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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Synchrotron X-ray diffraction of pyrolusite (MnO 2 ) and rutile (TiO 2 ) during heating to ~1000 °C

To compare thermal expansion behaviors in isomorphic structures with different redox behaviors, we separately heated pyrolusite (Mn 4+ O 2 ) and rutile (Ti 4+ O 2 ) powders from 25 to ~1000 °C at a rate of 0.05 °C/s at ambient pressure and analyzed them using synchrotron X-ray diffraction and Rietveld refinement. The pyrolusite exhibited two reduction-induced phase decompositions. Between 531 and 583 °C, pyrolusite decomposed to bixbyite (Mn 3+ 2 O 3 ), and between 972 and 998 °C, bixbyite decomposed to hausmannite (Mn 2+ Mn 3+ 2 O 4 ). The rutile experienced no phase decompositions or transitions over this same temperature interval. The refined bond lengths and angles for pyrolusite showed that the Mn 4+ coordination octahedron became more distorted near the phase decomposition to bixbyite due to the approach of two coordinating oxygen atoms. The 3d electrons of each Mn 4+ ion in pyrolusite make π bonds with the 2p electrons of the surrounding O 2- ions, whereas the Ti 4+ of rutile has no 3d electrons. Thus, π bonding between octahedral Mn 4+ and the surrounding O 2- anions increases the strength of the Mn–O bonds of pyrolusite relative to the Ti–O bonds of rutile. However, we observed a small decrease in O–O distances in pyrolusite before the decomposition, suggesting that at high temperature, increased π bonding between adjacent O anions precedes the release of O 2 and the reduction of Mn 4+ to Mn 3+ . Analogous behavior was observed for bixbyite before its reductive phase decomposition to hausmannite. In contrast, no anomalous changes in the O–O distances occurred for rutile. Our X-ray diffraction analyses provided accurate thermal expansion coefficients for these materials over a broader temperature range than reported in previous studies. The Mn–O bond lengths in pyrolusite were shorter and stronger than the Ti–O bonds of rutile; for example, at 60 °C, bond distances in pyrolusite refined to 1.8854(6) Å whereas the bond lengths of rutile were 1.9575(4) Å. Accordingly, the axial and volumetric thermal expansion coefficients refined for rutile were greater than those for pyrolusite. Further, the axial coefficients of thermal expansion (CTE) for pyrolusite were 96% (a-axis) and 69% (c-axis) of the corresponding values for rutile, and the volumetric CTE for pyrolusite was 85% of that for rutile.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Carbide Formation in Refractory Mo 15 Nb 20 Re 15 Ta 30 W 20 Alloy under a Combined High-Pressure and High-Temperature Condition

In this work, the formation of carbide with the concertation of carbon at 0.1 at.% in refractory high-entropy alloy (RHEA) Mo 15 Nb 20 Re 15 Ta 30 W 20 was studied under both ambient and high-pressure high-temperature conditions. The x-ray diffraction of dilute carbon (C)-doped RHEA under ambient pressure showed that the phases and lattice constant of RHEA were not influenced by the addition of 0.1 at.% C. In contrast, C-doped RHEA showed unexpected phase formation and transformation under combined high-pressure and high-temperature conditions by resistively employing the heated diamond anvil cell (DAC) technique. The new FCC_L1 2 phase appeared at 6 GPa and 809 °C and preserved the ambient temperature and pressure. High-pressure and high-temperature promoted the formation of carbides Ta 3 C and Nb 3 C, which are stable and may further improve the mechanical performance of the dilute C-doped alloy Mo 15 Nb 20 Re 15 Ta 30 W 20 .

36 MATERIALS SCIENCE↗
DOE OSTI2023

Ultrafast Martensitic Phase Transition Driven by Intense Terahertz Pulses

We report on an ultrafast nonequilibrium phase transition with a strikingly long-lived martensitic anomaly driven by above-threshold single-cycle terahertz pulses with a peak field of more than 1 MV/cm. A nonthermal, terahertz-induced depletion of low-frequency conductivity in Nb 3 Sn indicates increased gap splitting of high-energy 12 bands by removal of their degeneracies, which induces the martensitic phase above their equilibrium transition temperature. In contrast, optical pumping leads to a Γ 12 gap thermal melting. Such light-induced nonequilibrium martensitic phase exhibits a substantially enhanced critical temperature up to ~100 K, i.e., more than twice the equilibrium temperature, and can be stabilized beyond technologically relevant, nanosecond time scales. Together with first-principle simulations, we identify a compelling terahertz tuning mechanism of structural order via Γ 12 phonons to achieve the ultrafast phase transition to a metastable electronic state out of equilibrium at high temperatures far exceeding those for equilibrium states.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Low-Pressure Diffusion Bonding of Vanadium to Commercially Pure Titanium and Ti-6Al-4V

Modern technology increasingly requires components to be made from specific high-performance materials. To support complex multi-metal structures, a variety of techniques are required to join dissimilar metal parts with precise shapes. This study evaluates vacuum diffusion bonding as a method for joining titanium and vanadium, focusing on both pure titanium and the common alloy Ti-6Al-4V. We employ modest pressure provided by a weight and simple surface preparation to simulate the most commercially applicable process. Here, we show that Ti-6Al-4V alloy bonds readily to V, forming a continuous, clearly defined interdiffusion layer with predictable kinetics. Conversely, commercially pure Ti forms a crack-prone bond with V that fails to improve at higher bonding temperatures or longer times. We attribute this failure to the concentration of stress caused by the ß-to-α phase transformation in Ti. The contrasting bonding efficacy between pure Ti and the alloy provides insight into the crystallographic interactions that occur at the interface during bonding and cooling. These results provide surprising insight into a new method for bonding Ti alloys to V and possibly other metals that share the body-centered cubic crystal structure.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Morphological and crystallographic controls in the replacement of calcite and aragonite by cerussite and otavite

Mineral replacement reactions are essential solid-fluid interactions in natural and industrial processes including metasomatism, diagenesis, and metamorphism, and sequestration of metal toxins from polluted water. In this paper, we explore the morphological evolution of aragonite and calcite (polymorphs of CaCO 3 ) during their replacement by cerussite (PbCO 3 , an isomorph of aragonite) and otavite (CdCO 3 , an isomorph of calcite) in acidic aqueous solutions (with initial pH 3 to 4). Observations using scanning electron and synchrotron-based transmission X-ray microscopies reveal the formation of pseudomorphic shells (~5 to 10 µm thick) of cerussite and otavite when Pb 2+ is reacted with either calcite or aragonite and when Cd 2+ is reacted with aragonite. The formation of pore space at the substrate-precipitate interface and within the precipitate is found to be key in promoting chemical exchange between the dissolving phase and the solution. In contrast, minimal reactivity is observed when Cd 2+ is reacted with calcite. These results demonstrate that the lack of substrate-precipitate epitaxy (either because of inconsistent symmetries or due to large lattice constant mismatch) is a critical factor that enables replacement of primary CaCO 3 minerals by Pb- or Cd-bearing secondary minerals while the presence of epitaxial relationships inhibit those reactions. When calcite and aragonite coexist, the replacement of aragonite by cerussite and otavite occurs preferentially over calcite. We postulate that the relative reactivity of calcite and aragonite to Pb 2+ and Cd 2+ can be determined by interplay between morphological and crystallographic properties of CaCO 3 materials as well as solution chemistry. Our results demonstrate that coupled dissolution-precipitation processes of carbonate minerals play an important role in controlling mobility and bioavailability of lead and cadmium in environments where acidic metal-contaminated water interacts with carbonate-rich rocks and soils.

58 GEOSCIENCES↗
DOE OSTI2021

A Catastrophic Charge Density Wave in BaFe 2 Al 9

Charge density waves (CDWs) are modulations of the electron density and the atomic lattice that develop in some crystalline materials at low temperatures. We report an unusual example of a CDW in BaFe 2 Al 9 below 100 K. In contrast to the canonical CDW phase transition, temperature-dependent physical properties of single crystals reveal a first-order phase transition. This is accompanied by a discontinuous change in the size of the crystal lattice. In fact, this large strain has catastrophic consequences for the crystals causing them to physically shatter. Single-crystal X-ray diffraction reveals superlattice peaks in the low-temperature phase signaling the development of a CDW lattice modulation. No similar low-temperature transitions are observed in BaFe 2 Al 9 . Electronic structure calculations provide one hint to the different behavior of these two compounds; the d-orbital states in the Fe compound are not completely filled. Iron compounds are renowned for their magnetism, and partly filled d-states play a key role. Finally, it is therefore surprising that BaFe 2 Al 9 develops a structural modulation at low temperature instead of magnetic order.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Unraveling In-Situ Formation of Surface Nickel Nitride Structures in Plasma-Assisted Catalytic Ammonia Synthesis

We report the in situ formation of Ni nitride for plasma-assisted ammonia synthesis. Both the surface nitrogen concentration and the ammonia formation rate exhibit dependence on the N 2 :H 2 feed ratio. The maximum surface nitrogen concentration occurs at a N 2 :H 2 ratio of 4:1, and the maximum catalytic activity occurs at 2:1. In contrast, the formation of gas phase radicals is less sensitive to feed composition, indicating that Ni nitride is more kinetically relevant to ammonia production than gas-phase radicals. The plasma-induced formation of Ni nitride is therefore proposed to be a critical contributor to the synergistic effects in plasma-assisted catalytic ammonia synthesis. Additionally, Ni nitride alters the surface reaction mechanism of plasma-assisted ammonia synthesis, with the rate-determining-step (RDS) shifting to surface-bound NH 3 formation rather than N 2 activation at temperatures below 373 K. These findings provide mechanistic insight that opens opportunities for optimizing the performance of plasma-assisted catalytic ammonia synthesis

Ammonia↗
DOE OSTI2020

Broken time-reversal symmetry in the topological superconductor UPt 3

Topological properties of materials are of fundamental as well as practical importance. Of particular interest are unconventional superconductors that break time-reversal symmetry, for which the superconducting state is protected topologically and vortices can host Majorana fermions with potential use in quantum computing. However, in striking contrast to the unconventional A phase of superfluid 3 He where chiral symmetry was directly observed, identification of broken time-reversal symmetry of the superconducting order parameter, a key component of chiral symmetry, has presented a challenge in bulk materials. The two leading candidates for bulk chiral superconductors are UPt 3 and Sr 2 RuO 4 , although evidence for broken time-reversal symmetry comes largely from surface-sensitive measurements. A long-sought demonstration of broken time-reversal symmetry in bulk Sr 2 RuO 4 is the observation of edge currents, which has so far not been successful. The situation for UPt 3 is not much better. In this work, we use vortices to probe the superconducting state in ultraclean crystals of UPt 3 . Using small-angle neutron scattering, a strictly bulk probe, we demonstrate that the vortices possess an internal degree of freedom in one of its three superconducting phases, providing direct evidence for bulk broken time-reversal symmetry in this material.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Efficient generation and extreme compression of multidimensional solitary states in molecular gas-filled hollow-core fibers driven by picosecond Yb lasers

We present an in-depth study on the impact of spatiotemporal Raman enhancement in molecular gas-filled hollow-core fibers (HCFs), demonstrating the efficient generation and post-compression of multidimensional solitary states (MDSS). Through different experimental scenarios—employing large-core HCFs filled with molecular gases (N 2 and N 2 O) and driven by high energy, sub-picosecond and picosecond Fourier transform-limited ytterbium laser pulses—this work leverages multimode propagation and enhanced spatiotemporal interactions to achieve significant spectral broadening and asymmetric redshift, contrasting sharply with self-phase modulation. Our findings reveal that, beyond the regime of maximum nonadiabatic molecular alignment, spatiotemporal nonlinear enhancement primarily governs spectral broadening for input pulse durations up to 1 ps. The process shows limited sensitivity to input pulse duration and the two investigated molecular gases (N 2 and N 2 O), with only subtle differences in broadening arising from their distinct Raman spectroscopic properties. Furthermore, post-compression of MDSS was achieved in various cases. Notably, using 7 mJ, 1 ps laser pulses, we generated 22 fs pulses with a 47% energy conversion efficiency of the input pulse energy. These results position MDSS as a powerful platform for generating high-energy, ultrashort pulses with tunable wavelengths, offering a robust solution for applications such as high harmonic generation.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Coherent phonon pairs and rotational symmetry breaking of charge density wave order in the kagome superconductor CsV 3 Sb 5

Here, in this work we perform ultrafast time-resolved reflectivity measurements to study the symmetry breaking in the charge-density wave (CDW) phase of CsV 3 ⁢Sb 5 . By extracting the coherent phonon spectrum in the CDW phase of CsV 3 ⁢Sb 5 , we discover close phonon pairs near 1.3 THz and 3.1 THz, as well as a new mode at 1.84 THz. The 1.3 THz phonon pair and the 1.84 THz mode are observed up to the CDW transition temperature. Combining density-functional theory calculations, we show that these phonon pairs arise from the coexistence of Star of David and inverse Star of David distortions combined with sixfold rotational symmetry breaking. An anisotropy in the magnitude of transient reflectivity change is also revealed at the onset of CDW order. Our results thus indicate broken sixfold rotational symmetry in the charge-density wave state of CsV 3⁢ Sb 5 , along with the absence of nematic fluctuation above 𝑇 CDW . Meanwhile, the measured coherent phonon spectrum in the CDW phase of CsV 3 ⁢Sb 5−𝑥 ⁢Sn 𝑥 with 𝑥 = 0.03–0.04 matches the staggered inverse Star of David with interlayer 𝜋 phase shift. This CDW structure contrasts with undoped CsV3⁢Sb5 and explains the evolution from a phonon pair to a single mode at 1.3 THz by 𝑥 = 0.03–0.04 Sn doping.

Deng, Qinwen [Univ. of Pennsylvania, Philadelphia,↗
DOE OSTI2021

Atomic dynamics of metallic glass melts La 50 Ni 15 Al 35 and Ce 70 Cu 19 Al 11 studied by quasielastic neutron scattering

By employing quasielastic neutron scattering, we studied the atomic-scale relaxation dynamics and transport mechanism of La 50 Ni 15 Al 35 and Ce 70 Cu 19 Al 11 metallic glass melts in the temperature range of > 200K above their liquidus temperatures. The results show that both liquids exhibit stretched exponential relaxation and Arrhenius-type temperature dependence of the effective diffusion coefficient. The La 50 Ni 15 Al 35 melt exhibits an activation energy of 0.545 ± 0.008 eV and a stretching exponent ~0.77 to 0.86 in the studied temperature range; no change of activation energy, as suggested in previous reports, associated with liquid-liquid phase transition was observed. In contrast, the Ce 70 Cu 19 Al 11 melt exhibits larger diffusivity with a much smaller activation energy of 0.201±0.003eV and a smaller stretching exponent ~0.51 to 0.60, suggestive of more heterogeneous dynamics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Quasiparticle coherence in the nematic state of FeSe

We report electronic nematicity is a ubiquitous phenomenon in iron-based superconductors but its origin is still debated. Most models consider either spin or orbital degrees of freedom as the driving force but typically do not take electronic correlations into account. However, mass enhancements, coherent-incoherent crossovers, and the strong orbital differentiation can only be understood using correlations in a Hund's metal framework. Here, we study the influence of nematicity on the quasiparticle coherence in detwinned FeSe using angle-resolved photoemission spectroscopy (ARPES). We compare photoemission spectral weight from d xz and d yz orbitals in the coherent quasiparticle peak and in the incoherent Hubbard band and find an anisotropy between the two orbitals. We interpret our observation in terms of a more coherent d xz orbital compared to the d yz orbital inside the nematic phase. This result is in contrast to earlier predictions of an incoherent d xz orbital and highlights the importance of electronic correlations in the description of nematicity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Deciphering the R Ψ m correlator in search for the chiral magnetic effect in relativistic heavy ion collisions

The chiral magnetic effect (CME) is extensively studied in heavy-ion collisions at the BNL Relativistic Heavy Ion Collider (RHIC) and the Large Hadron Collider (LHC). An azimuthal correlator called R Ψ m was proposed to measure the CME. By observing the same R Ψ 2 and R Ψ 3 (convex) distributions from A Multi-Phase Transport (ampt) model, by contrasting data and model as well as large and small systems and by event shape engineering (ESE), a recent preprint (arXiv:2006.04251v1) from STAR suggests that the R Ψ m observable is sensitive to the CME signal and relatively insensitive to backgrounds, and their Au + Au data are inconsistent with known background contributions. Our ampt results contradict those from a recent preprint by STAR. Our toy model simulations demonstrate that R Ψ 2 is sensitive to both the CME signal and physics backgrounds. Toy model simulations of isobar collisions show similar centrality dependence and magnitudes for the relative R Ψ 2 strengths as well as the relative Δ γ strengths. We conclude that R Ψ 2 and the inclusive Δ γ are essentially the same.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Thermal conductivity of (Ge 2 Sb 2 Te 5 ) 1–x Cx phase change films

Germanium–antimony–telluride has emerged as a nonvolatile phase change memory material due to the large resistivity contrast between amorphous and crystalline states, rapid crystallization, and cyclic endurance. Improving thermal phase stability, however, has necessitated further alloying with optional addition of a quaternary species (e.g., C). In this work, the thermal transport implications of this additional species are investigated using frequency-domain thermoreflectance in combination with structural characterization derived from x-ray diffraction and Raman spectroscopy. Specifically, the room temperature thermal conductivity and heat capacity of (Ge 2 Sb 2 Te 5 ) 1–x C x are reported as a function of carbon concentration (x ≤ 0:12) and anneal temperature (T ≤ 350 °C) with results assessed in reference to the measured phase, structure, and electronic resistivity. Phase stability imparted by the carbon comes with comparatively low thermal penalty as materials exhibiting similar levels of crystallinity have comparable thermal conductivity despite the addition of carbon. The additional thermal stability provided by the carbon does, however, necessitate higher anneal temperatures to achieve similar levels of structural order.

42 ENGINEERING↗
DOE OSTI2022

Anharmonic thermodynamic properties and phase boundary across the postperovskite transition in MgSi O 3

To address the effects of lattice anharmonicity across the perovskite to postperovskite transition in MgSiO 3 , we conduct calculations using the phonon quasiparticle (PHQ) approach. The PHQ is based on abinitio molecular dynamics and, in principle, captures full anharmonicity. Free energies in the thermodynamic limit (N → ∞) are computed using temperature-dependent quasiparticle dispersions within the phonon gas model. Systematic results on anharmonic thermodynamic properties and phase boundary are reported. Both the local density approximation and the generalized gradient approximation calculations are performed to provide confident constraints on these properties. Anharmonic effects are demonstrated by comparing results with those obtained using the quasiharmonic approximation (QHA). The inadequacy of the QHA is indicated by its overestimation of thermal expansivity and thermodynamic Grüneisen parameter and its converged isochoric heat capacity in the high-temperature limit. The PHQ phase boundary has a Clapeyron slope (dP/dT) that increases with temperature. This result contrasts with the nearly zero curvature of the QHA phase boundary. Anharmonicity bends the phase boundary to lower temperatures at high pressures. Implications for the double-crossing of the phase boundary by the mantle geotherm are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2024

A precise measurement of the Z -boson double-differential transverse momentum and rapidity distributions in the full phase space of the decay leptons with the ATLAS experiment at $\sqrt{s}=8$ TeV

This paper presents for the first time a precise measurement of the production properties of the Z boson in the full phase space of the decay leptons. This is in contrast to the many previous precise unfolded measurements per formed in the fiducial phase space of the decay leptons. The measurement is obtained from proton–proton collision data collected by the ATLAS experiment in 2012 at $\sqrt{s}$ = 8 TeV at the LHC and corresponding to an integrated luminosity of 20.2 fb -1 . The results, based on a total of 15.3 million Z boson decays to electron and muon pairs, extend and improve a previous measurement of the full set of angular coefficients describing Z-boson decay. The double-differential cross section distributions in Z-boson transverse momentum pT and rapidity y are measured in the pole region, defined as 80 < m ℓℓ < 100 GeV, over the range |y| < 3.6. The total uncertainty of the normalised cross-section measurements in the peak region of the pT distribution is dominated by statistical uncertainties over the full range and increases as a function of rapidity from 0.5–1.0% for |y| < 2.0 to 2 - 7% at higher rapidities. The results for the rapidity-dependent transverse momentum distributions are compared to state of-the-art QCD predictions, which combine in the best cases approximate N 4 LL resummation with N 3 LO fixed-order per turbative calculations. The differential rapidity distributions integrated over pT are even more precise, with accuracies from 0.2–0.3% for |y| < 2.0 to 0.4–0.9% at higher rapidities, and are compared to fixed-order QCD predictions using the most recent parton distribution functions. The agreement between data and predictions is quite good in most cases.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Z 2 topological order and first-order quantum phase transitions in systems with combinatorial gauge symmetry

We study a generalization of the two-dimensional transverse-field Ising model, combining both ferromagnetic and antiferromagnetic two-body interactions, that hosts exact global and local Z 2 gauge symmetries. Using exact diagonalization and stochastic series expansion quantum Monte Carlo methods, we confirm the existence of the topological phase in line with previous theoretical predictions. Our simulation results show that the transition between the confined topological phase and the deconfined paramagnetic phase is of first order, in contrast to the conventional Z 2 lattice gauge model in which the transition maps onto that of the standard Ising model and is continuous. We further generalize the model by replacing the transverse field on the gauge spins with a ferromagnetic X X interaction while keeping the local gauge symmetry intact. We find that the Z 2 topological phase remains stable, while the paramagnetic phase is replaced by a ferromagnetic phase. The topological-ferromagnetic quantum phase transition is also of first order. For both models, we discuss the low-energy spinon and vison excitations of the topological phase and their avoided level crossings associated with the first-order quantum phase transitions.

2-dimensional systems↗