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At least 19 records

Determination of the structure of lithium niobosilicate glasses by molecular dynamics simulation with a new Nb-O potential

A partial charge empirical potential for the Nb-O pair has been developed based on existing parameters of other pairs in a Teter potential to enable molecular dynamics simulations of both lithium niobate crystal and lithium niobosilicate glasses. The developed potential is capable of describing structural features of lithium niobosilicate glasses in a wide composition range, including niobium coordination number and bond length, density, bond angle distribution, polyhedral distribution and fraction of bridging oxygen. Furthermore, the results obtained using this new potential show good agreement with experimental data of density and structure from Raman spectroscopy of lithium niobosilicate glasses and X-ray absorption spectroscopy near Nb K-edge.

36 MATERIALS SCIENCE↗

In-situ transmission electron microscopy investigation on surface oxides thermal stability of niobium

Niobium is commonly used for superconducting quantum systems as readout resonators, capacitors, and interconnects. Structural defects at the Nb/Si and air/Nb interface may be a major source of two-level systems (TLS), which are detrimental to the device's coherence time. Thus, identifying and understanding the microscopic origin of possible TLS in Nb-based devices and their relationship to processing is key to superconducting qubit performance improvement. Here this work studied the structure and thermal stability of surface oxide on physical vapor deposited Nb films on Si wafers, using aberration-corrected (scanning) transmission electron microscopy and spectroscopy. Here, all Nb films exhibit columnar growth with strong [110] textures. After in-situ heating of the heterostructure at 360 °C inside the microscope, the initial amorphous niobium surface oxides decompose into face-centered cubic Nb nanograins in the amorphous Nb-O matrix, which may reduce microwave dissipation. Despite changes in the microstructure and chemistry of the niobium oxide surface layer due to heat treatment, the interface between the Nb and the surface oxide layer remains almost unchanged. Our comprehensive study of the Nb surface oxide decomposition mechanism may guide future superconducting qubit device optimization through interfacial scattering center and TLS minimization.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Phase-field modeling of dislocation–interstitial interactions

The mechanical behavior of body-centered cubic (BCC) materials can be dramatically affected by the presence of interstitial solute atoms. Here we present a new phase-field dislocation dynamics formulation to include the diffusion of interstitials. Short-range interactions are accounted for by a concentration-dependent lattice energy, and long-range interactions are accounted for by modifications to the elastic energy. The interstitial diffusion law introduces gradients that require methods for minimizing Gibbs oscillations, which is done via a modified Green’s function. The formulation is general to any solute-solvent system and is applied here to Nb-O as a model system, whose interstitial parameters are obtained from ab initio calculations. The effect of O on the core structures of Nb edge and screw dislocations is calculated. The diffusion of O to form interstitial atmospheres around dislocation cores is simulated, as well as the critical stresses required for dislocations to break away or cross slip from these atmospheres. Future applications of the method to simulate complex interstitial embrittlement mechanisms are discussed.

36 MATERIALS SCIENCE↗

Correlating Nb-SRF Surface Processing with Evolution of Surface Electronic States

The few nanometers of the surface exposed to RF field plays a major role in defining the RF performance of superconducting cavities. Over the past two decades, several pioneering surface treatment and processing methods have emerged, enabling remarkable improvements in cavity performance by simultaneously achieving high Q with increasing Eacc. These processing methods include: thermal treatment under ultra-high vacuum (UHV) conditions across lo¬¬¬¬¬¬¬w-, mid-, and high-temperature ranges and high temperature treatments under controlled N2 atmosphere. These processes also produce distinct surface oxide configurations with different valence states, thicknesses, and uniformity, as well as different oxygen concentration profiles in bulk Nb. In this work, we are trying to understand how do surface-processing methods and the resulting oxide/oxygen profiles affect the electronic structure of surface and the mechanism of superconductivity? With the help of Fermilab’s in-house X-ray photoemission facility and, in collaboration with the synchrotron-based angle-resolved photoemission (ARPES) facility at Argonne National Laboratory, we are investigating how the valence band structure and density of states (DoS) near the Fermi level modify with different surface treatments. Our observations show that different surface-processing methods lead to distinct evolutions of the valence-band states near the Fermi level during the superconducting transition. This behavior suggests variations in Nb-O orbital hybridizations and points towards the possibility of different underlying mechanisms of superconductivity governed by the surface chemistry and oxide configuration. We also correlate these distinct superconducting mechanisms with RF cavity performance, specifically focusing on measured surface resistance, the nature of the Q-slope, and quench fields observed in SRF measurements. These results will enable us to identify the potential limiting factors and relevant controllable parameters that can be further optimized to improve the performance of SRF cavities.

Tripathi, Malvika [Fermilab]↗

Correlating Surface Processing of Nb Superconducting RF Cavities with the Evolution of Surface Electronic States

Superconducting-radio frequency (RF) cavities provide an efficient way to accelerate particle beams with extremely high acceleration gradients while generating very small power dissipation. The few nanometers of the surface play a critical role in defining the RF performance of superconducting Nb based cavities. Over the past two decades, several pioneering surface treatment and processing methods have emerged, enabling remarkable improvements in superconducting cavity performance by simultaneously achieving high quality factors with increasing maximum acceleration gradients. These processing approaches include chemical polishing, distinct multi-step thermal treatments under ultra-high vacuum (UHV) conditions over low to high temperature regimes, as well as high-temperature treatments under controlled nitrogen atmospheres. Beyond their macroscopic impact on RF performance, these methods produce distinct surface oxide configurations characterized by different valence states, oxide thicknesses, chemical uniformity, and oxygen concentration profiles extending into the near-surface bulk of niobium. In this work, we are trying to understand how the surface-processing methods and the resulting oxide/oxygen profiles affect the electronic structure of surface and the mechanism of superconductivity. Using a combination of X-ray photoemission and X-ray absorption spectroscopies, we investigate how the valence-band structure and the electronic density of states (DoS) near the Fermi level evolve under different surface treatments. By employing tunable photon energies across multiple elemental absorption edges, we use resonant photoemission to disentangle and identify the elemental contributions to specific valence-band features. Our observations show that different surface-processing methods lead to distinct temperature evolutions of the DoS and valence-band states near the Fermi level. Our results suggest variations in different Nb-O orbital hybridizations in distinct processes and point towards the possibility of different underlying mechanisms of superconductivity governed by surface chemistry and oxide configuration. We also correlate these distinct superconducting mechanisms with RF cavity performance, specifically focusing on measured surface resistance, the nature of the Q-slope, and quench fields observed in superconducting RF measurements. These results will enable us to identify the potential limiting factors and relevant controllable parameters that can be further optimized to improve the performance of superconducting RF cavities.

Tripathi, Malvika [Fermilab] (ORCID:00000001989251↗

Materials Data on Nb2O5 by Materials Project

Nb2O5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Nb5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nb–O bond distances ranging from 1.90–2.43 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on Nb2O5 by Materials Project

Nb2O5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–33°. There are a spread of Nb–O bond distances ranging from 1.80–2.26 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on NbO by Materials Project

NbO crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nb2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Nb–O bond lengths are 2.13 Å. O2- is bonded in a square co-planar geometry to four equivalent Nb2+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on NbO2 by Materials Project

NbO2 is Molybdenite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two NbO2 sheets oriented in the (0, 0, 1) direction. Nb4+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Nb–O bond lengths are 2.10 Å. O2- is bonded in a distorted T-shaped geometry to three equivalent Nb4+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on NbO2 by Materials Project

NbO2 is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Nb4+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are two shorter (2.04 Å) and four longer (2.10 Å) Nb–O bond lengths. O2- is bonded in a distorted T-shaped geometry to three equivalent Nb4+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on NbO by Materials Project

NbO is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nb2+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.26 Å. O2- is bonded to six equivalent Nb2+ atoms to form a mixture of edge and corner-sharing ONb6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗

Materials Data on Nb4O5 by Materials Project

Nb4O5 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Nb+2.50+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing NbO5 square pyramids. There are a spread of Nb–O bond distances ranging from 2.11–2.23 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Nb+2.50+ atoms to form a mixture of distorted edge and corner-sharing ONb4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Nb+2.50+ atoms to form a mixture of distorted edge and corner-sharing ONb4 tetrahedra.

36 MATERIALS SCIENCE↗

Materials Data on NbO2 by Materials Project

NbO2 is zeta iron carbide-like structured and crystallizes in the tetragonal I4_1 space group. The structure is three-dimensional. there are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 32–58°. There are a spread of Nb–O bond distances ranging from 1.95–2.21 Å. In the second Nb4+ site, Nb4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 32–58°. There are a spread of Nb–O bond distances ranging from 1.95–2.21 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb4+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on Nb2O5 by Materials Project

Nb2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–57°. There are a spread of Nb–O bond distances ranging from 1.82–2.27 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on NbO by Materials Project

NbO crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one NbO ribbon oriented in the (0, 0, 1) direction. Nb2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Nb–O bond lengths are 1.94 Å. O2- is bonded in a linear geometry to two equivalent Nb2+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on NbO2 by Materials Project

NbO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 9–29°. There are a spread of Nb–O bond distances ranging from 1.96–2.27 Å. In the second Nb4+ site, Nb4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 9–33°. There are a spread of Nb–O bond distances ranging from 1.89–2.39 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Nb4+ atoms. In the fourth O2- site, O2- is bonded to four Nb4+ atoms to form a mixture of distorted corner and edge-sharing ONb4 trigonal pyramids.

36 MATERIALS SCIENCE↗

Materials Data on NbO2 by Materials Project

NbO2 is trigonal omega-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Nb4+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are four shorter (2.04 Å) and two longer (2.18 Å) Nb–O bond lengths. O2- is bonded in a T-shaped geometry to three equivalent Nb4+ atoms.

36 MATERIALS SCIENCE↗