenn's Thermo-Mechanical Systems Branch provides Stirling technology expertise under a Space Act Agreement with the Department of Energy. Additional vibration testing by Glenn's Structural Systems Dynamics Branch is planned to continue to demonstrate the Stirling power system's vibration capability as its technology and flight system designs progress.

Hughes, William O.↗
NASA NTRS1974

The broadening of He I lines including ion dynamic corrections, with application to 4471 A

A theory of the broadening of He I lines with forbidden components is developed. The theory takes into account the effects of dynamic ion broadening and is valid at low densities where the forbidden line is reasonably well isolated. Good agreement with experiment and with calculations by Lee (1972) was obtained when the theory was applied at a wavelength of 4471 A. Tables of these data are given and are extended into the line wings beyond the extent of previous tabulations. Reasons for agreement with Lee data are discussed in detail. The density level above which the static ion theory is adequate is defined. A simple numerical profile of allowed lines is also obtained, taking into account dynamic ion effects.

Barnard, A. J.↗
DOE OSTI2020

Nature of Hyperfine Interactions in TbPc 2 Single-Molecule Magnets: Multiconfigurational Ab Initio Study

Lanthanide-based single-ion magnetic molecules can have large magnetic hyperfine interactions as well as large magnetic anisotropy. Recent experimental studies reported tunability of these properties by changes of chemical environments or by application of external stimuli for device applications. In order to provide insight onto the origin and mechanism of such tunability, here we investigate the magnetic hyperfine and nuclear quadrupole interactions for a 159 Tb nucleus in TbPc 2 (Pc = phthalocyanine) single-molecule magnets using multiconfigurational ab initio methods including spin–orbit interaction. Since the electronic ground and first-excited (quasi)doublets are well separated in energy, the microscopic Hamiltonian can be mapped onto an effective Hamiltonian with an electronic pseudospin S = 1/2. From the ab initio calculated parameters, we find that the magnetic hyperfine coupling is dominated by the interaction of the Tb nuclear spin with electronic orbital angular momentum. The asymmetric 4f-like electronic charge distribution leads to a strong nuclear quadrupole interaction with significant transverse terms for the molecule with low symmetry. The ab initio calculated electronic–nuclear spectrum including the magnetic hyperfine and quadrupole interactions is in excellent agreement with the experiment. We further find that the transverse quadrupole interactions significantly influence the avoided level crossings in magnetization dynamics and that the molecular distortions affect mostly the Fermi contact terms as well as the transverse quadrupole interactions. Synopsis Hyperfine interactions for 159 Tb nucleus in TbPc 2 single-molecule magnets are investigated from first-principles using multiconfigurational calculations. Strong nuclear quadrupole and magnetic hyperfine coupling are found, with the latter being dominated by the paramagnetic spin-orbital mechanism. Furthermore, we construct an ab initio pseudospin Hamiltonian and obtain the electronic-nuclear spectrum that is in excellent agreement with experiment. The Zeeman diagram is calculated, and the magnetization dynamics is discussed. The effects of molecular distortions are researched.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2008

Measurement and Prediction of the Thermomechanical Response of Shape Memory Alloy Hybrid Composite Beams

An experimental and numerical investigation into the static and dynamic responses of shape memory alloy hybrid composite (SMAHC) beams is performed to provide quantitative validation of a recently commercialized numerical analysis/design tool for SMAHC structures. The SMAHC beam specimens consist of a composite matrix with embedded pre-strained SMA actuators, which act against the mechanical boundaries of the structure when thermally activated to adaptively stiffen the structure. Numerical results are produced from the numerical model as implemented into the commercial finite element code ABAQUS. A rigorous experimental investigation is undertaken to acquire high fidelity measurements including infrared thermography and projection moire interferometry for full-field temperature and displacement measurements, respectively. High fidelity numerical results are also obtained from the numerical model and include measured parameters, such as geometric imperfection and thermal load. Excellent agreement is achieved between the predicted and measured results of the static and dynamic thermomechanical response, thereby providing quantitative validation of the numerical tool.

Davis, Brian↗
DOE OSTI2020

Coupled nuclear–electronic decay dynamics of O2 inner valence excited states revealed by attosecond XUV wave-mixing spectroscopy

Multiple Rydberg series converging to the $O_2^+$ c $^{4}Σ^{-}_{u}$ state, accessed by 20-25 eV extreme ultraviolet (XUV) light, serve as important model systems for the competition between nuclear dissociation and electronic autoionization. The dynamics of the lowest member of these series, the $3sσ_g $ state around 21 eV, has been challenging to study owing to its ultra-short lifetime (<10 fs). Here, we apply transient wave-mixing spectroscopy with an attosecond XUV pulse to investigate the decay dynamics of this electronic state. Lifetimes of 5.8 ± 0.5 fs and 4.5 ± 0.7 fs at 95% confidence intervals are obtained for v = 0 and v = 1 vibrational levels of the 3s Rydberg state, respectively. A theoretical treatment of predissociation and electronic autoionization finds that these lifetimes are dominated by electronic autoionization. The strong dependence of the electronic autoionization rate on the internuclear distance because of two ionic decay channels that cross the 3s Rydberg state results in the different lifetimes of the two vibrational levels. The calculated lifetimes are highly sensitive to the location of the 3s potential with respect to the decay channels; by slight adjustment of the location, values of 6.2 and 5.0 fs are obtained computationally for the v = 0 and v = 1 levels, respectively, in good agreement with experiment. Overall, an intriguing picture of the coupled nuclear-electronic dynamics is revealed by attosecond XUV wave-mixing spectroscopy, indicating that the decay dynamics are not a simple competition between isolated autoionization and predissociation processes.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Nonadiabatic molecular dynamics simulation of C2H22+ in a strong laser field*

We investigate the alignment dependence of the strong laser dissociation dynamics of molecule C 2 H 2 2 + in the frame of real-time and real-space time-dependent density function theory coupled with nonadiabatic quantum molecular dynamics (TDDFT-MD) simulation. This work is based on a recent experiment study “ultrafast electron diffraction imaging of bond breaking in di-ionized acetylene” [Wolter et al , Science 354 , 308–312 (2016)]. Our simulations are in excellent agreement with the experimental data and the analysis confirms that the alignment dependence of the proton dissociation dynamics comes from the electron response of the driving laser pulse. Our results validate the ability of the TDDFT-MD method to reveal the underlying mechanism of experimentally observed and control molecular dissociation dynamics.

Physics↗
DOE OSTI2022

Monolayer-like lattice dynamics in bulk WSe 2

Understanding the microscopic lattice dynamics is essential for regulating the thermal properties in two-dimensional layered materials. In transition metal dichalcogenides, the layered structures result in different but closely related phonon dispersions between monolayer and bulk. Here, by combining inelastic X-ray scattering and first-principles calculations, the lattice dynamics of tungsten diselenide (WSe 2 ) was investigated comprehensively, and a monolayer-like lattice dynamics in the bulk WSe 2 was revealed. We performed the first temperature-dependent phonon dispersions measurement and obtained the mode Grüneisen parameters of bulk WSe 2 , which are found to be in better agreement with the calculations on the monolayer system than those of the bulk. This observation indicates that lattice dynamics in bulk WSe 2 hold the characteristic of monolayers. The result provides valuable insights into the thermal properties of WSe 2 -based devices.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Failure of molecular dynamics to provide appropriate structures for quantum mechanical description of the aqueous chloride ion charge-transfer-to-solvent ultraviolet spectrum

The lowest band in the charge-transfer-to-solvent ultraviolet absorption spectrum of aqueous chloride ion is studied by experiment and computation. Interestingly, the experiments indicate that at concentrations up to at least 0.25 M, where calculations indicate ion pairing to be significant, there is no notable effect of ionic strength on the spectrum. The experimental spectra are fitted to aid comparison with computations. Classical molecular dynamic simulations are carried out on dilute aqueous Cl - , Na + , and NaCl, producing radial distribution functions in reasonable agreement with experiment and, for NaCl, clear evidence of ion pairing. Clusters are extracted from the simulations for quantum mechanical excited state calculations. Accurate ab initio coupled-cluster benchmark calculations on a small number of representative clusters are carried out and used to identify and validate an efficient protocol based on time-dependent density functional theory. The latter is used to carry out quantum mechanical calculations on thousands of clusters. The resulting computed spectrum is in excellent agreement with experiment for the peak position, with little influence from ion pairing, but is in qualitative disagreement on the width, being only about half as wide. It is concluded that simulation by classical molecular dynamics fails to provide an adequate variety of structures to explain the experimental CTTS spectrum of aqueous Cl - .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Implementing contact angle boundary conditions for second-order Phase-Field models of wall-bounded multiphase flows

In the present work, a general formulation is proposed to implement the contact angle boundary conditions for the second-order Phase-Field models, which is applicable to N-phase (N ≥ 2) moving contact line problems. To remedy the issue of mass change due to the contact angle boundary condition, a source term or Lagrange multiplier is added to the original second-order Phase-Field models, which is determined by the consistent and conservative volume distribution algorithm so that the summation of the order parameters and the consistency of reduction are not influenced. To physically couple the proposed formulation to the hydrodynamics, especially for large-density-ratio problems, the consistent formulation is employed. The reduction-consistent conservative Allen-Cahn models are chosen as examples to illustrate the application of the proposed formulation. The numerical scheme that preserves the consistency and conservation of the proposed formulation is employed to demonstrate its effectiveness. Results produced by the proposed formulation are in good agreement with the exact and/or asymptotic solutions. The proposed method captures complex dynamics of moving contact line problems having large density ratios.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Separation of Linear and Cyclic Siloxanes in Pure Silica Zeolites

We present a computational assessment of pure-silica zeolites for separating linear and cyclic siloxanes. We developed a force field (FF) for pure silica zeolites, when combined with our previously developed FF for siloxanes using standard Lorentz–Berthelot combining rules, shows good agreement with dispersion-corrected density functional theory calculations. We used molecular dynamics simulations to investigate diffusion of siloxanes in pure silica zeolites and identified a pure silica zeolite with the structure code FAU that enables kinetic separation of linear and cyclic siloxanes. FAU allows the diffusion of linear siloxanes (L2–L6) while excluding cyclic siloxanes. D4 siloxane does not diffuse in any of the investigated zeolites, eliminating the potential of pure silica zeolites to achieve equilibrium-based separations of linear and cyclic siloxanes.

adsorption↗
DOE OSTI2024

Solvation Environment and Interface Dynamics of Li 2 B 12 H 12 and Li 2 B 12 F 12 Electrolytes Uncovered by Theory and Operando Optical and FTIR Spectroelectrochemistry

In this work, we evaluated two closo-borate salts (Li 2 B 12 H 12 and Li 2 B 12 F 12 ) in propylene carbonate from theoretical and experimental perspectives to understand how the coordination environment influences their spectroscopic and electrochemical properties. The coordination environments of the closo-borate salts were modeled via density functional theory (DFT) and molecular dynamics (MD). Vibrational spectra calculated from the predicted coordination environments are in agreement with experimentally measured steady-state FTIR data. This theoretical investigation also suggested that Li 2 B 12 F 12 would possess a higher ionic conductivity than Li 2 B 12 H 12 , which was corroborated experimentally. Additionally, an electrochemical cell was designed and fabricated that enabled operando optical and FTIR spectroelectrochemical (OP-IR-SEC) measurements. This allowed for the simultaneous measurement of the relative changes of species at a lithium electrode-liquid electrolyte interface and the visualization of lithium plating at the electrode surface. This technique could provide new chemical insights and potentially link optical changes at the electrode–electrolyte interface to specific chemical species in similar electrochemical systems. The Li 2 B 12 F 12 electrolyte was found to have a higher thermal stability, which may find utility in applications for batteries that are subject to high-temperature conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Melting and density of MgSiO 3 determined by shock compression of bridgmanite to 1254GPa

The essential data for interior and thermal evolution models of the Earth and super-Earths are the density and melting of mantle silicate under extreme conditions. Here, we report an unprecedently high melting temperature of MgSiO 3 at 500 GPa by direct shockwave loading of pre-synthesized dense MgSiO3 (bridgmanite) using the Z Pulsed Power Facility. We also present the first high-precision density data of crystalline MgSiO 3 to 422 GPa and 7200 K and of silicate melt to 1254 GPa. The experimental density measurements support our density functional theory based molecular dynamics calculations, providing benchmarks for theoretical calculations under extreme conditions. The excellent agreement between experiment and theory provides a reliable reference density profile for super-Earth mantles. Furthermore, the observed upper bound of melting temperature, 9430 K at 500 GPa, provides a critical constraint on the accretion energy required to melt the mantle and the prospect of driving a dynamo in massive rocky planets.

58 GEOSCIENCES↗