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DOE OSTI2018

Spectroscopic properties and martensitic phase transition of Y 4 Al 2 O 9 :Ce single crystals under high pressure

High pressure studies of monoclinic yttrium aluminum oxide single crystals (Y 4 Al 2 O 9 -YAM) doped with Ce 3+ ions grown by micro-pulling-down method are reported. Here, the results of absorption measurements in the mid-infrared prove the existence of four different sites in which Ce 3+ ions substitute Y ions, in accordance with the crystallographic structure of YAM. The lowest 5d level of Ce 3+ is located very close to the bottom of the conduction band for two of four Ce 3+ related centers at ambient pressure, which results in strong temperature quenching of their luminescence. Two other Ce 3+ centers do not emit at ambient pressure since their 5d levels are resonant with the conduction band. Application of high pressure above 11 GPa restores their luminescence. Consequences of such energy structure of various Ce 3+ sites in YAM for the Dorenbos theory are discussed. The bandgap energy of YAM is found to be 5.93 eV, which is the smallest out of the three yttrium aluminum oxides. High-pressure synchrotron angle dispersive x-ray diffraction and Raman scattering measurements identify a phase transition occurring at pressures between 8 and 11 GPa, which has martensitic character. Lastly, the second phase transition to another structure (likely with hexagonal symmetry) occurs at a pressure around 16 GPa.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Dynamics of the magneto structural phase transition in La(Fe{sub 0.9}Co{sub 0.015}Si{sub 0.085}){sub 13} observed by magneto-optical imaging

We investigate the temperature induced ferromagnetic to paramagnetic phase transition in Co substituted La(Fe{sub x}Co{sub y}Si{sub 1−x−y}){sub 13} with x = 0.9 and low Co content of y = 0.015 (T{sub c}≃200 K) by means of magneto-optical imaging with indicator film and by calorimetry at very low temperature rates. We were able to visualize the motion of the ferromagnetic (FM)/paramagnetic (PM) front which is forming reproducible patterns independently of the temperature rate. The average velocity of the FM/PM front was calculated to be 10{sup −4} m/s during the continuous propagation and 4×10{sup −3} m/s during an avalanche. The heat flux was measured at low temperature rates by a differential scanning calorimeter and shows a reproducible sequence of individual and separated avalanches which occurs independently of the rate. We interpret the observed effects as the result of the athermal character of the phase transition.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Multi-reward Reinforcement Learning Based Bond-Order Potential to Study Strain-Assisted Phase Transitions in Phosphorene

Here, we introduce a multi-reward reinforcement learning (RL) approach to train a flexible bond-order potential (BOP) for 2D phosphorene based on ab initio training data sets. Our approach is based on a continuous action space Monte Carlo tree search algorithm that is general and scalable and presents an efficient multiobjective optimization scheme for high-dimensional materials design problems. As a proof-of-concept, we deploy this scheme to parametrize multiple structural and dynamical properties of 2D phosphorene polymorphs. Our RL-trained BOP model adequately captures the structure, energetics, transformation barriers, equation of state, elastic constants, and phonon dispersions of various 2D P polymorphs. We use this model to probe the impact of temperature and strain rate on the phase transition from black (α-P) to blue phosphorene (β-P) through molecular dynamics simulations. A decrease in critical strain for this phase transition with increase in temperature is observed, and the underlying atomistic mechanisms are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Probing topological phase transitions using high-harmonic generation

We report the prediction and realization of topological insulators have sparked great interest in experimental approaches to the classification of materials. The phase transition between non-trivial and trivial topological states is important, not only for basic materials science but also for next-generation technology, such as dissipation-free electronics. It is therefore crucial to develop advanced probes that are suitable for a wide range of samples and environments. Here we demonstrate that circularly polarized laser-field-driven high-harmonic generation is distinctly sensitive to the non-trivial and trivial topological phases in the prototypical three-dimensional topological insulator bismuth selenide. The phase transition is chemically initiated by reducing the spin–orbit interaction strength through the substitution of bismuth with indium atoms. We find strikingly different high-harmonic responses of trivial and non-trivial topological surface states that manifest themselves as a conversion efficiency and elliptical dichroism that depend both on the driving laser ellipticity and the crystal orientation. The origins of the anomalous high-harmonic response are corroborated by calculations using the semiconductor optical Bloch equations with pairs of surface and bulk bands. As a purely optical approach, this method offers sensitivity to the electronic structure of the material, including its nonlinear response, and is compatible with a wide range of samples and sample environments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Phase transitions of β-ZnTe(en) 0.5 under hydrostatic pressure

Organic–inorganic hybrid semiconductors have enhanced and distinctive material properties. β-ZnTe(en) 0.5 , which consists of alternating layers of two-monolayer-thick zinc telluride (ZnTe) and ethylenediamine (en), exhibits high crystallinity, stability, and tunable optical properties. Using x-ray diffraction (XRD) and Fourier transform infrared spectroscopy, this study investigated the structural response of β-ZnTe(en) 0.5 to applied hydrostatic pressure. Pressure-induced phase transitions were observed at 2.1 and 3.3 GPa. Shifts in the XRD peaks indicate substantial anisotropy in the pressure response, with the layer stacking direction ( b axis) exhibiting high compressibility. The a and b lattice parameters showed −0.55% strain/GPa and −2.26% strain/GPa, respectively, contradicting theoretical calculations that predicted a more isotropic response. IR spectroscopy revealed abrupt changes in NH 2 and CH 2 vibrational modes corresponding to the phase transitions.

Chemical compounds↗

DOE OSTI2022

Geometry, Disorder and Phase Transitions in Topological States of Matter

The quantum Hall effect is the birthplace of topological states of matter, a major theme at the forefront of condensed matter physics in the past two decades. The fractional quantum Hall (FQH) effect revolutionized our understanding of phases of electronic matter. FQH states support exotic fractionally charged excitations that obey Abelian or non-Abelian fractional statistics, which are topological excitations that result from the underlying topological order. During this project, our group discovered a previously unrecognized geometric degree of freedom of incompressible FQH states and studied that for a variety of gapped FQH states. We brought this new concept into direct contact with experiments for the first time by generalizing it to Fermi-liquid states of composite fermions. Using the newly formulated powerful infinite Density Matrix Renormalization Group method, our numerical calculations yielded a parameter free prediction that was found to be in excellent agreement with experimental findings on electron systems in semiconductor heterostructures. In parallel, we performed extensive numerical studies on different, competing phases at various Landau level filling factors, and quantum phase transitions that result from such a competition, e.g. Abelian-non-Abelian phase transitions in bilayer systems. We studied geometrical excitations dubbed “gravitons” (because of their analogy with excitations in the theory of gravitation) and ways to excite and detect them, and explored how they couple with topological excitations. In graphene-based chiral materials, we realized the ability to tune through different incompressible and compressible states in a single Landau level, and found appropriate experimental parameters for the exploration of universal Luttinger liquid behavior not obtained in semiconductor-based electron systems. We showed that topological systems had a very different response from nontopological systems to strong disorder (many-body localization) as well as periodic drives.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Experimental equation of state of 11 lanthanide nitrides (NdN to LuN) and pressure induced phase transitions in NdN, SmN, EuN, and GdN

Through an extensive data analysis of powder X-ray diffraction data obtained at pressures up to at least 78 GPa, we report the experimental equations of state for all lanthanide nitrides between NdN and LuN, excluding the radioactive Pm. By fitting the obtained unit cell volumes as a function of pressure with the third order Birch–Murnaghan equation of state, we find that the bulk modulus increases with an increasing lanthanide number from K 0 = 146(12) GPa for NdN to 182(7) GPa in EuN. Hereafter, the bulk modulus reaches a plateau for the rest of the series except for TmN which has a lower bulk modulus. We find that the first derivative of the bulk modulus is around 4 for all compounds except TbN, which displays a significantly different compression behavior. In addition, we find a B1 to B10 pressure-induced phase transition in NdN, SmN, EuN, and GdN at increasingly higher pressures. In fact, we observe that the onset pressure of the phase transition increases linearly with Ln atomic number. From TbN and onwards, we do not observe any sign of a B1 to B10 transition indicating that the transition pressure exceeds the studied pressure range. Therefore, we believe that, for the heavier lanthanides, the linear relationship between the onset pressure and the lanthanide number does not hold and even higher pressures are needed to observe the transition. This coherent study of the series of lanthanide nitrides offers a unique opportunity for benchmark studies of computational methods applied to compounds with 4f electrons.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Shock and Microstructural Characterization of the α-ω Phase Transition in Titanium Crystals

In this paper, a multicrystal comprised of a small number of large crystals of high-purity titanium and a [ 0001 ] oriented high-purity single crystal titanium sample were shock loaded using gas gun plate impact experiments. Tests were performed at stresses above the α − ω phase transition stress (for high-purity polycrystalline specimens) to observe the behavior of oriented crystals under similar conditions. Post-mortem characterization of the shocked microstructure was conducted on the single crystal sample to measure textures, and quantify phases and twinning. The apparent activation of plastic and transformation mechanisms was dependent upon crystal orientation. Specifically, the [ 0001 ] crystal showed a higher Hugoniot elastic limit than the [ 10 1 ¯ 0 ] or [ 3 1 ¯ 4 ¯ 4 ] orientations. The slope of velocity as a function of time was lower in the [ 0001 ] orientation than the other orientations during plastic deformation, indicating sluggish transformation kinetics for the α to ω phase transition for the [ 0001 ] oriented crystal. Finally, microtexture measurements of a recovered [ 0001 ] oriented single crystal revealed the presence of retained ω phase after unloading, with orientations of the constituent phase fractions indicative of the forward α→ω transition, rather than the reverse ω→α transition, suggesting that the material never achieved a state of 100% ω phase.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Composition-induced structural, electrical, and magnetic phase transitions in AX-type mixed-valence cobalt oxynitride epitaxial thin films

Synthesis of mid- to late-transition metal oxynitrides is generally difficult by conventional thermal ammonolysis because of thermal instability. In this letter, we synthesized epitaxial thin films of AX-type phase-pure cobalt oxynitrides (CoO{sub x}N{sub y}) by using nitrogen-plasma-assisted pulsed laser deposition and investigated their structural, electrical, and magnetic properties. The CoO{sub x}N{sub y} thin films with 0 ≤ y/(x + y) ≤ 0.63 grown on MgO (100) substrates showed a structural phase transition from rock salt (RS) to zinc blend at the nitrogen content y/(x + y) ∼ 0.5. As the nitrogen content increased, the room-temperature electrical resistivity of the CoO{sub x}N{sub y} thin films monotonically decreased from the order of 10{sup 5} Ω cm to 10{sup −4} Ω cm. Furthermore, we observed an insulator-to-metal transition at y/(x + y) ∼ 0.34 in the RS-CoO{sub x}N{sub y} phase, which has not yet been reported in Co{sup 2+}/Co{sup 3+} mixed-valence cobalt oxides with octahedral coordination. The low resistivity in the RS-CoO{sub x}N{sub y} phase, on the 10{sup −3} Ω cm order, may have originated from the intermediate spin state of Co{sup 3+} stabilized by the lowered crystal field symmetry of the CoO{sub 6−n}N{sub n} octahedra (n = 1, 2,…5). Magnetization measurements suggested that a magnetic phase transition occurred in the RS-CoO{sub x}N{sub y} films during the insulator-to-metal transition. These results demonstrate that low-temperature epitaxial growth is a promising approach for exploring novel electronic functionalities in oxynitrides.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Quantum computation of phase transition in the massive Schwinger model

Abstract As pointed out by Coleman, physical quantities in the Schwinger model depend on a parameter θ that determines the background electric field. There is a phase transition for θ = π only. We develop a momentum space formalism on a lattice and use it to perform a quantum computation of the critical point of this phase transition on the NISQ device IMB Q Lima. After error mitigation, our results give strong indication of the existence of a critical point at m / e ≃ 0.32, where m is the bare fermion mass and e is the coupling strength, in good agreement with the classical numerical result m / e ≃ 0.3335.

Physics↗

DOE OSTI2014

Electronic and thermal effects in the insulator-metal phase transition in VO{sub 2} nano-gap junctions

By controlling the thermal transport of VO{sub 2} nano-gap junctions using device geometry, contact material, and applied voltage waveforms, the electronically induced insulator-metal phase transition is investigated in the adiabatic heating and transient carrier injection regimes. With a gradual ramping of an applied voltage on a microsecond time scale, the transition electric field threshold can be directly reduced by the Joule heating. With an abrupt applied voltage, the transition threshold is initiated by carriers injected within the first tens of nanoseconds, but the complete insulator-metal phase transition is limited by thermal redistribution times to hundreds of nanoseconds.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Protonation Stimulates the Layered to Rock Salt Phase Transition of Ni‐Rich Sodium Cathodes

Abstract Protonation of oxide cathodes triggers surface transition metal dissolution and accelerates the performance degradation of Li‐ion batteries. While strategies are developed to improve cathode material surface stability, little is known about the effects of protonation on bulk phase transitions in these cathode materials or their sodium‐ion battery counterparts. Here, using NaNiO 2 in electrolytes with different proton‐generating levels as model systems, a holistic picture of the effect of incorporated protons is presented. Protonation of lattice oxygens stimulate transition metal migration to the alkaline layer and accelerates layered‐rock‐salt phase transition, which leads to bulk structure disintegration and anisotropic surface reconstruction layers formation. A cathode that undergoes severe protonation reactions attains a porous architecture corresponding to its multifold performance fade. This work reveals that interactions between electrolyte and cathode that result in protonation can dominate the structural reversibility/stability of bulk cathodes, and the insight sheds light for the development of future batteries.

25 ENERGY STORAGE↗

DOE OSTI2013

Valence changes of manganese and structural phase transitions in Sr{sub 1−x}Pr{sub x}MnO₃ (0.1≤x≤0.6)

Fifteen perovskite manganites Sr{sub 1–x}Pr{sub x}MnO₃, x=0.1–0.6 in steps as fine as 0.025, have been synthesized by solid state methods and their crystal structures determined using synchrotron X-ray powder diffraction. At room temperature two first order phase transitions associated with changes in the orbital ordering and the tilting of the corner shared MnO₆ octahedra are evident cubic/Pm3⁻m→{sup x≈0.15}tetragonal/(I4/mcm)→{sup x≈0.45}orthorhombic/Imma, with two phase regions associated with both transitions. Heating the Pr rich oxide Sr₀.₅Pr₀.₅MnO₃ provides a rare example where chemical pressure and temperature result in a different sequence of transitions Imma–R3⁻c–Pm3⁻m, reflecting the importance of the Pr 4f electrons. X-ray absorption near-edge structure (XANES) measurements at the Mn K and Pr L₃ edges show the valence state of the Mn linearly decreases with increasing Pr content whereas the Pr remains +3 across the entire series. Magnetic susceptibility measurements for selected samples are presented. - Graphical abstract: The Mn oxidation state and the phase diagram of Sr{sub 1–x}Pr{sub x}MnO₃ (0.1<x<0.6) above ambient temperature has established using synchrotron X-ray diffraction data. Highlights: • Structures of Sr{sub 1–x}Pr{sub x}MnO₃, x=0.1–0.6, established using synchrotron XRD. • Two first order phase transitions due to orbital ordering and the tilting of MnO₆ octahedra observed. • High temperature phase transitions investigated. • Valence state of Mn and Pr determined using XANES.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Aqueous spray-drying synthesis of alluaudite Na 2+2x Fe 2–x (SO 4 ) 3 sodium insertion material: studies of electrochemical activity, thermodynamic stability, and humidity-induced phase transition

In pursuit of high-energy density sodium insertion materials, polyanionic frameworks can be designed with tuneable high-voltage operation stemming from inductive effect. Alluaudite Na 2 Fe 2 (SO 4 ) 3 polysulfate forms one such earth-abundant compound registering the highest Fe 3+ /Fe 2+ redox potential (ca. 3.8 V vs. Na/Na + ). While this SO 4 -based system exhibits high voltage operation, it is prone to thermal decomposition and moisture attack leading to hydrated derivatives, making its synthesis cumbersome. Also, the Na–Fe–S–O quaternary system is rich with (anhydrous to hydrated) phase transitions. Herein, we demonstrate scalable aqueous-based spray drying synthesis of alluaudite Na 2+2x Fe 2–x (SO 4 ) 3 sodium insertion material involving the formation of bloedite Na 2 Fe(SO 4 ) 2 ·4H 2 O as an intermediate phase. Moreover, a reversible phase transition from alluaudite to bloedite under controlled conditions of temperature and relative humidity is reported for the first time. Thermochemistry measurements revealed the enthalpies of formation (ΔH° f ) of alluaudite and bloedite are exothermic. Hydrated bloedite (ΔH° f = –117.16 ± 1.10 kJ/mol) was found to be significantly more energetically stable than anhydrous alluaudite (ΔH° f = –11.76 ± 1.25 kJ/mol). The calorimetric data support the observed synthesis and transformation (hydration-dehydration) pathways. Spray drying route led to spherical morphology delivering capacity ~80 mAh/g. Spray drying can be extended for rapid economic synthesis of sulfate class of battery materials.

25 ENERGY STORAGE↗

DOE OSTI2015

Structure and phase transition behavior of strontium modified barium zirconium titanate

Pervoskite ceramics with composition Ba{sub 1-x}Sr{sub x}Zr{sub 0.05}Ti{sub 0.95}O{sub 3} (x= 0.1, 0.2, 0.3, 0.4 and 0.5) have been prepared by high energy ball milling. X-ray diffraction (XRD) patterns confirm that the all the compositions are in single phase. The composition shows tetragonal symmetry upto x=0.3 and with further increase in Sr content the structure changes to cubic. The temperature dependent dielectric behavior shows three phase transition in the parent material which merges with increase in Sr content. The transition temperature and dielectric constant decreases with increase in Sr concentration. The phase transition becomes more diffused with increment in doping concentration. The ferroelectric behavior of the ceramics is studied by the hysteresis loop.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2018

Structural Phase Transition Peculiarities in Ion-Molecular Perchlorate Crystals

Molecular relaxation processes are inspected in potassium and cesium perchlorates (KClO{sub 4} and CsClO{sub 4}, respectively) via Raman spectroscopy. A first-order phase transition in KClO{sub 4} and CsClO{sub 4} crystal perchlorates is found to be extended. A pretransition region is also detected in KClO{sub 4} and CsClO{sub 4} systems, wherein the vibrational band widths are shown to remain almost unchanged, but abruptly increase at the phase transition point.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Emergence of two distinct phase transitions in monolayer CoSe2 on graphene

Abstract Dimensional modifications play a crucial role in various applications, especially in the context of device miniaturization, giving rise to novel quantum phenomena. The many-body dynamics induced by dimensional modifications, including electron-electron, electron-phonon, electron-magnon and electron-plasmon coupling, are known to significantly affect the atomic and electronic properties of the materials. By reducing the dimensionality of orthorhombic CoSe 2 and forming heterostructure with bilayer graphene using molecular beam epitaxy, we unveil the emergence of two types of phase transitions through angle-resolved photoemission spectroscopy and scanning tunneling microscopy measurements. We disclose that the 2 × 1 superstructure is associated with charge density wave induced by Fermi surface nesting, characterized by a transition temperature of 340 K. Additionally, another phase transition at temperature of 160 K based on temperature dependent gap evolution are observed with renormalized electronic structure induced by electron-boson coupling. These discoveries of the electronic and atomic modifications, influenced by electron-electron and electron-boson interactions, underscore that many-body physics play significant roles in understanding low-dimensional properties of non-van der Waals Co-chalcogenides and related heterostructures. Graphical Abstract

36 MATERIALS SCIENCE↗

DOE OSTI2021

Low-Frequency Electronic Noise in Quasi-2D van der Waals Antiferromagnetic Semiconductor FePS 3 —Signatures of Phase Transitions

Here, low-frequency current fluctuations, i.e., noise, in the quasi-2D van der Waals antiferromagnetic semiconductor FePS 3 with the electronic bandgap of 1.5 eV is investigated. The electrical and noise characteristics of the p-type, highly resistive, thin films of FePS 3 are measured at different temperatures. The noise spectral density is of the 1/f-type over most of the examined temperature range but reveals well-defined Lorentzian bulges, and increases strongly near the Néel temperature T N =118 K (f is the frequency). Intriguingly, the noise spectral density attains its minimum at temperature T≈200 K, which is attributed to an interplay of two opposite trends in noise scaling—one for semiconductors and another for materials with the phase transitions. The Lorentzian corner frequencies reveal unusual dependence on temperature and bias voltage, suggesting that their origin is different from the generation—recombination noise in conventional semiconductors. The obtained results are important for proposed applications of antiferromagnetic semiconductors in spintronic devices. They also attest to the power of the noise spectroscopy for monitoring various phase transitions.

36 MATERIALS SCIENCE↗