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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Equation of state, phase transitions, and band-gap closure in Pb Cl 2 and Sn Cl 2

The equations of state and band-gap closures for Pb Cl 2 and Sn Cl 2 were studied using both experimental and theoretical methods. Here we measured the volume of both materials to a maximum pressure of 70 GPa using synchrotron-based angle-dispersive powder x-ray diffraction. The lattice parameters for both compounds showed anomalous changes between 16–32 GPa, providing evidence of a phase transition from the cotunnite structure to the related Co 2 Si structure, in contrast to the postcotunnite structure as previously suggested. First-principles calculations confirm this finding and predict a second phase transition to a Co 2 Si-like structure between 75– 110 GPa in Pb Cl 2 and 60–75 GPa in Sn Cl 2 . Band gaps were measured under compression to ~70 GPa for Pb Cl 2 and ~66 GPa for Sn Cl 2 and calculated up to 200 GPa for Pb CI 2 and 120 GPa for Sn Cl 2 . We find an excellent agreement between our experimental and theoretical results when using the Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional, which suggests that this functional could reliably be used to calculate the band gap of similar AX 2 compounds. Experimental and calculated band-gap results show discontinuous decreases in the band gap corresponding to phase changes to higher-coordinated crystal structures, giving insight into the relationship between interatomic geometry and metallicity.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Structural origin of recovered ferroelectricity in BaTi O 3 nanoparticles

Nanoscale BaTiO 3 particles (≈10 nm) prepared by ball-milling a mixture of oleic acid and heptane have been reported to have an electric polarization several times larger than that for bulk BaTiO 3 . In this work, detailed local, intermediate, and long-range structural studies are combined with spectroscopic measurements to develop a model structure of these materials. The X-ray spectroscopic measurements reveal large Ti off-centering as the key factor producing the large spontaneous polarization in the nanoparticles. Temperature-dependent lattice parameter changes reveal the sharpening of the structural phase transitions in these BaTiO 3 nanoparticles compared to the pure nanoparticle systems. In conclusion, sharp crystalline-type peaks in the barium oleate Raman spectra suggest that this component in the composite core-shell matrix, a product of mechanochemical synthesis, stabilizes an enhanced polar structural phase of the BaTiO 3 core nanoparticles.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Origin of spin-driven ferroelectricity and effect of external pressure on the complex magnetism of the 6⁢ H perovskite Ba 3 ⁢Ho⁢Ru 2⁢ O 9

The compound Ba 3 HoRu 2 O 9 magnetically orders at 50 K (T N1 ), followed by another complex magnetic ordering at 10.2 K (T N2 ). The second magnetic phase transition was characterized by the coexistence of two competing magnetic ground states associated with two different magnetic wave vectors (K 1 = 0.5 0 0 and K 2 = 0.25 0.25 0). The multiferroicity and magnetoelectric coupling were predicted below T N2 in these 4d-based materials. Here, in this work, we have discussed the origin of spin-driven ferroelectricity, which is not known yet, and the nature of magnetoelectric domains. We have investigated the compound through time-of-flight neutron diffraction, synchrotron x-ray diffraction (XRD), ac susceptibility, frequency-dependent complex dielectric spectroscopy, and dc magnetization under external pressure. We have demonstrated that the noncollinear structure involving two different magnetic ions, Ru (4d) and Ho (4f), breaks the spatial inversion symmetry via inverse Dzyaloshinskii-Moriya (DM) interaction through strong 4d-4f magnetic correlation, which shifts the oxygen atoms and results in nonzero polarization. Such an observation of inverse DM interaction from two different magnetic ions which cause ferroelectricity is rarely observed. The stronger spin-orbit coupling of 4d orbital might play a major role in creating DM interaction of noncollinear spins. We have systematically studied the spin and dipolar dynamics, which exhibit intriguing behavior with shorter coherence lengths of second magnetic phase associated with the k 2 wave vector. The results manifest the development of finite-size magnetoelectric domains instead of true long-range ordering, which justifies the experimentally obtained low value of ferroelectric polarization. The lattice parameters and volume show a sharp anomaly at T N2 obtained by analyzing the temperature-dependence XRD, which is consistent with the ferroelectric transition, predicting a noncentrosymmetric space group, $P\bar{6}2c$, for this compound. Furthermore, we have investigated the effect of external pressure on this complex magnetism. The result reveals an enhancement of ordering temperature by the application of external pressure (~1.6 K/GPa). The external pressure might favor stabilizing the magnetic ground state associated with second magnetic phase. Our study shows an unconventional mechanism of spin-driven ferroelectricity involving inverse DM interaction between Ru (4d) and Ho (4f) magnetic ions due to strong 4d-4f cross coupling.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Three-dimensional superconductivity induced by an extremely small amount of Li in Li x ⁢SnSe 2

Unconventional superconductivity occurs often in materials with low dimensionality. Furthermore, we report superconductivity observed in layered Li x SnSe 2 with the superconducting transition temperature T c ~ 6 K. Through L⁢i + intercalation in semiconducting SnSe 2 via electrochemical process, Li x ⁢SnSe 2 is formed with an extremely small x value as estimated from the c-axis lattice parameter, carrier concentration, and first-principles calculations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

First-order structural phase transition at low temperature in GaPt 5 P and its rapid enhancement with pressure

Single crystals of X Pt 5 ⁢P (X = Al, Ga, and In), belonging to the 1-5-1 family of compounds, were grown from a Pt-P solution at high temperatures, and measurements of the ambient pressure, temperature-dependent magnetization, resistivity, and x-ray diffraction were made. Additionally, the ambient-pressure Hall resistivity and temperature-dependent resistance under pressure were measured on GaPt 5 ⁢P. All three compounds have a tetragonal P4/mmm crystal structure at room temperature with metallic transport and weak diamagnetism over the 2–300 K temperature range. Surprisingly, at ambient pressure, both the transport and magnetization measurements on GaPt 5 ⁢P show a steplike feature in the 70–90 K region, suggesting a possible structural phase transition. Neither AlPt 5 ⁢P nor InPt 5 ⁢P have any signatures of a phase transition in their temperature-dependent electrical resistance and magnetization data. Both the hysteretic nature and sharpness of the features in the GaPt 5 ⁢P data suggest that the transition is first-order. Further, single-crystal x-ray diffraction measurements provided further details of the structural transition with a possibility of a crystal symmetry different from P⁢4/mmm below the transition temperature. The transition is characterized by anisotropic changes in the lattice parameters and a volume collapse with respect to the high-temperature tetragonal crystal structure. Furthermore, satellite peaks are observed at two distinct and nonequivalent wave vectors (0, 0, 0.5) and (0.5, 0.5, 0.5), and density functional theory calculations present phonon softening, especially at (0.5, 0.5, 0.5), as a possible driving mechanism. Additionally, we find that the structural transition temperature increases rapidly with increasing pressure, reaching room temperature by ~2.2 GPa, highlighting the high degree of pressure sensitivity of GaPt 5 ⁢P and fragile nature of its room-temperature structure. Even though the volume collapse and extreme pressure sensitivity suggest chemical pressure should drive a similar structural change in AlPt 5⁢ P, where both unit-cell dimensions and volume are smaller, its structure is found to be the same as that of the room-temperature GaPt 5 ⁢P. Overall, GaPt 5 ⁢P stands out as a sole member of the 1-5-1 family of compounds for which a temperature-driven structural change has been observed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Multiple Charge Density Waves and Superconductivity Nucleation at Antiphase Domain Walls in the Nematic Pnictide Ba 1– x Sr x Ni 2 As 2

How superconductivity interacts with charge or nematic order is one of the great unresolved issues at the center of research in quantum materials. Ba 1– x Sr x Ni 2 As 2 (BSNA) is a charge ordered pnictide superconductor recently shown to exhibit a sixfold enhancement of superconductivity due to nematic fluctuations near a quantum phase transition (at $x_c$ = 0.7). The superconductivity is, however, anomalous, with the resistive transition for $0.4 < x < x_c$ occurring at a higher temperature than the specific heat anomaly. Here, using x-ray scattering, we discovered a new charge density wave (CDW) in BSNA in this composition range. The CDWis commensurate with a period of two lattice parameters, and is distinct from the two CDWs previously reported in this material. We argue that the anomalous transport behavior arises from heterogeneous superconductivity nucleating at antiphase domain walls in this CDW. We also present new data on the incommensurate CDW, previously identified as being unidirectional, showing that it is a rotationally symmetric “4$\textit{Q}$” state with $C_4$ symmetry. Our study establishes BSNA as a rare material containing three distinct CDWs, and an exciting test bed for studying coupling between CDW, nematic, and SC orders.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Understanding the lattice thermal conductivity of SrTiO 3 from an ab initio perspective

Here, we present a detailed analysis of the structure dependence of the lattice thermal conductivity of SrTiO 3 . We have used both ab initio molecular dynamic simulations and density functional theory calculations to decouple the effect of different structural distortions on the thermal conductivity. We have identified two main mechanisms for tuning the thermal conductivity when a distortion is applied. First, the modification of the acoustic-modes energy dispersion when a change in the lattice parameters is imposed and second, the low energy polar modes. In particular and counterintuitively, we have found that an increase in the angle of the oxygen octahedral rotations increases the thermal conductivity due to its coupling to these polar modes.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Evolution of noncollinear magnetism in magnetocaloric MnPtGa

MnPtGa crystallizes in the hexagonal Ni 2 In structure type in space group P6 3 /mmc and has been reported to display a ferromagnetic Curie temperature near 220K. Here we find a transition near T c = 236 K to a ferromagnetic state, albeit with a reduced moment from what is expected for collinear ordering. The peak magnetocaloric entropy change was determined to be ΔS M = –1.9 J kg –1 K –1 for an applied magnetic field of H = 5 T at the ferromagnetic ordering temperature. Magnetostructural coupling manifests as a change in the slope of the thermal expansion coefficients of the c lattice parameter near T c , with a negative spontaneous volume magnetostriction; ω = –300 ppm at 190K. In this work, neutron powder diffraction studies of the magnetic ground state reveal an evolution in complexity as temperature decreases: from a ferromagnet, to a canted antiferromagnet, to the eventual formation of a spin-density-wave state at low temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Ferroelectricity in boron-substituted aluminum nitride thin films

This manuscript demonstrates ferroelectricity in B-substituted AlN thin films and a complementary set of first-principles calculations to understand their structure-property relationships. Al 1–x B x N films are grown by dual-cathode reactive magnetron sputtering on (110)W/(001)Al 2 O 3 substrates at 300°C at compositions spanning x = 0 to x = 0.20. X-ray diffraction studies indicate a decrease in both the c and a lattice parameters with increasing B concentration, resulting in a decrease in unit cell volume and a constant c/a axial ratio of 1.60 over this composition range. Films with 0.02 ≤ x ≤ 0.15 display ferroelectric switching with remanent polarizations exceeding 125 μCcm –2 while maintaining band gap energies of > 5.2eV. The large band gap allows low frequency hysteresis measurement (200 Hz) with modest leakage contributions. At B concentrations of x > 0.15, c-axis orientation deteriorates and ferroelectric behavior is degraded. Furthermore, density-functional theory calculations corroborate the structural observations and provide predictions for the wurtzite u parameter, polarization reversal magnitudes, and composition-dependent coercive fields.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Computational study of Li 3 BO 3 and Li 3 BN 2 II: Stability analysis of pure phases and of model interfaces with Li anodes

Both Li 3 BO 3 and Li 3 BN 2 materials have promising properties for use in all solid-state batteries and other technologies dependent on electrolytes with significant ionic conductivity. As the second of a two-part study, the structural properties of Li 3 BO 3 and three reported phases of Li 3 BN 2 are investigated using first-principles modeling techniques. For alpha- Li 3 BN 2 , the tetragonal P4 2 / mnm structure reported in the literature is found to be unstable as evidenced by imaginary phonon modes near the M point of its Brillouin zone. Our simulations within the harmonic approximation suggest that the real α phase has the orthorhombic space group symmetry Pmmn formed with twice as many formula units and tiny adjustments of the equivalent lattice parameters and fractional coordinates. Extending the analysis of the Pmmn α- Li 3 BN 2 structure to the quasiharmonic approximation improves the agreement between the room-temperature x-ray pattern reported in the literature and the corresponding simulation results. In anticipation of the use of the monoclinic phases of Li 3 BO 3 and Li 3 BN 2 in Li ion conducting applications, chemical stability is investigated in terms of free-energy differences of possible decomposition and Li reaction processes, finding encouraging results. As further investigations of Li 3 BO 3 and β- Li 3 BN 2 as electrolyte or coating materials, particularly for use with Li metal anodes, idealized electrolyte/Li interfaces were investigated in terms of their geometric, energetic, and electronic properties. The results find the electrolyte/Li interfaces to be quite favorable, perhaps comparable to the pioneering LiPON/Li system.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Nonlinear deformation and elasticity of BCC refractory metals and alloys

Application of isotropic pressure or uniaxial strain alters the elastic properties of materials; sufficiently large strains can drive structural transformations. Linear elasticity describes stability against infinitesimal strains, while nonlinear elasticity describes the response to finite deformations. Here, it was previously shown that uniaxial strain along [100] drives refractory metals and alloys towards mechanical instabilities. These include an extensional instability, and a symmetry-breaking orthorhombic distortion caused by a Jahn-Teller-Peierls instability that splays the cubic lattice vectors. Here we analyze these transitions in depth. Eigenvalues and eigenvectors of the Wallace tensor identify and classify linear instabilities in the presence of strain. We show that both instabilities are discontinuous, leading to discrete jumps in the lattice parameters. We provide physical intuition for the instabilities by analyzing the changes in first-principles energy, stress, bond lengths, and angles upon application of strain. Electronic band structure calculations show differential occupation of bonding and antibonding orbitals, driven by the changing bond lengths and leading to the structural transformations. Strain thresholds for these instabilities depend on the valence electron count.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Unusual first-order magnetic phase transition and large magnetocaloric effect in Nd 2 In

A large magnetocaloric effect with its maximum near the boiling point of natural gas occurs in a rare-earth intermetallic compound Nd 2 In. While behaviors of physical properties indicate that paramagnetic-ferromagnetic transformation supporting the large magnetocaloric effect is firstorder in nature, temperature dependent crystallographic study reveals no changes in lattice symmetry and lack of discontinuities either in phase volume or lattice parameters. In this work we discuss how the borderline first-order nature of phase transformation in Nd 2 In is markedly different from conventional firstorder magnetic transitions occurring in other members of the family – isostructural Pr 2 In and non-isostructural Eu 2 In.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Efficient computational design of two-dimensional van der Waals heterostructures: Band alignment, lattice mismatch, and machine learning

Here, we develop a computational database, website applications (web-apps), and machine-learning (ML) models to accelerate the design and discovery of two-dimensional (2D) heterostructures. Using density functional theory (DFT) based lattice parameters and electronic band energies for 674 nonmetallic exfoliable 2D materials, we generate 226 779 possible bilayer heterostructures. We classify these heterostructures into type-I, -II, and -III systems according to Anderson’s rule, which is based on the relative band alignments of the noninteracting monolayers. We find that type II is the most common and type III the least common heterostructure type. We subsequently analyze the chemical trends for each heterostructure type in terms of the Periodic Table of constituent elements. The band alignment data can also be used for identifying photocatalysts and high-work-function 2D metals for contacts. We validate our results by comparing them to experimental data as well as hybrid-functional predictions. Additionally, we carry out DFT calculations of a few selected systems (MoS 2 /WSe 2 , MoS 2 /h-BN, and MoSe 2 /CrI 3 ), to compare the band-alignment description with the predictions from Anderson’s rule. We develop web-apps to enable users to virtually create combinations of 2D materials and predict their properties. Additionally, we use ML tools to predict band-alignment information for 2D materials. The web-apps, tools, and associated data will be distributed through the JARVIS-HETEROSTRUCTURE website. Our analysis, results, and the developed web-apps can be applied to the screening and design applications, such as finding alternative photocatalysts, photodetectors, and high-work-function (WF) 2D-metal contacts.

2-dimensional systems↗
DOE OSTI2023

Differences in the resistive and thermodynamic properties of the single crystalline chiral superconductor candidate SrPtAs

The locally noncentrosymmetric superconductor SrPtAs is proposed to host a topological chiral d-wave state, but experimental reports have been limited to polycrystalline samples. Here we report the synthesis of single crystalline SrPtAs grown from Pb flux. SrPtAs crystallizes in the hexagonal space group P⁢6 3 /mmc with lattice parameters a=4.2445⁢(4) Å and c=8.9513⁢(18) Å. Additionally, magnetic susceptibility and electrical resistivity measurements reveal a superconducting transition at T c ~2.2 K, in agreement with previous reports on polycrystalline samples. Surprisingly, heat capacity data show only a small bulk transition at 0.7 K. We discuss the possible origins of the discrepancy between the various measurements.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Observation of van der Waals phonons in the single-layer cuprate ( Bi , Pb ) 2 ( Sr , La ) 2 CuO 6 + δ

Interlayer van der Waals (vdW) coupling is generic in two-dimensional materials such as graphene and transition-metal dichalcogenides, which can induce very low-energy phonon modes. Using high-resolution inelastic hard x-ray scattering, we uncover the ultralow energy phonon mode along the Cu-O bond direction in the high- T c cuprate (Bi,Pb) 2 (Sr,La) 2 ⁢CuO 6+$\delta$ (Bi2201). The energy and full-width half-maximum (FWHM) of these modes are independent of temperature, while their intensity decreases with doping in accordance with an increasing c -axis lattice parameter. Here, we compare the experimental results to first-principles density functional theory simulations and identify the observed mode as a van der Waals phonon, which arises from the shear motion of the adjacent Bi-O layers. This shows that Bi-based cuprate has vibrational properties similar to graphene and transition-metal dichalcogenides, which can be exploited to engineer novel heterostructures.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Influence of Ga doping on magnetic properties, magnetocaloric effect, and electronic structure of pseudobinary GdZn 1 - x Ga x ( x = 0 - 0.1 )

Here, we explore the impact of introducing IIIA-group element Ga in place of IIB-group element Zn in binary intermetallic GdZn on its magnetic and magnetocaloric properties, as well as explicate the modified electronic band structure of the compound. The magnetic transition temperature of the compound decreases with the increase of Ga concentration in GdZn 1-x ⁢Ga x ⁢(x = 0–0.1) while the crystal structure (CsCl prototype) and lattice parameters remain unchanged. Our detailed analysis of magnetization and magnetocaloric data conclusively proves that long-ranged magnetic ordering exists in the sample, despite the magnetic interaction considerably weakening with the increase of Ga. The experimental data are rationalized using both a theoretical machine-learning model and first-principle density functional theory. The electronic band structure of GdZn is manifested with some unusual complex features which gradually diminish with Ga doping and the conventional sinusoidal feature of Ruderman-Kittel-Kasuya-Yosida-type interactions also disappears. A mean-field theory model is developed and can successfully describe the overall magnetocaloric behavior of the GdZn 1-x⁢ Ga x series of samples.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Tunable magnetic excitations in the honeycomb antiferromagnet (Co,Ni)⁢TiO3

The solid solution of the honeycomb antiferromagnet (AFM) Co0.5⁢Ni0.5⁢TiO3 (CNTO) was synthesized by mixing a 1:1 molar ratio of CoTiO3 (CTO) and NiTiO3 (NTO). Powder neutron scattering was used to determine the structure and magnetic spectrum, where the nuclear and magnetic structures resemble those of the end members. The Néel temperature (T𝑁 = 27 ± 1 K), the ordered magnetic moment (M = 2.29 ± 0.03 𝜇𝐵 per magnetic ion), and lattice parameters are intermediate between those of the two. From inelastic neutron scattering, it is observed that the magnon density of states (MDOS) extends up to 13 meV, and the interaction can be described by an XXZ-type magnetic Hamiltonian. Above 15 meV, spin-orbit excitons (SOEs) are observed similarly to those in CTO, but with modified spin-orbit crystal-field splitting because of the substitution of Ni at Co sites, and the disorder induced by the Ni substitution modifies the spin-orbit crystal field. Thus, the magnetic dynamics of the CNTO cannot be described as a simple average of the two parent compounds.

Rathnayaka, Srimal [University of Virginia, Charlo↗
DOE OSTI2025

Quantitative approaches for multiscale structural analysis with atomic resolution electron microscopy

Atomic-resolution imaging with scanning transmission electron microscopy is a powerful tool for characterizing the nanoscale structure of materials, in particular features such as defects, local strains, and symmetry-breaking distortions. In addition to advanced instrumentation, the effectiveness of the technique depends on computational image analysis to extract meaningful features from complex datasets recorded in experiments, which can be complicated by the presence of noise and artifacts, small or overlapping features, and the need to scale analysis over large representative areas. Here, we present image analysis approaches which synergize real and reciprocal space information to efficiently and reliably obtain meaningful structural information with picometer scale precision across hundreds of nanometers of material from atomic-resolution electron microscope images. Damping superstructure peaks in reciprocal space allows symmetry-breaking structural distortions to be disentangled from other sources of inhomogeneity and measured with high precision. Real-space fitting of the wavelike signals resulting from Fourier filtering enables absolute quantification of lattice parameter variations and strain, as well as the uncertainty associated with these measurements. Implementations of these algorithms are made available as an open source python package.

36 MATERIALS SCIENCE↗