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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 OSTI2024

Antiferromagnetic V 2 ⁢O 3 based exchange coupling

Vanadium sesquioxide (V 2 ⁢O 3 ) is a strongly correlated electronic material that famously undergoes a triple coupled first-order transition where it transitions from a paramagnetic metal with a rhombohedral structure at high temperature to an antiferromagnetic insulator with a monoclinic structure. While several studies have used one of both electronic and structural transitions to control the properties of a heterostructure, evidence of magnetic coupling has notoriously yet to be found. In this paper, we report on a robust magnetic coupling between the antiferromagnetic (AFM) V 2 ⁢O 3 and ferromagnetic (FM) Permalloy (Py) layers that results in a significant exchange bias and strain-induced coercivity enhancement. We provide a temperature and angle-dependent study of magnetic properties, which clearly indicates exchange bias at the AFM/FM interface that appears at the onset of the metal-insulator transition. The magnitude of the exchange bias is strongest when the field is applied along the [001] V 2 ⁢O 3 crystallographic orientation which corresponds to an AFM spin configuration on the [110] surface. Here, this opens the door to designing and implementing novel functionalities in transition metal oxide-based computing using the connection between magnetism and the metal-insulator transition.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Ultrafast dynamics in the high-symmetry and in the charge density wave phase of 2 H –NbSe 2

Here we investigate carrier and collective mode dynamics in 2H-NbSe 2 using time-resolved optical pump-probe spectroscopy and compare the results with first-principles calculations. Broadband ultrafast reflectivity studies of 2H-NbSe 2 in a wide temperature interval covering the normal, charge density wave (CDW) and superconducting phase were performed. Spectral features observed in the transient reflectivity experiment were associated with specific optical transitions obtained from band structure calculations. Displacive excitation of coherent phonons showed CDW-associated coherent oscillations of the soft phonon mode across the whole spectral range. Temperature evolution of this coherent phonon mode in the low-excitation linear regime shows softening of the mode down to the CDW transition temperature T CDW with subsequent hardening below T CDW . The global fit of the broadband probe data reveals four different relaxation times associated with characteristic electron-electron, electron-phonon, and phonon-phonon relaxation processes. From first-principles calculations of electron-phonon coupling we associate the few picosecond electron-phonon relaxation time $\tau_2$ with a specific group of phonons with frequencies around 20 meV. On the other hand, the anomalously long relaxation time of $\tau_3 \sim$ to 100 ps is associated with anharmonicity-driven phonon-phonon scattering. All relaxation processes result from anomalies near the second order CDW phase transition that are reflected in the temperature dependencies of the characteristic relaxation times and amplitudes of coherent oscillations. At the highest fluences we observe electronic melting of the CDW and disappearance of the mode hardening below T CDW .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Yang-Lee edge singularity triggered entanglement transition

Here we show that a class of $\mathscr{PT}$ symmetric non-Hermitian Hamiltonians realizing the Yang-Lee edge singularity exhibits an entanglement transition in the long-time steady state evolved under the Hamiltonian. Such a transition is induced by a level crossing triggered by the critical point associated with the Yang-Lee singularity and hence is first order in nature. At the transition, the entanglement entropy of the steady state jumps discontinuously from a volume-law to an area-law scaling. We exemplify this mechanism using a one-dimensional transverse field Ising model with additional imaginary fields, as well as the spin-1 Blume-Capel model and the three-state Potts model. We further make a connection to the forced-measurement induced entanglement transition in a Floquet nonunitary circuit subject to continuous measurements followed by post-selections. Our results demonstrate a new mechanism for entanglement transitions in non-Hermitian systems harboring a critical point.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Baryogenesis in a parity solution to the strong CP problem

Abstract Space-time parity can solve the strong CP problem and introduces a spontaneously broken SU(2) R gauge symmetry. We investigate the possibility of baryogenesis from a first-order SU(2) R phase transition similar to electroweak baryogenesis. We consider a model with the minimal Higgs content, for which the strong CP problem is indeed solved without introducing extra symmetry beyond parity. Although the parity symmetry seems to forbid the SU(2) R anomaly of theB−Lsymmetry, the structure of the fermion masses can allow for the SU(2) R sphaleron process to produce non-zeroB−Lasymmetry of Standard Model particles so that the wash out by the SU(2) L sphaleron process is avoided. The setup predicts a new hyper-charged fermion whose mass is correlated with the SU(2) R symmetry breaking scale and hence with the SU(2) R gauge boson mass, and depending on the origin of CP violation, with an electron electric dipole moment. In a setup where CP violation and the first-order phase transition are assisted by a singlet scalar field, the singlet can be searched for at future colliders.

Physics↗
DOE OSTI2021

Magnetoelastic transition and magnetocaloric effect in induction melted Fe 100-x Rh x bulk alloys with x = 50, 51

Magnetoelastic transitions (METs) in bulk in nearly equiatomic Fe-Rh alloys produced by arc melting may show poor reproducibility related to insufficient chemical homogeneity and presence of impurity phases in variable concentrations. To better understand the synthesis conditions that reliably yield bulk FeRh materials with reproducible MET characteristics, Fe 100-x Rh x alloys with x = 50, 50.5 and 51 at. % were prepared by induction melting and thermal annealing under identical conditions. The fabricated samples were cut into several slices, followed by characterization of METs in each of the slices using isothermal and isofield magnetization measurements, differential scanning calorimetry, and direct measurements of the magnetocaloric effect. All of the slices exhibit METs between the AFM and FM states, but the transitions are abrupt with nearly the same change of magnetization, ΔM, when x = 50.5 and 51, whereas for the x = 50 alloy the transition spreads over a wide temperature interval and ΔM may fluctuate by as much as 10 % from one specimen to another. A comparison of the magnetocaloric responses of x = 50 and 51 materials is presented. The clearly different effect of the magnetic field on the transition in both directions leads to significant differences in the reversibility and maximum values of the magnetic field-induced entropy and adiabatic temperature changes, as well as average hysteresis losses. In terms of reproducibility, our results suggest that induction melting is a more appropriate technique to prepare these binary alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Imaging of Electrothermal Filament Formation in a Mott Insulator

Resistive switching—the current- and voltage-induced change of electrical resistance—is at the core of memristive devices, which play an essential role in the emerging field of neuromorphic computing. This study is about resistive switching in a Mott insulator, which undergoes a thermally driven metal-to-insulator transition. Two distinct switching mechanisms are reported for such a system: electric-field-driven resistive switching and electrothermal resistive switching. The latter results from an instability caused by Joule heating. Here, we present the visualization of the reversible resistive switching in a planar V 2 O 3 thin-film device using high-resolution wide-field microscopy in combination with electric transport measurements. We investigate the interaction of the electrothermal instability with the strain-induced spontaneous phase separation in the V 2 O 3 thin film at the Mott transition. The photomicrographs show the formation of a narrow metallic filament with a minimum width ≲500 nm. Although the filament formation and the overall shape of the current-voltage characteristics (IVCs) are typical of an electrothermal breakdown, we also observe atypical effects such as oblique filaments, filament splitting, and hysteretic IVCs with sawtoothlike jumps at high currents in the low-resistance regime. We are able to reproduce the experimental results in a numerical model based on a two-dimensional resistor network. This model demonstrates that resistive switching in this case is indeed electrothermal and that the intrinsic heterogeneity is responsible for the atypical effects. This heterogeneity is strongly influenced by strain, thereby establishing a link between switching dynamics and structural properties.

42 ENGINEERING↗
DOE OSTI2020

Evolution of the structural transition in Mo 1–x W x Te 2

The composition dependence of the structural transition between the monoclinic 1T' and orthorhombic Td phases in the Mo 1–x W x Te 2 Weyl semimetal was investigated by elastic neutron scattering on single crystals up to x ≈ 0.54. First observed in MoTe 2 , the transition from T d to 1T' is accompanied by an intermediate pseudo-orthorhombic phase, T d *. Upon doping with W, the T d * phase vanishes by x ≈ 0.34. Above this concentration, a phase coexistence behavior with both T d and 1T' is observed instead. The interlayer in-plane positioning parameter δ, which relates to the 1T' β angle, decreases with temperature as well as with W substitution, likely due to strong anharmonicity in the interlayer interactions. As a result, the temperature width of the phase coexistence remains almost constant up to x ≈ 0.54, in contrast to the broadening reported under pressure.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Structural changes upon magnetic ordering in magnetocaloric AlFe 2 B 2

With a Curie temperature just above room temperature, AlFe 2 B 2 is a useful magnetocaloric material composed of earth-abundant elements. Here, we employ temperature-dependent high-resolution synchrotron X-ray diffraction to establish with high certainty that the paramagnetic to ferromagnetic transition in AlFe 2 B 2 is of second order, showing no discontinuity in lattice parameters or cell volume. Nevertheless, the lattice parameters undergo anisotropic changes across the transition with distinct differences in the thermal expansion coefficients. While the $a$ and $b$ lattice parameters show a positive thermal expansion, $c$ shows a negative thermal expansion. We link these changes to the respective interatomic distances to determine the contribution of magnetism to the anisotropic structural evolution. The work underpins the possible role of magnetostructural coupling in driving the magnetocaloric effect in AlFe 2 B 2 .

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

High-pressure phase diagram of beryllium from ab initio free-energy calculations

In this report we use first-principles molecular dynamics simulations coupled with the thermodynamic integration method to study the hexagonal close-packed (hcp) to body-centered cubic (bcc) transition and melting of beryllium up to a pressure of 1600 GPa. We derive the melting line by equating solid and liquid Gibbs free energies and represent it by a Simon-Glatzel fit T m = 1564 K [1 + P/(15.6032 GPa)] 0.383 , which is in good agreement with previous two-phase simulations <6000 K. We also derive the hcp-bcc solid-solid phase boundary and show that the quasiharmonic approximation underestimates the stability of the hcp structure, predicting lower transition pressures between hcp and bcc phases. Our results are consistent with the stability regime predicted by the phonon quasiparticle method. We also predict that the hcp-bcc-liquid triple point is located at 164.7 GPa and 4314 K. In addition, we compute the shock Hugoniot curve and show that it is in good agreement with experiments, intersecting our derived melting curve at ~235 GPa and 4900 K. Finally, we make predictions for future ramp compression experiments. Starting with an isentropic compression of the liquid, we predict the path to intersect the melting line at low pressure and temperature, then to continue along the melting line over a large temperature interval of 7000 K as the sample remains in the mixed solid-liquid state before it enters the solid phase.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Critical phenomena of the layered ferrimagnet Mn 3 Si 2 Te 6 following proton irradiation

The critical phenomena and magnetic entropy of the quasi-2D ferrimagnetic crystal, Mn 3 Si 2 Te 6 (MST), is analyzed along the easy axis (H || ab) as a function of proton irradiance. The critical exponents β and γ do not fall into any particular universality class upon proton irradiation. However, for pristine and irradiated samples, the critical exponents lie closer to mean field-like interactions; therefore, long-range interactions are presumed to be sustained in MST. The effective spatial dimensionality reveals that MST remains at d =3 under proton irradiation, whereas spin dimensionality transitions from an initial n =1 to n =2 and n =3 for 1 × 10 15 and 5 × 10 15 H + /cm 2 , indicating XY and Heisenberg interactions, respectively. The spin correlation function reveals an increase in magnetic correlations at 5 × 10 15 H + /cm 2 . Maximum change in magnetic entropy at 3 T is the largest for 5 × 10 15 H + /cm 2 at 2.45 J/kg K, in comparison to 1.60 J/kg K for pristine MST. These results intriguingly align with previous findings on MST where magnetization increased by ~50% at 5 × 10 15 H + /cm 2 , in comparison to its pristine counterpart [Martinez et al., Appl. Phys. Lett. 116, 172404 (2020)]. Magnetic entropy derived from heat capacity analysis shows no large deviations across the proton irradiated samples suggesting that the antiferromagnetic (AFM) coupling between the Mn sites is stable even after proton irradiation. This implies that magnetization is enhanced through a strengthening of the super-exchange interaction between Mn atoms mediated through Te rather than a weakening of the AFM component.

2D materials↗
DOE OSTI2020

Di-Higgs production in the 4b channel and gravitational wave complementarity

We present a complementarity study of gravitational waves and double Higgs production in the 4 b channel, exploring the gauge singlet scalar extension of the SM. This new physics extension serves as a simplified benchmark model that realizes a strongly first-order electroweak phase transition necessary to generate the observed baryon asymmetry in the universe. In calculating the signal-to-noise ratio of the gravitational waves, we incorporate the effect of the recently discovered significant suppression of the gravitational wave signals from sound waves for strong phase transitions, make sure that supercooled phase transitions do complete and adopt a bubble wall velocity that is consistent with a successful electroweak baryogenesis by solving the velocity profiles of the plasma. The high-luminosity LHC sensitivity to the singlet scalar extension of the SM is estimated using a shape-based analysis of the invariant 4 b mass distribution. We find that while the region of parameter space giving detectable gravitational waves is shrunk due to the new gravitational wave simulations, the qualitative complementary role of gravitational waves and collider searches remain unchanged.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Glueballs in a thermal squeezeout model

It has been shown that a first order confinement phase transition can drastically change the relic dark matter abundance in confining dark sectors with only heavy dark quarks. We study the phenomenology of one such model with a Z' portal to Standard Model. We find that dark glueballs are long-lived in this setup and dilute the dark matter abundance after their decay to Standard Model. With this effect, the correct relic abundance is obtained with dark matter masses up to O(10 6 ) TeV. We find that while a part of the parameter space is already ruled out by direct detection and collider searches, there is still a broad space of viable scenarios that can be probed by future experiments.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

The discriminant power of bubble wall velocities: gravitational waves and electroweak baryogenesis

A precise determination of the bubble wall velocity v$_{w}$ is crucial for making accurate predictions of the baryon asymmetry and gravitational wave (GW) signals in models of electroweak baryogenesis (EWBG). Working in the local thermal equilibrium approximation, we exploit entropy conservation to present efficient algorithms for computing v$_{w}$, significantly streamlining the calculation. We then explore the parameter dependencies of v$_{w}$, focusing on two sample models capable of enabling a strong first-order electroweak phase transition: a ℤ$_{2}$-symmetric singlet extension of the SM, and a model for baryogenesis with CP violation in the dark sector. We study correlations among v$_{w}$ and the two common measures of phase transition strength, α$_{n}$ and v$_{n}$/T$_{n}$. Interestingly, we find a relatively model-insensitive relationship between v$_{n}$/T$_{n}$ and α$_{n}$. We also observe an upper bound on α$_{n}$ for the deflagration/hybrid wall profiles naturally compatible with EWBG, the exact value for which varies between models, significantly impacting the strength of the GW signals. In summary, our work provides a framework for exploring the feasibility of EWBG models in light of future GW signals.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Genuine k -partite correlations and entanglement in the ground state of the Dicke model for interacting qubits

Here, in this work, we calculate and study correlations of the Dicke model in the presence of qubit–qubit interaction. Whereas the analysis of correlations among its subsystems is essential for the understanding of corresponding critical phenomena and for performing quantum information tasks, the majority of correlation measures are restricted to bipartitions due to the inherent challenges associated with handling multiple partitions. To circunvent this we employ the calculation of Genuine Multipartite Correlations (GMC) based on the invariance of our model under particle permutation. We then quantify the correlations within each subpart of the system, as well as the percentage contribution of each GMC of order $k$, highlighting the many-body behaviors for different regimes of parameters. Additionally, we show that GMC signal both first- and second-order quantum phase transitions present in the model. Furthermore, as GMC encompasses both classical and quantum correlations, we employ Quantum Fisher Information (QFI) to detect genuine multipartite entanglement. Ultimately, we map the Dicke model with interacting qubits to spin in solids interacting with a quantum field of magnons, thus demonstrating a potential experimental realization of this model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

A Machine Learning Framework for Modeling Ensemble Properties of Atomically Disordered Materials

Atomic disorder can strongly influence material properties such as charge transport, optical response, and catalytic activity. However, efficiently modeling these disorder effects remains challenging for first-principles methods due to the cost of sampling large configurational spaces and computing complex physical quantities. Recent advances of machine learning techniques, particularly graph neural networks (GNNs), has enabled the efficient and accurate predictions of complex material properties, offering promising tools for studying disordered systems. In this work, we present a general machine-learning-assisted computational framework that integrates equivariant GNNs with Monte Carlo simulations to compute the thermodynamic and ensemble-averaged functional properties of disordered materials. Using the surface-termination-disordered MXene monolayer Ti 3 C 2 T 2–x as a representative system, we find that electrical conductivity exhibits an emergent peak near the order–disorder phase transition temperature due to the interplay between electron scattering and doping. In contrast, optical conductivity remains largely insensitive to local atomic disorder and reflects the global surface chemical composition. These results highlight the role of atomic disorder in affecting material properties and demonstrate the potential of our approach for statistically modeling disorder effects in a wide range of materials such as high-entropy alloys and spin liquids.

MXene↗
DOE OSTI2025

Self-Assembly of Anisotropic Particles on Curved Surfaces

The surface curvature of membranes, interfaces, and substrates plays a crucial role in shaping the self-assembly of particles adsorbed on these surfaces. However, little is known about the interplay between particle anisotropy and surface curvature and how they couple to alter the free energy landscape of particle assemblies. Using molecular dynamics simulations, we investigate the effect of prescribed curvatures on a quasi-2D assembly of anisotropic patchy particles. By varying curvature and surface coverage, we uncover a rich geometric phase diagram, with curvature inducing ordered structures entirely absent on planar surfaces. Large spatial domains of ordered structures can contain hidden microdomains of orientational textures imprinted by the surface on the assembly. The dynamical landscape is also reshaped by surface curvature, with a glass-like state emerging at modest densities and high curvature. Changes to the symmetry of the surface curvature are found to result in distinct structures, including phases with mesoscale ordering. In conclusion, our findings show that the coupling between surface curvature and particle geometry opens an unexplored space of morphologies and structures that can be exploited for material design.

Fluids↗