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Results for “Structural 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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At least 1,549 records · Page 86
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Phonon triggered rhombohedral lattice distortion in vanadium at high pressure

In spite of the simple body-centered-cubic crystal structure, the elements of group V, vanadium, niobium and tantalum, show strong interactions between the electronic properties and lattice dynamics. Further, these interactions can be tuned by external parameters, such as pressure and temperature. We used inelastic x-ray scattering to probe the phonon dispersion of single-crystalline vanadium as a function of pressure to 45 GPa. Our measurements show an anomalous high-pressure behavior of the transverse acoustic mode along the (100) direction and a softening of the elastic modulus C44 that triggers a rhombohedral lattice distortion occurring between 34 and 39 GPa. Lastly, our results provide the missing experimental confirmation of the theoretically predicted shear instability arising from the progressive intra-band nesting of the Fermi surface with increasing pressure, a scenario common to all transition metals of group V.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Capturing Structural Dynamics in Crystalline Silicon Using Chirped Electrons from a Laser Wakefield Accelerator

Recent progress in laser wakefield acceleration has led to the emergence of a new generation of electron and X-ray sources that may have enormous benefits for ultrafast science. These novel sources promise to become indispensable tools for the investigation of structural dynamics on the femtosecond time scale, with spatial resolution on the atomic scale. Here in this paper, we demonstrate the use of laser-wakefield-accelerated electron bunches for time-resolved electron diffraction measurements of the structural dynamics of single-crystal silicon nano-membranes pumped by an ultrafast laser pulse. In our proof-of-concept study, we resolve the silicon lattice dynamics on a picosecond time scale by deflecting the momentum-time correlated electrons in the diffraction peaks with a static magnetic field to obtain the time-dependent diffraction efficiency. Further improvements may lead to femtosecond temporal resolution, with negligible pump-probe jitter being possible with future laser-wakefield-accelerator ultrafast-electron-diffraction schemes.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Refined room-temperature equation of state of Bi up to 260 GPa

At room temperature, bismuth undergoes several structural transitions with increasing pressure before taking on a body-centered cubic (bcc) phase at approximately 8 GPa. The bcc structure is stable to the highest measured pressure and its simplicity, along with its high compressibility and atomic number, makes it an enticing choice as a pressure calibrant. Here, we present three data sets on the compression of bismuth in a diamond anvil cell in a neon pressure medium, up to a maximum pressure of about 260 GPa. The use of a soft pressure medium reduces deviatoric stress when compared to previous work. With an expanded pressure range, a higher point density, and a decreased uniaxial stress component, we are able to provide more reliable equation of state parameters. We also conduct density functional theory electronic-structure calculations that confirm that the bcc phase is energetically favored at high pressure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Evidence of long-range ferromagnetic order and spin frustration effects in the double perovskite La 2 CoMnO 6

We present a comprehensive study on the magnetic structure, dynamics, and phase evolution in the single phase double perovskite La 2 CoMnO 6 . The mixed valence state due to oxygen deficiency is verified by x-ray photoelectron spectroscopy and confirms a double ferromagnetic transition observed in dc magnetization. Neutron diffraction reveals that the magnetic structure is dominated by long-range ferromagnetic ordering, which is further corroborated by a critical exponents analysis of the paramagnetic to ferromagnetic phase transition. An analysis of the magnetization dynamics by means of linear and nonlinear ac magnetic susceptibilities marks the presence of two distinct cluster-glass-like states that emerge at low temperatures. The isothermal entropy change as a function of temperature and magnetic field (H) is exploited to investigate the mechanism of stabilization of the magnetic phases across the H – T phase diagram. In the regime of the phase diagram where thermal energy is sufficiently low, regions of competing interactions due to local disorder become stabilized and display glasslike dynamics. The freezing mechanism of clusters is illustrated using a unique probe of transverse susceptibility that isolates the effects of the local anisotropy of the spin clusters. Here, the results are summarized in a H – T phase diagram of La 2 CoMnO 6 from these data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Pressure-Induced Polymorphic, Optical, and Electronic Transitions of Formamidinium Lead Iodide Perovskite

Formamidinium lead iodide (FAPbI 3 ) perovskite as a superior solar cell material was investigated in two polymorphs at high pressures using in situ synchrotron X-ray diffraction, FTIR spectroscopy, photoluminescence (PL) spectroscopy, electrical conductivity (EC) measurements, and ab initio calculations. We identified two new structures (i.e., Imm2 and Immm) for α-FAPbI 3 but only a structural distortion (in C2/c) for δ-FAPbI 3 upon compression. A pressure-enhanced hydrogen bond plays a prominent role in structural modifications, as corroborated by FTIR spectroscopy. PL measurements and calculations consistently show the structure and pressure dependences of the band gap energies. Lastly, EC measurements reveal drastically different transport properties of α- and δ-FAPbI 3 at low pressures but a common trend to metallic states at high pressures. All of these observations suggest strongly contrasting structural stabilities and pressure-tuned optoelectric properties of the two FAPbI 3 polymorphs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Photoluminescence and electrical characterization of unfilled tetragonal tungsten bronze Ba{sub 4}La{sub 1−x}Eu{sub x}TiNb{sub 9}O{sub 30}

Graphical abstract: PL spectra of the unfilled TTB structure BLTN: Eu{sup 3+}x samples (x = 0.00, 0.25, 0.50, 0.75, and 1.00) excited by 399 nm. The inset is a schematic diagram of the unfilled TTB structure. - Highlights: • Unfilled TTB structure BLTN: Eu{sup 3+}x ceramics have been synthesized. • Photoluminescenct properties of the BLTN: Eu{sup 3+}x ceramics have been first reported. • Bright red emission excited by NUV light has been observed at room temperature. • Obvious variations of dielectric characteristics have been confirmed. • Relaxor-like ferroelectric phase transitions have been detected. - Abstract: Unfilled tetragonal tungsten bronze (TTB) structure Ba{sub 4}LaTiNb{sub 9}O{sub 30} doped by Eu{sup 3+} (BLTN: Eu{sup 3+}x) with different x have been prepared, and their structural, photoluminescence, dielectric, and ferroelectric properties are carefully investigated in this work. Bright red emission, originating from {sup 5}D{sub 0} → {sup 7}F{sub 1} and {sup 5}D{sub 0} → {sup 7}F{sub 2} transitions of Eu{sup 3+} ions, has been observed by naked eyes at room temperature under near ultraviolet (NUV) light excitation. Optimized emission intensity is obtained when x = 1.00 for present unfilled TTB-type BLTN: Eu{sup 3+}x samples. Furthermore, with increasing x, the dielectric and ferroelectric characteristics of the unfilled TTB-type BLTN: Eu{sup 3+}x samples also display remarkable variation. When x ≥ 0.50 relaxor-like ferroelectric phase transitions are detected above room temperature, it is believed that unfilled TTB-type BLTN: Eu{sup 3+}x = 1.00 involving bright photoluminescence and enhanced ferroelectric properties may act as a potentially multifunctional optical-electro material.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Phase transformation path in Aluminum under ramp compression; simulation and experimental study

Abstract We present a framework based on non-equilibrium molecular dynamics (NEMD) to reproduce the phase transformation event of Aluminum under ramp compression loading. The simulated stress-density response, virtual x-ray diffraction patterns, and structure analysis are compared against the previously observed experimental laser-driven ramp compression in-situ x-ray diffraction data. The NEMD simulations show the solid–solid phase transitions are consistent to experimental observations with a close-packed face-centered cubic (fcc) (111), hexagonal close-packed (hcp) structure (002), and body-centered cubic bcc (110) planes remaining parallel. The atomic-level analysis of NEMD simulations identifiy the exact phase transformation pathway happening via Bain transformation while the previous in situ x-ray diffraction data did not provide sufficient information for deducing the exact phase transformation path.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Enhancing the metal–insulator transition in VO 2 heterostructures with graphene interlayers

In this work, studies were conducted on epitaxial VO 2 thin films to assess to the effect of remote epitaxy on the metal–insulator transition (MIT). The epitaxial VO 2 heterostructures were synthesized on both bare Al 2 O 3 (0001) substrates and Al 2 O 3 substrates coated with two monolayer-thick graphene. While both systems exhibit the MIT, the film grown by remote epitaxy on graphene demonstrates improved transport properties. Electrical transport measurements show that the on/off ratio is enhanced by a factor of ~7.5 and the switching temperature window is narrower for VO 2 thin films grown on graphene. By characterizing the heterostructures with a suite of structural, chemical, and spectroscopic tools, we find that the graphene interlayer inhibits oxygen vacancy diffusion from Al 2 O 3 (0001) during the VO 2 growth, resulting in improved electrical behavior at the MIT.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Pressure Induced Liquid-to-Liquid Transition in Zr-based Supercooled Melts and Pressure Quenched Glasses

Through high-energy x-ray diffraction and atomic pair density function analysis we find that Zr-based metallic alloy, heated to the supercooled liquid state under hydrostatic pressure and then quenched to room temperature, exhibits a distinct glassy structure. The PDF indicates that the Zr-Zr distances in this glass are significantly reduced compared to those quenched without pressure. Annealing at the glass transition temperature at ambient pressure reverses structural changes and the initial glassy state is recovered. This result suggests that pressure causes a liquid-to-liquid phase transition in this metallic alloy supercooled melt. Such a pressure induced transition is known for covalent liquids, but has not been observed for metallic liquids. The High Pressure Quenched glasses are stable in ambient conditions after decompression.

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

Large-𝑁 SU(4) Schwinger boson theory for coupled-dimer antiferromagnets

Here, we develop a systematic large-𝑁 expansion based on the Schwinger boson representation of SU(4) coherent states of dimers for the paradigmatic spin-1/2 bilayer square lattice Heisenberg antiferromagnet. This system exhibits a quantum phase transition between a quantum paramagnetic state and a Néel order state, driven by the coupling constant 𝑔 = 𝐽′/𝐽, which is defined as the ratio between the interdimer 𝐽′ and intradimer 𝐽 exchange interactions. We demonstrate that this approach accurately describes static and dynamic properties on both sides of the quantum phase transition. The critical coupling constant 𝑔 𝑐 ≈ 0.42 and the dynamic spin structure factor reproduce quantum Monte Carlo results with high precision. Notably, the 1/𝑁 corrections reveal the longitudinal mode of the magnetically ordered phase along with the overdamping caused by its decay into the two-magnon continuum. The present large-𝑁 SU(4) Schwinger boson theory can be extended to more general cases of quantum paramagnets that undergo a quantum phase transition into magnetically ordered states.

Schwinger boson method↗
DOE OSTI2016

Phase transitions in a two-dimensional antiferromagnetic Potts model on a triangular lattice with next-nearest neighbor interactions

Phase transitions (PTs) and frustrations in two-dimensional structures described by a three-vertex antiferromagnetic Potts model on a triangular lattice are investigated by the Monte Carlo method with regard to nearest and next-nearest neighbors with interaction constants J{sub 1} and J{sub 2}, respectively. PTs in these models are analyzed for the ratio r = J{sub 2}/J{sub 1} of next-nearest to nearest exchange interaction constants in the interval |r| = 0–1.0. On the basis of the analysis of the low-temperature entropy, the density of states function of the system, and the fourth-order Binder cumulants, it is shown that a Potts model with interaction constants J{sub 1} < 0 and J{sub 2} < 0 exhibits a first-order PT in the range of 0 ⩽ r < 0.2, whereas, in the interval 0.2 ⩽ r ⩽ 1.0, frustrations arise in the system. At the same time, for J{sub 1} > 0 and J{sub 2} < 0, frustrations arise in the range 0.5 < |r| < 1.0, while, in the interval 0 ⩽ |r| ⩽ 1/3, the model exhibits a second-order PT.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

A limit to strong shock behavior in the dynamic response of matter at pressure

Solids under high pressures experience a series of regimes, where their microstructure adapts to the applied compression and these key transitions are discussed in this paper. As strain increases, new forces emerge at extreme pressures. A previous study introduced the concept of the weak shock limit (WSL), at which the ambient theoretical shear strength is overcome. Above the WSL, further deformation under strong shock conditions results in electrons occupying higher energy levels as strain increases. As pressure rises further, shock melting occurs in the material and at around three times this melting pressure, the strong shock limit is reached where the driving physics under pressure switches, with electrons forced into higher energy states. This leads to significant reduction in their compressibility due to changes in electronic structure and developing electron degeneracy pressures. A derivation for conditions at this state is presented, which indicates that a dependence of the threshold pressure on the free electron number density defines the limit observed. This correlation suggests that ambient material moduli govern material compression up to nearly 50% strain. These observations show that models should account for different behaviors as dominant physics changes in each regime accessed as shock pressure increases.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Phase Transitions and Magnetocaloric Properties in MnCo 1− x Zr x Ge Compounds

The structural, magnetic, and magnetocaloric properties of MnC o 1 - x Z r x Ge ( 0.01 ≤ x ≤ 0.04 ) have been studied through X-ray diffraction, differential scanning calorimetry, and magnetization measurements. Results indicate that the partial substitution of Zr for Co in MnC o 1 - x Z r x Ge decreases the martensitic transition temperature ( T M ). For x = 0.02, T M was found to coincide with the ferromagnetic transition temperature ( T C ) resulting in a first-order magnetostructural transition (MST). A further increase in zirconium concentration ( x = 0.04) showed a single transition at T C . The MST from the paramagnetic to ferromagnetic state results in magnetic entropy changes ( - Δ S M ) of 7.2 J/kgK for Δ H = 5 T at 274 K for x = 0.02. The corresponding value of the relative cooling power (RCP) was found to be 266 J/kg for Δ H = 5 T. The observed large value of MCE and RCP makes this system a promising material for magnetic cooling applications.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2023

Crystal growth and magnetic structure of ternary silicide Eu Pd 3 Si 2

The hexagonal CaCu 5 –type structure (P6/mmm) is the prototype for more than 100 ternary borides, gallides, and silicides, with general stoichiometry of RTM 3 X 2 (R=lanthanide/alkaline earth; TM=transition metal; X=B, Ga, Si, Ge). Here we report the synthesis, crystal structure, and bulk magnetic properties of polycrystalline and single crystal samples of EuPd 3 Si 2 and its nonmagnetic analog SrPd 3 Si 2 . Both compounds crystallize in the orthorhombic space group symmetry Imma (no. 74, Z = 2, oI12) displaying pseudohexagonal symmetry. Ferromagnetic (FM) order of Eu 2+ at T C1 =78K and a spin-reorientation transition at T C2 =5K appear as distinctive features in bulk magnetization, specific heat, and resistivity/resistance measurements. Neutron powder diffraction measurements on EuPd 3 Si 2 confirm FM order of the Eu 2+ spins below T C1 , with the spins aligned along the a axis below T C2 . Electronic band structure calculations corroborate the crystal structure and the FM state for EuPd 3 Si 2 , with a Pd d–band polarization in the same direction as the Eu 4f polarization, enhancing the observed spin moment.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Polymorphism and phase transitions in Na 2 U 2 O 7 from density functional perturbation theory

Polymorphism and phase transitions in sodium diuranate, Na 2 U 2 O 7 , are investigated with density functional perturbation theory (DFPT). Thermal properties of crystalline α-, β- and γ-Na 2 U 2 O 7 polymorphs are predicted from DFPT phonon calculations, i.e., the first time for the high-temperature γ-Na 2 U 2 O 7 phase (R$\bar{3}$ with combining macron]m symmetry). The standard molar isochoric heat capacities predicted within the quasi-harmonic approximation are C p (298.15K)= 219.4 and 220.9 J K -1 mol -1 mfor P21/a α-Na 2 U 2 O 7 and C2/m β-Na 2 U 2 O 7 , respectively. Gibbs free energy calculations reveal that α-Na 2 U 2 O 7 (P2 1 /a) and β-Na 2 U 2 O 7 (C2/m) are almost energetically degenerate at low temperature, with β-Na 2 U 2 O 7 becoming slightly more stable than α-Na 2 U 2 O 7 as temperature increases. Here these findings are consistent with XRD data showing a mixture of α and β phases after cooling of γ-Na 2 U 2 O 7 to room temperature and the observation of a sluggish α → β phase transition above ca. 600 K. A recently observed α-Na 2 U 2 O 7 structure with P21 symmetry is also shown to be metastable at low temperature. Based on Gibbs free energy, no direct β → γ solid-solid phase transition is predicted at high temperature, although some experiments reported the existence of such phase transition around 1348 K. This, along with recent experiments, suggests the occurrence of a multi-step process consisting of initial β-phase decomposition, followed by recrystallization into γ-phase as temperature increases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗