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DOE OSTI2021

Arrested Phase Separation in Double-Exchange Models: Large-Scale Simulation Enabled by Machine Learning

In this work, we present large-scale dynamical simulations of electronic phase separation in the single-band double-exchange model based on deep-learning neural-network potentials trained from small-size exact diagonalization solutions. We uncover an intriguing correlation-induced freezing behavior as doped holes are segregated from half filled insulating background during equilibration. While the aggregation of holes is stabilized by the formation of ferromagnetic clusters through Hund’s coupling between charge carriers and local magnetic moments, this stabilization also creates confining potentials for holes when antiferromagnetic spin-spin correlation is well developed in the background. The dramatically reduced mobility of the self-trapped holes prematurely disrupts further growth of the ferromagnetic clusters, leading to an arrested phase separation. Implications of our findings for phase separation dynamics in materials that exhibit colossal magnetoresistance effect are discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Breaking Rayleigh’s Law with Spatially Correlated Disorder to Control Phonon Transport

Controlling thermal transport in insulators and semiconductors is crucial for many technological fields such as thermoelectrics and thermal insulation, for which a low thermal conductivity (κ) is desirable. A major obstacle for realizing low κ materials is Rayleigh’s law, which implies that acoustic phonons, which carry most of the heat, are insensitive to scattering by point defects at low energy. We demonstrate, with large scale simulations on tens of millions of atoms, that isotropic long-range spatial correlations in the defect distribution can dramatically reduce phonon lifetimes of important low-frequency heat-carrying modes, leading to a large reduction of κ—potentially an order of magnitude at room temperature. We propose a general and quantitative framework for controlling thermal transport in complex functional materials through structural spatial correlations, and we establish the optimal functional form of spatial correlations that minimize κ. Finally, we end by briefly discussing experimental realizations of various correlated structures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2018

Calculation of the Physicochemical Characteristics of a New Orthorhombic Form of Diamond

A geometrically optimized structure and some properties of a new diamond polymorph have been assessed using density-functional theory calculations in the local-density approximation. The new phase has a primitive orthorhombic lattice (Pmma). The calculation results indicate that the density, sublimation energy, bulk modulus, Vickers hardness, and band gap of this phase are lower than those of cubic diamond by 5–18%. The orthorhombic diamond polymorph can be obtained by compressing graphite in the [001] direction at a pressure of 59.4 GPa. For this phase transition, we calculated theoretical X-ray diffraction patterns of the new phase and intermediate states, which can be used for their identification in experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2018

Band and Impurity States in Dimond with the (MV){sup –} (M = Si, Ge, Sn) Centers Based on ab Initio Calculations

Ab initio calculations were used to determine the structure, electronic zone dispersion, partial (atomic and orbital) densities of states, and levels of impurity–vacancy cluster (MV){sup –} (M = Si, Ge, Sn) in diamond. Wavefunctions were determined in the density functional theory approximation using hybrid exchange-correlation functional, localized basis set of Gaussians, and a supercell consisting of 192 atoms. Results are compared with data on undoped diamond and with experimental results. The dependence of the direct and indirect energy gap on the cluster type is discussed. Calculations are carried out taking into account the spin–orbit interaction to identify impurity levels in the valence band. The effect of electron–electron interaction on the position of impurity levels is discussed. The dominant contribution of the d orbitals to the density of states at the impurity level in all clusters is detected.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2019

Structure and Dynamic and Nonlinear Optical Properties of Hg{sub 2}F{sub 2} Crystals

The structure of the Hg{sub 2}F{sub 2} compound was studied experimentally and theoretically within the density functional theory. X-ray diffraction studies enabled us to determine the space group of the crystal (I4/mmm), and the comparison of the experimentally obtained Raman spectra of these crystals with the theoretical ones enabled us to find and uniquely identify all bands in the spectra. The stability of the I4/mmm phase was analyzed in a wide range of uniaxial and hydrostatic pressures. It is shown that the uniaxial compression of a crystal along a tetrad axis results in a phase transition to the Cmcm structure at P{sub c} = 8 GPa, whereas the hydrostatic compression results in a previously unknown phase transition to the Cmca phase at P{sub c} = 9 GPa. The calculations of the cubic nonlinear susceptibility of Hg{sub 2}F{sub 2} predict a giant value of this quantity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2019

Band Gap Modulation by Two-Dimensional h-BN Nanostructure

Two-dimensional hexagonal boron nitride (h-BN) as a graphene-like material was investigated due to its impending applications in electronics. The h-BN band gap E{sub g} as an important factor and its variation between bilayer ZrSe{sub 2} sheets were explored under an external electric field. The initially indirect band gap is found to convert to direct band gap by means of density functional theory. Additionally, the band gap is modulated by van der Waals corrections from 0.21220 to 0.01770 eV. Based on the results, the proposed heterostructure is converted to the direct band gap, and band gap smoothly decreased from 0.25440 to 0.0436 eV following the application of external electric field from 0.2 to 0.6 eV. Moreover, ZrSe{sub 2}|h-BN|ZrSe{sub 2} is investigated under the applied biaxial compressive strain from 1 to 4%. The findings demonstrated that the gap was decreased by any compressive strain amplification, while the semiconducting behavior in the heterostructure attained to the semi-metallic performance under the increasing strain.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2016

Average Atom models

This report discusses average atom models, relatively cheap EOS models based on DFT that can access any temperature or density point for any element.

74 ATOMIC AND MOLECULAR PHYSICS↗

NASA NTRS1990

A technique to measure the thermal diffusivity of high T(sub c) superconductors

High T(sub c) superconducting electrical current leads and ground straps will be used in cryogenic coolers in future NASA Goddard Space Flight Center missions. These superconducting samples will be long, thin leads with a typical diameter of two millimeters. A longitudinal method is being developed to measure the thermal diffusivity of candidate materials for this application. This technique will use a peltier junction to supply an oscillatory heat wave into one end of a sample and will use low mass thermocouples to follow the heat wave along the sample. The thermal diffusivity will be calculated using both the exponential decay of the heat wave and the phase shift of the wave. Measurements will be done in a cryostat between 10 K and room temperature.

Powers, Charles E.↗

NASA NTRS1994

Method for forming single phase, single crystalline 2122 BCSCO superconductor thin films by liquid phase epitaxy

A substantially single phase, single crystalline, highly epitaxial film of Bi.sub.2 CaSr.sub.2 Cu.sub.2 O.sub.8 superconductor which has a T.sub.c (zero resistance) of 83 K is provided on a lattice-matched substrate with no intergrowth. This film is produced by a Liquid Phase Epitaxy method which includes the steps of forming a dilute supercooled molten solution of a single phase superconducting mixture of oxides of Bi, Ca, Sr, and Cu having an atomic ratio of about 2:1:2:2 in a nonreactive flux such as KCl, introducing the substrate, e.g., NdGaO.sub.3, into the molten solution at 850.degree. C., cooling the solution from 850.degree. C. to 830.degree. C. to grow the film and rapidly cooling the substrate to room temperature to maintain the desired single phase, single crystalline film structure.

Pandey, Raghvendra K.↗

NASA NTRS1995

Epitaxial layers of 2122 BCSCO superconductor thin films having single crystalline structure

A substantially single phase, single crystalline, highly epitaxial film of Bi.sub.2 CaSr.sub.2 Cu.sub.2 O.sub.8 superconductor which has a T.sub.c (zero resistance) of 83K is provided on a lattice-matched substrate with no intergrowth. This film is produced by a Liquid Phase Epitaxy method which includes the steps of forming a dilute supercooled molten solution of a single phase superconducting mixture of oxides of Bi, Ca, Sr, and Cu having an atomic ratio of about 2:1:2:2 in a nonreactive flux such as KCl, introducing the substrate, e.g., NdGaO.sub.3, into the molten solution at 850.degree. C., cooling the solution from 850.degree. C. to 830.degree. C. to grow the film and rapidly cooling the substrate to room temperature to maintain the desired single phase, single crystalline film structure.

Pandey, Raghvendra K.↗

DOE OSTI2022

Multi-mode Analysis of Surface Losses in a Superconducting Microwave Resonator in High Magnetic Fields

This paper reports on a surface impedance measurement of a niobium titanium superconducting radio frequency (SRF) cavity in a magnetic field (up to $10\,{\rm T}$). A novel method is employed to decompose the surface resistance contributions of the cylindrical cavity end caps and walls using measurements from multiple $TM$ cavity modes. The results confirm that quality factor degradation of a NbTi SRF cavity in a high magnetic field is primarily from surfaces perpendicular to the field (the cavity end caps), while parallel surface resistances (the walls) remain relatively constant. This result is encouraging for applications needing high Q cavities in strong magnetic fields, such as the Axion Dark Matter eXperiment (ADMX), because it opens the possibility of hybrid SRF cavity construction to replace conventional copper cavities.

43 PARTICLE ACCELERATORS↗

DOE OSTI2018

Electronic, Transport, and Magnetic Properties of La-Doped Ba{sub 1−x}Fe{sub 1.9}Pt{sub 0.1}As{sub 2} (x = 0, 0.4, 0.6, 0.8) Compounds

We briefly reported the structural variation and the nature of superconductivity properties correlating with magnetic and resistivity data of La-doped Ba{sub 1−x}Fe{sub 1.9}Pt{sub 0.1}As{sub 2} compounds. A solid-state reaction method was chosen to prepare bulk-type materials. The peak definition was studied to clarify the crystal structure of the samples, and it was observed that all samples were in ThCr{sub 2}Si{sub 2}-type structures, which is in harmony with similar compositions in the literature. Critical temperatures emphasizing superconductivity states have been clarified using magnetization measurements in the temperature range 5–170 K under magnetic field at 20 Oe, and the obtained results matched with resistivity measurements’ results for consistency of critical temperatures. We obtained a limit doping number for the Ba{sub 1−x}La{sub x}Fe{sub 1.9}Pt{sub 0.1}As{sub 2} samples synthesized by the solid-state reaction method. Increasing La and decreasing Ba amounts in the Ba{sub 1−x}La{sub x}Fe{sub 1.9}Pt{sub 0.1}As{sub 2} samples showed a fluctuation in T{sub c} values with inducing superconductivity. x = 0.6 was determined to have the highest T{sub c} value for the Ba{sub 0.4}La{sub 0.6}Fe{sub 1.9}Pt{sub 0.1}As{sub 2}sample, and a further increment in the amount of La revealed a deterioration in superconductivity. Replacing La with Ba should be the reason for lattice shrinkage, and slightly, the geometric factor was affected by replacing lower radius La with bigger radius Ba in the Ba{sub 0.4}La{sub 0.6}Fe{sub 1.9}Pt{sub 0.1}As{sub 2} compound.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Electromagnetic Response of Superconducting RF Cavities

Recently reported anomalies in frequency shift of order δƒ ~ 0.1–10 kHz for Niobium SRF cavities in a narrow temperature region near T c ≃ 9 K are sensitive to the surface preparation and Nitrogen doping. We developed methods for calculating the surface current response of Nb SRF cavities, as well as the resonant frequency shift and quality factor, as functions of temperature, frequency and disorder based on the Keldysh formulation of the theory for nonequilibrium superconductivity coupled with Maxwell’s theory and boundary conditions for the response functions and electromagnetic field. We show that the anomaly is sensitive to impurity disorder. Our results for the anomaly in the frequency shift are in good agreement with experimental results for Nb with an anisotropic gap on the Fermi surface and inhomogeneous non-magnetic disorder. We also show that the quality factor as a function of the impurity scattering rate is maximum for in SRF cavities with intermediate disorder, ℏ/τΔ~O(1) with the maximum $Q$ decreasing with increasing frequency.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Dynamical tuning of the chemical potential to achieve a target particle number in grand canonical Monte Carlo simulations

We present a method to facilitate Monte Carlo simulations in the grand canonical ensemble given a target mean particle number. The method imposes a fictitious dynamics on the chemical potential, to be run concurrently with the Monte Carlo sampling of the physical system. Corrections to the chemical potential are made according to time-averaged estimates of the mean and variance of the particle number, with the latter being proportional to thermodynamic compressibility. Here, we perform a variety of tests, and in all cases find rapid convergence of the chemical potential—inexactness of the tuning algorithm contributes only a minor part of the total measurement error for realistic simulations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2019

Magnetic and Thermal Design of HTS Quadrupole Magnet for Newly Developed Superconducting Proton Cyclotron Beam Line

A magnetic and thermal design of high-temperature superconducting (HTS) quadrupole magnet for newly developed superconducting proton cyclotron was presented in this research. With superconducting technology, the design can reduce the magnet size and remove the heat loads more efficiently. Calculations are conducted with finite element method (FEM) to study the quadrupole magnet’s magnetic and thermal properties. For the magnet cold-mass and cryostat system, the heat load is mainly generated by conduction and radiation. Multilayer thermal insulation and G10 supports are used to restrict them. The magnetic field distribution in the HTS coils is calculated to consider the critical current degradation of the YBCO tapes. The effects on the field gradient quality in relation to the pole tip profile and end chamfer are analyzed. The sixth multipole component in the integral field can be improved with end chamfer. Finally, a 20 T/m HTS quadrupole magnet with integral field uniformity less than 0.05% out to 75% of the inscribed radius is proposed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Near-field radiative heat transfer between irregularly shaped dielectric particles modeled with the discrete system Green's function method

Near-field radiative heat transfer (NFRHT) between irregularly shaped dielectric particles made of SiO 2 and morphology characterized by Gaussian random spheres is studied. Particles are modeled using the discrete system Green's function (DSGF) approach, which is a volume integral numerical method based on fluctuational electrodynamics. This method is applicable to finite, three-dimensional objects, and all system interactions are defined independent of thermal excitation by a generalized system Green's function. The DSGF method is deemed suitable to model NFRHT between irregularly shaped particles after verification against the analytical solution for chains of two and three SiO 2 spheres. The NFRHT results reveal that geometric irregularity in particles leads to a reduction of the total conductance from that of comparable perfect spheres at vacuum separation distances smaller than the particle size, a regime in which NFRHT is a surface phenomenon. At vacuum separation distances larger than the particle size, NFRHT becomes a volumetric process, and the total conductance between irregularly shaped particles converges to that of comparable perfect spheres. Spectral analysis reveals, however, that particle irregularity leads to damping and broadening of resonances at all separation distances, thereby highlighting the importance of the DSGF method for spectral engineering in the near field. The reduced spectral coherence when particle size is larger than the vacuum separation distance is attributed to coupling of surface phonon-polaritons within the randomly generated, distorted particle features. For particle size smaller than the vacuum separation distance, resonance broadening and damping are linked with the multiple localized surface phonon modes supported by the composite spherical harmonic morphologies of the Gaussian random spheres. In conclusion, this paper has direct implications for thermal management of packed particle systems, with applications in radiative property control, electronics, energy conversion, and nanomanufacturing.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2018

Investigation of New d{sup 0} Half-metallic Heusler Alloy LiCsN{sub 2} Using First-Principle Calculations

Using the self-consistent full-potential linearized augmented plane wave (FPLAPW) method, we predicated a new d{sup 0} half-metallic Heusler compound LiCsN{sub 2} with integer total magnetic moment 4.00 μ B per formula unit based on density functional theory (DFT). Our calculation shows that this alloy has a huge half-metallic gap (1.06 eV) and a wide band gap (4.52 eV). We found the LiCsN{sub 2} alloy is a robust half-metallic material with respect to the lattice compression. It maintains the half-metallic character until the lattice constant is contracted to 6.10 Å. The Curie temperature of LiCsN{sub 2} was estimated to be 6145.4 K within the mean field approximations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2017

Formation and structural phase transition in Co atomic chains on a Cu(775) surface

The formation of Co atomic chains on a Cu(775) surface is investigated by the kinetic Monte Carlo method. It is found that the length of Co atomic chains formed as a result of self-organization during epitaxial growth is a random quantity and its mean value depends on the parameters of the experiment. The existence of two structural phases in atomic chains is detected using the density functional theory. In the first phase, the separations between an atom and its two nearest neighbors in a chain are 0.230 and 0.280 nm. In the second phase, an atomic chain has identical atomic spacings of 0.255 nm. It is shown that the temperature of the structural phase transition depends on the length of the atomic chain.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗