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Results for “solid-solid phase transition”

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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50 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

The mechanism driving a solid–solid phase transition in a biomacromolecular crystal

A solid-solid phase transition (SSPT) occurs between distinguishable crystalline forms. Because of its importance in application and theory in material science and condensed matter physics, SSPT has been studied most extensively in metallic alloys, inorganic salt or small organic molecular crystals, but much less so in biomacromolecular crystals. In general, the mechanism of SSPT at atomic and molecular levels is not well understood. Here, we describe the ordered molecular rearrangements in biomacromolecular crystals of the adenine riboswitch (riboA) aptamer using real-time serial crystallography and solution atomic force microscopy (AFM). The large, ligand-induced conformational changes drive the initial phase transition from the apo unit cell (AUC) to the trans unit cell 1 (TUC1). During this transition, coaxial stacking of P1 duplexes becomes the dominant packing interface, whereas P2-P2 interactions are almost completely disrupted, resulting in “floating” layers of molecules. The coupling points in TUC1 and their local conformational flexibility allow the molecules to reorganize to achieve the more densely packed and energetically favorable bound unit cell (BUC). Our study thus reveals the interplay between the conformational changes and the crystal phases—the underlying mechanism that drives the phase transition. Using polarized video microscopy (PVM) to monitor the SSPT in small crystals at high ligand concentration, we have identified the time window during which the major conformational changes take place, and simulated the in crystallo kinetics. Together, these results provide the spatiotemporal information necessary for informing time-resolved crystallography (TRX) experiments. Moreover, this study illustrates a practical approach to characterize SSPT in transparent crystals.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Ab Initio Phase Diagram of Tungsten

The phase diagram of tungsten (W) to a pressure (P) of 2500 GPa is investigated using a comprehensive ab initio approach that includes (i) the calculation of the zero temperature (T) free energies (enthalpies) of different solid structures, (ii) the quantum molecular dynamics simulation of the melting curves of different solid structures, (iii) the derivation of the analytic form for the solid-solid phase transition boundary, and (iv) the simulations of the solidification of liquid W into the final solid states on both sides of the solid-solid phase transition boundary, in order to confirm the corresponding analytic form. There are two solid structures confirmed to be present on the phase diagram of W, the ambient body-centered cubic (bcc) and the high-pressure double hexagonal close-packed (dhcp). At T = 0, the bcc-dhcp transition occurs at 1060 GPa, and the transition boundary has a positive slope dT/dP : the bcc-dhcp-liquid triple point is at (P, T) = (1675 GPa, 23680 K).

36 MATERIALS SCIENCE↗
DOE OSTI2022

Between Harmonic Crystal and Glass: Solids with Dimpled Potential-Energy Surfaces Having Multiple Local Energy Minima

Solids with dimpled potential-energy surfaces are ubiquitous in nature and, typically, exhibit structural (elastic or phonon) instabilities. Dimpled potentials are not harmonic; thus, the conventional quasiharmonic approximation at finite temperatures fails to describe anharmonic vibrations in such solids. At sufficiently high temperatures, their crystal structure is stabilized by entropy; in this phase, a diffraction pattern of a periodic crystal is combined with vibrational properties of a phonon glass. As temperature is lowered, the solid undergoes a symmetry-breaking transition and transforms into a lower-symmetry phase with lower lattice entropy. Here, we identify specific features in the potential-energy surface that lead to such polymorphic behavior; we establish reliable estimates for the relative energies and temperatures associated with the anharmonic vibrations and the solid–solid symmetry-breaking phase transitions. We show that computational phonon methods can be applied to address anharmonic vibrations in a polymorphic solid at fixed temperature. To illustrate the ubiquity of this class of materials, we present a range of examples (elemental metals, a shape-memory alloy, and a layered charge-density-wave system); we show that our theoretical predictions compare well with known experimental data.

36 MATERIALS SCIENCE↗
NASA NTRS1972

Solid-solid phase transitions determined by differential scanning calorimetry.

Data are presented to show that tris(hydroxymethyl)acetic acid, monochloropentaerythritol, monofluoropentaerythritol, difluoropentaerythritol, monoaminopentaerythritol, and diaminopentaerythritol exhibit solid-state transitions to a plastic crystalline state. Transitional enthalpies in many of these substances are lower than might be expected by analogy with related structures, suggesting that some configurational contributions to their entropy increments have been inhibited.

Murrill, E.↗
NASA NTRS1984

Morphological stability and fluid dynamics of vapor crystal growth

Research on morphological stability and fluid dynamics of crystal growth is discussed. Interfacial heat and mass transfer research is discussed. The finding of surface roughening is a precursor to a solid-solid phase transition was further quantified. Progress was obtained with the mass spectroscopic characterization of GeSe-Ge I sub 4.

Rosenberger, F. E.↗
NASA NTRS1986

Phase transitions and convection in icy satellites

The effects of solid-solid phase changes on subsolidus convection in the large icy moons of the outer solar system are considered. Phase transitions affect convection via processes that distort the phase change boundary and/or influence buoyancy through thermal expansion. Linear stability analyses are carried out for ice layers with a phase change at the midplane. Two exothermic phase transitions (ice I - ice II, ice VI - ice VIII) and two endothermic transitions (ice I - ice III, ice II - ice V) are considered. For the exothermic cases, the phase change can either impede or enhance whole-layer convection. For the endothermic cases, the phse change always inhibits whole-layer convective overturn and tends to enforce two-layer convection. These results play some constraints on possible models of icy satellite evolution and structure.

Bercovici, D.↗
NASA NTRS1997

Study of the solid-phase thermal decomposition of NTO using Simultaneous Thermogravimetric Modulated Beam Mass Spectrometry (STMBMS)

The solid phase thermal reaction chemistry of NTO between 190 and 250 C is presently being evaluated by utilizing STMBMS, a technique that enables the authors to measure the vapor pressure of NTO and to explore the reaction mechanisms and chemical kinetics associated with the NTO thermal decomposition process. The vapor pressure of NTO is expressed as Log(sub 10) p(torr) = 12.5137 + 6,296.553(1/t(k)) and the Delta-H(sub subl) = 28.71 +/- 0.07 kcal/mol (120.01 +/- 0.29 kJ/mol). The pyrolysis of NTO results in the formation of gaseous products and a condensed-phase residue. The identity of the major gaseous products and their origin from within the NTO molecules are determined based on the results from pyrolysis of NTO, NTO-3-C-13, NTO-1,2- (15)N2 and NTO-(2)H2. Identification of the products show the major gaseous products to be N2, CO2, NO, HNCO, H2O and some N2O, CO, HCN and NH3. The N2 is mostly derived from the N-1 and N-2 positions with some being from the N-4 and N-1 or N-2 positions. The CO2 is derived from both carbons in the NTO molecule in comparable amounts. The residue has an elemental formula of C(2.1)H(.26)N(2.9)O and FTIR analysis suggests that the residue is polyurea- and polycarbamate- like in nature. The temporal behaviors of the rates of formation of the gaseous products indicate that the overall thermal decomposition of NTO in the temperature range evaluated involves four major processes: (1) NTO sublimation; (2) an apparent solid-solid phase transition between 190 and 195 C; (3) a decomposition regime induced by the presence of exogenous H2O at the onset of decomposition; and (4) a decomposition regime that occurs at the onset of decomposition and continues until the depletion of NTO. Decomposition pathways that are consistent with the data are presented.

Minier, L.↗
NASA NTRSDate not supplied

Integrated Design Results for the MSR SRC Mars Ascent Vehicle

The primary mission of the NASA Mars Sample Return (MSR) Campaign is to return samples of the Martian surface to Earth for scientific study. As part of this campaign, NASA is developing a Mars Ascent Vehicle (MAV). This vehicle must survive an approximate two year journey to the Martian surface as a payload aboard a separate lander spacecraft. After residing on the surface for another year, the MAV will carry a payload of samples into orbit. From there, following ejection from the MAV, the samples will rendezvous with an Earth return spacecraft for capture, and ultimately, return to Earth.The design of the MAV represents a number of unique challenges, as no launch vehicle has ever left the surface of a planet other than Earth. Although conceptual designs for a MAV have been in various levels of development since the 1970s, none have achieved the level of fidelity and support that exists in the current MSR-MAV design. Early MSR-MAV concept studies examined multiple methods of propulsion, ultimately deciding that a Two Stage to Orbit (TSTO) solid propulsion vehicle would provide the most capable performance in a Martian environment. Following this key architecture decision, the vehicle design was further matured to a Solid-Solid Guided-Guided (SSGG) architecture for NASA Key Decision Point A (KDP-A). Although the SSGG design was able to meet all mission constraints, concerns were raised regarding limited mass margin on other elements of the MSR campaign at such an early phase. A design challenge was issued to reduce MAV total mass by as much as possible. It was ultimately determined that by moving a number of components of the vehicle second stage to the first stage, the overall vehicle mass could be reduced significantly. The new design featured a much smaller and completely unguided second stage. This paper describes the resultant Solid-Solid Guided-Unguided (SSGU) MAV design concept developed as part of the Systems Requirement Cycle (SRC). This design was developed primarily by NASA Marshall Space Flight Center (MSFC), in association with NASA Jet Propulsion Laboratory (JPL) and NASA Langley Research Center (LaRC). The TSTO vehicle includes one solid rocket motor per stage. As the vehicle second stage is unguided, it features spin-stabilization to maintain vehicle stability during flight. An electromechanically actuated Thrust Vector Control (TVC) and a monopropellant Reaction Control System (RCS) is employed for active guidance on the first stage. The vehicle is designed to deliver up to 0.47kg of Martian samples to a Mars circular orbit of 380km at 27° inclination. Due to the extremely unique design constraints of this mission, and a recent transition to a Risk Class A posture, the MAV team was compelled to devise unconventional solutions to the vehicle design. The detailed design and analysis of these subsystems and the vehicle as a whole are discussed in this paper relative to all of the engineering disciplines involved.

MSR↗
NASA NTRSDate not supplied

Integrated Design Results for the MSR SRC Mars Ascent Vehicle

The primary mission of the NASA Mars Sample Return (MSR) Campaign is to return samples of the Martian surface to Earth for scientific study. As part of this campaign, NASA is developing a Mars Ascent Vehicle (MAV). This vehicle must survive an approximate two-year journey to the Martian surface as a payload aboard a separate lander spacecraft. After residing on the surface for another year, the MAV will carry a payload of samples into orbit. From there, following ejection from the MAV, the samples will rendezvous with an Earth return spacecraft for capture, and ultimately, return to Earth. The design of the MAV represents a number of unique challenges, as no launch vehicle has ever left the surface of a planet other than Earth. Although conceptual designs for a MAV have been in various levels of development since the 1970s, none have achieved the level of fidelity and support that exists in the current MSR-MAV design. Early MSR-MAV concept studies examined multiple methods of propulsion, ultimately deciding that a Two-Stage-to-Orbit (TSTO) solid propulsion vehicle would provide the most capable performance in a Martian environment. Following this key architecture decision, the vehicle design was further matured to a Solid-Solid Guided-Guided (SSGG) architecture for NASA Key Decision Point A (KDP-A). Although the SSGG design was able to meet all mission constraints, concerns were raised regarding limited mass margin on other elements of the MSR campaign at such an early phase. A design challenge was issued to reduce MAV total mass by as much as possible. It was ultimately determined that by moving a number of components of the vehicle second stage to the first stage, the overall vehicle mass could be reduced significantly. The new design features a much smaller and completely unguided second stage. This paper describes the resultant Solid-Solid Guided-Unguided (SSGU) MAV design concept developed as part of the Systems Requirement Cycle (SRC). This design was developed primarily by NASA Marshall Space Flight Center (MSFC), in association with NASA Jet Propulsion Laboratory (JPL) and NASA Langley Research Center (LaRC). The TSTO vehicle includes one solid rocket motor per stage. As the vehicle second stage is unguided, it features spin-stabilization to maintain vehicle stability during flight. An electromechanically actuated Thrust Vector Control (TVC) system and a monopropellant Reaction Control System (RCS) are employed for active guidance on the first stage. The vehicle is designed to deliver up to 0.47kg of Martian samples to a Mars circular orbit of 380km at 27° inclination. Due to the extremely unique design constraints of this mission, and a recent transition to a Risk Class A posture, the MAV team was compelled to devise unconventional solutions to the vehicle design. The detailed design and analysis of these subsystems and the vehicle as a whole are discussed in this paper relative to all of the engineering disciplines involved.

MAV↗
NASA NTRSDate not supplied

MLtool++ package for machine learning and its applications to materials data

We are developing Mltool++ package of software programs for machine learning (ML). Given the MLtool Python code, we create a faster C++ code with the potential for parallelization. We have extracted materials data from the literature. One dataset contains melting temperatures of stoichiometric 1:1 metallic compounds XZ, composed by elements X={Al, Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, W} and Z={Co, Ni, Cu, Rh, Pd, Ag, Ir, Pt, Au}, and another contains solid-solid symmetry-breaking phase transition temperatures. We studied dependences of temperatures on composition, found several correlations, and parametrized them by analytical functions. Mltool++ package is generic and applicable to any tabulated numeric data.

Pierce M. Pettit↗
DOE OSTI2021

Review of Low-Cost Organic and Inorganic Phase Change Materials with Phase Change Temperature between 0°C and 65°C

Phase change materials (PCMs) that undergo a phase transition may be used to provide a nearly isothermal latent heat storage at the phase change temperature. This work reports the energy storage material cost ($/kWh) of various PCMs with phase change between 0-65°C. Four PCM classes are analyzed for their potential use in building systems: 1) inorganic salt hydrates, 2) organic fatty acids, 3) organic fatty alcohols, and 4) organic paraffin waxes. Many salt hydrates have low material costs (0.09 - 2.53 $-kg-1), high latent heat of fusion (100-290 J-g-1), and high densities (1.3-2.6 g-cm-3), leading to favorable volumetric storage density and low energy storage costs, 50-130 kWh-m3 and 0.90-40 $-kWh-1, respectively. Some salts are notably more expensive due to their scarcity or pressures from competing industries such as lithium-based salts. Fatty acids have the lowest energy storage cost in the temperature range 8-17°C at 6.50 – 40 $-kWh-1. Despite favorable latent heat (125 – 250 J-g-1) their low density gives (0.9 g-cm3) gives poor volumetric storage capacity, 32 – 80 kWh-m3. Fatty alcohols generally have high material costs 2.50 – 200 $-kg-1 which leads to high energy storage costs, 40-3000 $/kWh. With latent heat and density similar to fatty acids, fatty alcohols have poor volumetric energy storage, 43 – 55 kWh-m-3.Paraffin waxes containing only a single length carbon chain have a higher energy cost (15 – 500 $-kWh-1) than generic paraffin waxes containing many lengths of carbon chains (7 – 30 $-kWh-1). Pure waxes have a discrete phase change temperature due to their homogeneity. In contrast, a less refined generic wax with several carbon chain lengths is more likely to have a pronounced temperature glide during its phase change. Pure single carbon chain waxes are generally required for applications <45°C as generic paraffin waxes melt between 45-70°C. For many waxes, a solid-solid transition occurs at temperatures below the solid-liquid phase change. For pure paraffins with carbon content ≥22 C atoms, these transitions may appear near the same temperature resembling a temperature glide.The challenges with fatty acids, fatty alcohols, and waxes are low thermal conductivity, low density, some flammability concerns, and compatibility issues with some common engineering materials such as polymers. Challenges with salt hydrates are pronounced supercooling (>5°C), incongruent melting, and corrosiveness. All PCMs may degrade if exposed to ambient conditions and therefore require proper sealing.

Hirschey, Jason↗
DOE OSTI2024

Time resolved X-ray diffraction using the FIDDLE diagnostic at NIF: Preliminary assessment of diffraction precision

The Flexible Imaging Diffraction Diagnostic for Laser Experiments (FIDDLE) is a new diagnostic at the National Ignition Facility (NIF) designed to observe in situ solid-solid phase changes at high pressures using time resolved X-ray diffraction. FIDDLE currently incorporates five Icarus Ultrafast X-ray Imager sensors that take 2 ns snapshots and can be tuned to collect X-rays for tens of ns. The platform utilizes the laser power at NIF for both the laser drive and the generation of 10 keV X-rays for ~10 ns using a Ge backlighter foil. We aim to use FIDDLE to observe diffraction at different times during compression to probe the kinetics of phase changes. Pb undergoes two solid-solid phase transitions during ramp compression: from FCC to HCP and HCP to BCC. Results will be reported on some of the first shots using the FIDDLE diagnostic at NIF on ramp compressed Pb to a peak pressure of ~110 GPa and a single undriven CeO2 calibration shot. A discussion of the uncertainties in the observed diffraction is included.

Vennari, C. E.↗