Explanipedia

High-Energy Density Li-Ion Battery Cathode Using Only Industrial Elements Open

Eshaan S. Patheria, P. Guzman, Leah S. Soldner, Michelle D. Qian, Colin T. Morrell , et al. · 2025

Li-ion batteries are crucial for the global energy transition to renewables; however, their scalability is limited by the supply of key elements used in commercial cathodes (e.g., Ni, Mn, Co, P). Therefore, there is an urgent need for next…

Phonon second harmonic generation in NaBr studied by inelastic neutron scattering and computer simulation Open

Vladimir Ladygin, C. N. Saunders, C. M. Bernal-Choban, D. L. Abernathy, Michael E. Manley , et al. · 2025

The phenomenon of second harmonic generation (SHG) was found for phonons in anharmonic NaBr by inelastic neutron scattering. The temperature dependence of this phonon SHG was measured from 300 K to 650 K. At 300 K the second harmonic (SH) …

Atomistic origin of the entropy of melting from inelastic neutron scattering and machine learned molecular dynamics Open

C. M. Bernal-Choban, Vladimir Ladygin, G. E. Granroth, C. N. Saunders, S. H. Lohaus , et al. · 2024

The latent heat, L, is central to melting, but its atomic origin remains elusive. It is proportional to the entropy of fusion, ΔS_fus = L/T_m (T_m is the melting temperature), which depends on changes of atom …

Pressure induced Invar effect in : An experimental study with nuclear resonant scattering Open

P. Guzman, S. H. Lohaus, C. M. Bernal-Choban, Brent Fultz, Jiyong Zhao , et al. · 2024

Pressure-dependent synchrotron x-ray diffraction (XRD), nuclear resonant inelastic x-ray scattering (NRIXS), and nuclear forward scattering (NFS) measurements were made on ⁵⁷Fe₅₅Ni₄₅. XRD measurements were …

Suppression of Transition Metal Dissolution in Mn-Rich Layered Oxide Cathodes with Graphene Nanocomposite Dry Coatings Open

D.M. Boyd, Cullen M. Quine, Jasmina Pasalic, Channing C. Ahn, William West , et al. · 2024

The growing demand for lithium-ion batteries (LIBs) and the reliance on scarce metals in cathode active materials (CAMs) have prompted a search for sustainable alternatives. However, the performance of Mn-rich CAMs formulated with less Co …

High capacity corrosion resistant V-based metal hydride electrodes for rechargeable metal hydride batteries Open

Heng Yang, Nicholas J. Weadock, Brent Fultz, Bryce W. Edwards · 2023

In an aspect, an electrochemical cell comprises: a positive electrode; a negative electrode, said negative electrode having an alloy having a composition comprising V; and an electrolyte; wherein an additive is provided in said electrolyte…

Diffuse Inelastic Neutron Scattering from Anharmonic Vibrations in Cuprite Open

C. N. Saunders, V. V. Ladygin, Dennis Kim, C. M. Bernal-Choban, S. H. Lohaus , et al. · 2023

Atomic vibrational dynamics in cuprite, Cu2O, was studied by inelastic neutron scattering and molecular dynamics (MD) simulations from 10 K to 900 K. Above 300 K, a diffuse inelastic intensity (DII) appeared, obscuring the high-energy phon…

A thermodynamic explanation of the Invar effect Open

S. H. Lohaus, Matthew Heine, P. Guzman, C. M. Bernal-Choban, C. N. Saunders , et al. · 2023

A thermodynamic explanation of the Invar effect (dataset) Open

S. H. Lohaus, Brent Fultz, Matthew Heine, David Broido · 2023

Experimental and computational dataset of Fe-Ni invar (Fe65Ni35) published with the following article: Lohaus, S.H., Heine, M., Guzman, P., Bernal-Choban, C.M., Saunders, C.N., Shen, G., Hellman, O., Broido, D., Fultz, B. A thermo…

A thermodynamic explanation of the Invar effect (dataset) Open

S. H. Lohaus, Brent Fultz, Matthew Heine, David Broido · 2023

Experimental and computational dataset of Fe-Ni invar (Fe65Ni35) published with the following article: Lohaus, S.H., Heine, M., Guzman, P., Bernal-Choban, C.M., Saunders, C.N., Shen, G., Hellman, O., Broido, D., Fultz, B. A thermo…

Nonharmonic contributions to the high-temperature phonon thermodynamics of Cr Open

C. M. Bernal-Choban, Hillary L. Smith, C. N. Saunders, Dennis Kim, L. Mauger , et al. · 2023

Here, phonon densities of states (DOSs) of body-centered cubic chromium were measured by time-of-flight inelastic neutron scattering at temperatures up to 1493 K. Density functional theory calculations with both quasiharmonic (QH) and anha…

Vibrational dynamics in the undercooled liquid of ultra-fragile metallic glasses Open

Hillary L. Smith, C. N. Saunders, C. M. Bernal-Choban, S. H. Lohaus, Colby J. Stoddard , et al. · 2023

Metal hydride alloys with improved rate performance Open

Nicholas J. Weadock, Hongjin Tan, Brent Fultz, Heng Yang · 2023

Methods of preparing improved metal hydride alloy materials are provided. The alloys include a mixture of at least four of vanadium, titanium, nickel, chromium, and iron. The alloy is processed by at least one of thermal and physical treat…

Nanostructured carbon materials for adsorption of methane and other gases Open

Nicholas P. Stadie, Brent Fultz, Channing C. Ahn, Maxwell Murialdo · 2023

Provided are methods for storing gases on porous adsorbents, methods for optimizing the storage of gases on porous adsorbents, methods of making porous adsorbents, and methods of gas storage of optimized compositions, as in systems contain…

Methods for thermodynamic evaluation of battery state of health Open

Rachid Yazami, Joseph P. McMenamin, Yvan Reynier, Brent Fultz · 2023

Described are systems and methods for accurately characterizing thermodynamic and materials properties of electrodes and battery systems and for characterizing the state of health of electrodes and battery systems. Measurement of physical …

Methods and systems for thermodynamic evaluation of battery state of health Open

Rachid Yazami, Joseph P. McMenamin, Yvan Reynier, Brent Fultz · 2023

Described are systems and methods for accurately characterizing thermodynamic and materials properties of electrodes and battery systems and for characterizing the state of health of electrodes and battery systems. Measurement of physical …

Hydrogen Adsorption and Isotope Mixing on Copper-Functionalized Activated Carbons Open

Cullen M. Quine, Hillary L. Smith, Channing C. Ahn, Ariel Hasse-Zamudio, David A. Boyd , et al. · 2022

High-specific surface area (SSA) carbons were functionalized with copper nanoclusters and evaluated as potential hydrogen storage materials. The adsorption and desorption behaviors of the copper-functionalized material and pristine high-SS…

Thermal expansion and phonon anharmonicity of cuprite studied by inelastic neutron scattering and <i>ab initio</i> calculations Open

C. N. Saunders, Dennis Kim, Olle Hellman, Hillary L. Smith, Nicholas J. Weadock , et al. · 2022

Inelastic neutron scattering measurements were performed with a time-of-flight chopper spectrometer to observe phonons in all parts of the Brillouin zone of a single crystal of cuprite Cu₂O. We reduced the experimental data to phonon dispe…

Prediction and observation of intermodulation sidebands from anharmonic phonons in NaBr Open

Yang Shen, C. N. Saunders, C. M. Bernal-Choban, D. L. Abernathy, T. J. Williams , et al. · 2021

A quantum Langevin model, similar to models used recently for optomechanics,\nwas used to predict intermodulation phonon sidebands (IPS). Ab initio\ncalculations of anharmonic phonons in rocksalt NaBr showed these spectral\nfeatures as "ma…

Interface pinning causes the hysteresis of the hydride transformation in binary metal hydrides Open

Nicholas J. Weadock, Peter W. Voorhees, Brent Fultz · 2021

Hydriding and dehydriding transitions in bulk and nanocrystalline binary metal hydrides were studied using the Pd-H model system by measuring pressure-composition isotherms with in situ x-ray diffractometry. Nanocrystalline Pd showed a sma…

Temperature-dependent phonon lifetimes and thermal conductivity of silicon by inelastic neutron scattering and <i>ab initio</i> calculations Open

Dennis Kim, Olle Hellman, Nina Shulumba, C. N. Saunders, Jiao Lin , et al. · 2020

Inelastic neutron scattering on a single crystal of silicon was performed at temperatures from 100 to 1500 K. These experimental data were reduced to obtain phonon spectral intensity at all wave vectors →Q and frequencies ω in the first Br…

Anharmonic Origin of the Giant Thermal Expansion of NaBr Open

Yang Shen, C. N. Saunders, C. M. Bernal-Choban, D. L. Abernathy, Michael E. Manley , et al. · 2020

All phonons in a single crystal of NaBr are measured by inelastic neutron scattering at temperatures of 10, 300, and 700 K. Even at 300 K, the phonons, especially the longitudinal-optical phonons, show large shifts in frequencies and show …

Thermodynamic stability and contributions to the Gibbs free energy of nanocrystalline Open

S. H. Lohaus, Michel B. Johnson, Peter F. Ahnn, C. N. Saunders, Hillary L. Smith , et al. · 2020

The heat capacities of nanocrystalline Ni₃Fe and control materials with larger crystallites were measured from \n0.4–300 K. The heat capacities were integrated to obtain the enthalpy, entropy, and Gibbs free energy and to quantify how the…

Phonon thermodynamics and elastic behavior of GaAs at high temperatures and pressures Open

Jane E. Herriman, Brent Fultz · 2020

The phonons of wurtzite and zinc blende GaAs were calculated at simultaneously elevated temperature and pressure, and elastic constants were calculated as functions of pressure. Pressure caused instabilities of shorter-wavelength transvers…

Temperature dependence of electron-phonon interactions in vanadium Open

F. C. Yang, Olle Hellman, Brent Fultz · 2020

First-principles calculations were used to study the Fermi surface of body-centered cubic vanadium at elevated temperatures. Supercell calculations accounted for effects of thermal atom displacements on band energies, and band unfolding wa…

An International Laboratory Comparison Study of Volumetric and Gravimetric Hydrogen Adsorption Measurements Open

Katherine E. Hurst, Thomas Gennett, Jesse Adams, Mark D. Allendorf, Rafael Balderas‐Xicohténcatl , et al. · 2019

In order to determine a material's hydrogen storage potential, capacity measurements must be robust, reproducible, and accurate. Commonly, research reports focus on the gravimetric capacity, and often times the volumetric capacity is not r…

High-Pressure Hydrogen Adsorption on a Porous Electron-Rich Covalent Organonitridic Framework Open

Maxwell Murialdo, Nicholas J. Weadock, Yiqun Liu, Channing C. Ahn, Sarah E. Baker , et al. · 2019

We report that a porous, electron-rich, covalent, organonitridic framework (PECONF-4) exhibits an unusually high hydrogen uptake at 77 K, relative to its specific surface area. Chahine's rule, a widely cited heuristic for hydrogen adsorpti…

Design and Synthesis of Materials with High Capacities for Hydrogen Physisorption Open

Brent Fultz · 2018

Slit pore or planar geometries are the optimal morphology for adsorbents. Our initial effort was to explore single layer graphene as the ideal platform for adsorbents. As literature processes for graphene synthesis proved unreliable in gen…

Phonon thermodynamics and elastic behavior of GaN at high temperatures and pressures Open

Jane E. Herriman, Olle Hellman, Brent Fultz · 2018

The effects of temperature and pressure on the phonons of GaN were calculated for both the wurtzite and zinc-blende structures. In this work, the quasiharmonic approximation (QHA) gave reasonable results for the temperature dependence of t…

Temperature dependence of phonons in Open

Hillary L. Smith, Yang Shen, Dennis Kim, F. C. Yang, C. P. Adams , et al. · 2018

Inelastic neutron scattering was used to measure phonon dispersions in a single crystal of FeGe₂ with the C16 structure at 300, 500, and 635 K. Phonon densities of states (DOS) were also measured on polycrystalline FeGe₂

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