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Articles 1 - 16 of 16
Full-Text Articles in Physics
Machine Learning Strategies For Potential Development In High-Entropy Driven Nickel-Based Superalloys, Marium Mostafiz Mou
Machine Learning Strategies For Potential Development In High-Entropy Driven Nickel-Based Superalloys, Marium Mostafiz Mou
MSU Graduate Theses
In this study, I developed Deep Learning interatomic potentials to model a multi-phase and multi-component system of Ni-based Superalloys. The system has up to three major phase constituents, namely Gamma, Gamma Prime, and Transition-metal rich Carbide. I utilized invariant scalar-based and/or equivariant, tensor-based neural network (NN) approach as implemented in DEEPMD, NEQUIP/ALLEGRO codes, respectively, and Moment Tensor Potential (MTP). For the training and validation sets, I employed the ab-initio molecular dynamics (AIMD) trajectory results and ground state DFT calculations, including the energy, force, and virial database from highly diverse compositions, temperatures, and pressures following a “High Entropy Strategy.” The Deep …
Symmetry And Magnetism In Ni9te6 Clusters Ligated By Co Or Phosphine Ligands, Arthur C. Reber, Vikas Chauhan, Shiv N. Khanna
Symmetry And Magnetism In Ni9te6 Clusters Ligated By Co Or Phosphine Ligands, Arthur C. Reber, Vikas Chauhan, Shiv N. Khanna
Physics Publications
The removal of a single ligand from the magnetic Ni9Te6(L)(8) (L = P(CH3)(3), CO) clusters is found to quench the magnetic moment. The reduction in magnetic moment is caused by a geometric deformation of the Ni9Te6 core that breaks the octahedral symmetry of the cluster. This effect is observed in both the CO and phosphine based ligands. The octahedral symmetry bare cluster is also found to have a large magnetic moment. These results highlight the dilemma faced by magnetic ligand protected clusters whose symmetry has been broken: whether to break the spin symmetry as in Hund's rules or to break …
High-Throughput Screening Of Shape Memory Alloy Thin-Film Spreads Using Nanoindentation, Arpit Dwivedi, Thomas Wyrobek, Oden Warren, Jason Hattrick-Simpers, Olubenga Famodu, Ichiro Takeuchi
High-Throughput Screening Of Shape Memory Alloy Thin-Film Spreads Using Nanoindentation, Arpit Dwivedi, Thomas Wyrobek, Oden Warren, Jason Hattrick-Simpers, Olubenga Famodu, Ichiro Takeuchi
Jason R. Hattrick-Simpers
We have demonstrated the utility of nanoindentation as a rapid characterization tool for mapping shape memoryalloy compositions in combinatorial thin-film libraries. Nanoindentation was performed on Ni–Mn–Al ternary composition spreads. The indentation hardness and the reduced elastic modulus were mapped across a large fraction of the ternary phase diagram. The large shape memoryalloy composition region, located around the Heusler composition (Ni2MnAl), was found to display significant departure in these mechanical properties from the rest of the composition spread. In particular, the modulus and the hardness values are lower for the martensite region than those of the rest of the phase diagram.
Evidence For Magnetic Clusters In Ni₁₋ₓvₓ Close To The Quantum Critical Concentration, R. Wang, S. Ubaid-Kassis, A. Schroeder, P. J. Baker, F. L. Pratt, S. J. Blundell, T. Lancaster, I. Franke, J. S. Möller, Thomas Vojta
Evidence For Magnetic Clusters In Ni₁₋ₓvₓ Close To The Quantum Critical Concentration, R. Wang, S. Ubaid-Kassis, A. Schroeder, P. J. Baker, F. L. Pratt, S. J. Blundell, T. Lancaster, I. Franke, J. S. Möller, Thomas Vojta
Physics Faculty Research & Creative Works
The d-metal alloy Ni1-xVx undergoes a quantum phase transition from a ferromagnetic ground state to a paramagnetic ground state as the vanadium concentration x is increased. We present magnetization, ac-susceptibility and muon-spin relaxation data at several vanadium concentrations near the critical concentration xc ~ 11.6 % at which the onset of ferromagnetic order is suppressed to zero temperature. Below xc, the muon data reveal a broad magnetic field distribution indicative of a long-range ordered ferromagnetic state with spatial disorder. We show evidence of magnetic clusters in the ferromagnetic phase and close to the phase …
Structural And Magnetic Properties Of La₀.₇Sr₀.₃Mn₁₋ₓniₓo₃ (X ≤ 0.4), Thomas F. Creel, Jinbo Yang, Mehmet Kahveci, Satish K. Malik, Sylvio Quezado, Oran Allan Pringle, William B. Yelon, William Joseph James
Structural And Magnetic Properties Of La₀.₇Sr₀.₃Mn₁₋ₓniₓo₃ (X ≤ 0.4), Thomas F. Creel, Jinbo Yang, Mehmet Kahveci, Satish K. Malik, Sylvio Quezado, Oran Allan Pringle, William B. Yelon, William Joseph James
Physics Faculty Research & Creative Works
We have studied the structural and magnetic properties of La0.7Sr0.3Mn1-xNixO3 (x = 0.05, 0.1, 0.20, 0.30, and 0.40) perovskites using x-ray and neutron diffraction and magnetic measurements. Our data consist of neutron (γ = 1.479Å) and x-ray (γ = 1.5481Å; Cu Kα) powder diffraction and magnetization measurements. We previously suggested these systems transition from ferromagnetic to antiferromagnetic ordering with the intermediate concentrations containing coexisting domains of ferromagnetically and antiferromagnetically ordered states. Upon further detailed examination, we find that the samples are homogeneous and that neutron data can be fitted to a …
Atomic And Electronic Structure Of A Ligand-Protected Bimetallic Nanocluster, Ag4ni2(Dmsa)4, Anthony F. Pedicini
Atomic And Electronic Structure Of A Ligand-Protected Bimetallic Nanocluster, Ag4ni2(Dmsa)4, Anthony F. Pedicini
Theses and Dissertations
An important direction in nanoscale science is to synthesize materials whereby atomic clusters serve as the building blocks. Properties of these clusters can be controlled through size and composition, and such an approach offers a pathway toward designing larger, customized materials. One way to stabilize such materials is through the use of ligated clusters. Ag4Ni2(DMSA)4 is one such cluster, the first with a bimetallic core, and has been stabilized by the experimental group of A. Sen at The Pennsylvania State University. The theoretical studies undertaken in this thesis were directed toward providing information on the atomic structure, nature of electronic …
Finite-Difference Time-Domain Modeling Of Nickel Nanorods, Joseph Steele Parris
Finite-Difference Time-Domain Modeling Of Nickel Nanorods, Joseph Steele Parris
Theses and Dissertations
Theoretical and experimental plasmonics is a growing field as a method to create near fields at sub-wavelength distances. In this thesis, a finite-difference time-domain method is used to simulate electromagnetic waves onto a thin film that present of nickel nanorods with sharp apexes. The absorbed, transmitted, and reflected fields were shown to depend linearly on silver film thickness and nanotip length. The electric field is visualized along the tip to show strong charge density along the base of the tip’s apex and how that density changes for wavelength, metal, and source tilt. Lastly, the study shows gold film on the …
Core-Level Spectroscopy Of The Ni/W(110) Interface: Correlation Of W Interfacial Core Levelshifts With First-Layer Ni Phases, D. Mark Riffe, R. T. Franckowiak, N. D. Shinn, B. Kim, K. J. Kim, T. H. Kang
Core-Level Spectroscopy Of The Ni/W(110) Interface: Correlation Of W Interfacial Core Levelshifts With First-Layer Ni Phases, D. Mark Riffe, R. T. Franckowiak, N. D. Shinn, B. Kim, K. J. Kim, T. H. Kang
All Physics Faculty Publications
We have measured W 4f7/2 core-level photoemission spectra from W(1 1 0) in the presence of Ni overlayers, from ∼0.2 to ∼3 monolayers. Interfacial core-level shifts associated with first-layer Ni phases have been identified: −230 ± 15 meV for the 1 × 1 pseudomorphic phase and −70 ± 7 meV for the 7 × 1 close-packed commensurate phase. At higher Ni coverages the interfacial core-level shift is −100 ± 10 meV. These shifts are analyzed using the partial-shift model of Nilsson et al. [Phys. Rev. B 38 (1988) 10357]; the analysis indicates that the difference in binding energies between …
High-Throughput Screening Of Shape Memory Alloy Thin-Film Spreads Using Nanoindentation, Arpit Dwivedi, Thomas J. Wyrobek, Oden L. Warren, Jason R. Hattrick-Simpers, Olubenga O. Famodu, Ichiro Takeuchi
High-Throughput Screening Of Shape Memory Alloy Thin-Film Spreads Using Nanoindentation, Arpit Dwivedi, Thomas J. Wyrobek, Oden L. Warren, Jason R. Hattrick-Simpers, Olubenga O. Famodu, Ichiro Takeuchi
Faculty Publications
We have demonstrated the utility of nanoindentation as a rapid characterization tool for mapping shape memoryalloy compositions in combinatorial thin-film libraries. Nanoindentation was performed on Ni–Mn–Al ternary composition spreads. The indentation hardness and the reduced elastic modulus were mapped across a large fraction of the ternary phase diagram. The large shape memoryalloy composition region, located around the Heusler composition (Ni2MnAl), was found to display significant departure in these mechanical properties from the rest of the composition spread. In particular, the modulus and the hardness values are lower for the martensite region than those of the rest of the …
Optical Properties And Application Of Uranium-Based Thin Films For The Extreme Ultraviolet And Soft X-Ray Region, Richard L. Sandberg, David D. Allred, Shannon Lunt, Marie K. Urry, R. Steven Turley
Optical Properties And Application Of Uranium-Based Thin Films For The Extreme Ultraviolet And Soft X-Ray Region, Richard L. Sandberg, David D. Allred, Shannon Lunt, Marie K. Urry, R. Steven Turley
Faculty Publications
Uranium oxide and uranium nitride thin films reflect significantly more than all previously known/standard reflectors (e.g., nickel, gold, and iridium) for most of the 4-10 nm range at low angles of incidence. This work includes measurements of the EUV/soft x-ray (2-20 nm) reflectance of uranium-based thin films (~20 nm thick) and extraction of their optical constants (d and ?). We report the reflectances at 5, 10, and 15 degrees grazing incidence of air-oxidized sputtered uranium, reactively sputtered (O2) uranium oxide, and reactively sputtered (N2) uranium nitride thin films measured at Beamline 6.3.2 at the Advanced Light Source (ALS) at Lawrence …
Experimental Investigation Of Steel Corrosion In Lead Bismuth Eutectic (Lbe): Characterization, Species Identification, And Chemical Reactions, John Farley, Dale L. Perry, Allen L. Johnson
Experimental Investigation Of Steel Corrosion In Lead Bismuth Eutectic (Lbe): Characterization, Species Identification, And Chemical Reactions, John Farley, Dale L. Perry, Allen L. Johnson
Transmutation Sciences Materials (TRP)
The goal of the present research is to achieve a basic understanding of corrosion of steels by Lead Bismuth Eutectic (LBE). Liquid LBE is under consideration in the transmuter as both a spallation target and as a blanket coolant. There have been previous studies of LBE, especially by the Russians, who have over 80 reactor-years experience with LBE coolant in their Alpha-class submarine reactors. The Russians found that the presence of small amounts (ppm) of oxygen in the LBE significantly reduced corrosion. However, a fundamental understanding and verification of its role in the corrosion of steels is still very incomplete. …
Third Quarter Report, Covering January Through March 2002, John Farley
Third Quarter Report, Covering January Through March 2002, John Farley
Transmutation Sciences Materials (TRP)
Progress from June 2001-November 2001 was presented at the winter meeting of the American Nuclear Society in Reno (November 12-15, 2001), and incorporated into a refereed conference proceeding. A copy of the refereed conference proceeding has been provided to Tony Hechanova. In brief, the paper described the new program to examine the corrosive effects of lead-bismuth eutectic (LBE) on steels. We employed various types of surface studies (Scanning Electron Microscope [SEM], and X-ray Photoelectron Spectrometry [XPS]) to examine steel samples that had been exposed to LBE for various lengths of time at various temperatures. The goal is to understand the …
Analysis Of Corrosion Of Steel By Lead Bismuth Eutectic, John Farley, Dale L. Perry
Analysis Of Corrosion Of Steel By Lead Bismuth Eutectic, John Farley, Dale L. Perry
Transmutation Sciences Materials (TRP)
We examined stainless samples that were exposed to LBE in experiments conducted by the Russians, under contract to Los Alamos. We examined both corroded and uncorroded samples using the Scanning Electron Microscope (SEM), the Energy Dispersive X-Ray (EDAX) Spectroscopy, and the X-ray Photoelectron Spectrometer (XPS). We found that the surface of the corroded sample is covered by oxygen-containing compounds, presumably mostly iron oxide. In samples exposed for shorter times or lower temperatures, we found that some areas were covered by an oxide layer, and some areas was uncovered. We found that the level of Cr in the uncovered area is …
The Slater–Pauling Curve: First Principles Calculations Of The Moments Of Fe1 − C Ni C And V1 − C Fe C, Duane Johnson, F. Pinski, J. Staunton
The Slater–Pauling Curve: First Principles Calculations Of The Moments Of Fe1 − C Ni C And V1 − C Fe C, Duane Johnson, F. Pinski, J. Staunton
Duane D. Johnson
We have performed calculations of the electronic structure of the random substitutional alloys Fe1−c Ni c and V1−c Fe c using the spin‐polarized, self‐consistent Korringa–Kohn–Rostoker coherent‐potential approximation (KKR‐CPA) method. This is a first principles method based on spin density functionaltheory and a local spin density approximation for the exchange and correlation functional. For fcc Fe1−c Ni c , a range of volumes were considered for 0.25
Interaction Between Magnetic And Compositional Order In Ni‐Rich Ni C Fe1−C Alloys (Invited), J. B. Staunton, Duane D. Johnson, B. L. Gyorffy
Interaction Between Magnetic And Compositional Order In Ni‐Rich Ni C Fe1−C Alloys (Invited), J. B. Staunton, Duane D. Johnson, B. L. Gyorffy
Duane D. Johnson
We have developed a first‐principles electronic theory of concentration fluctuations in spin polarized binary alloys. It is a mean field theory of the state of compositional order and it is based on the local spin density (LSD) approximation for describing the electrons. The usual averages over the statistical mechanical ensemble are carried out with the aid of the self‐consistent Korringe–Kohn–Rostoker coherent‐potential approximation (SCF‐KKR‐CPA). To illustrate the main consequences of the theory we study the compositional short‐range order in the Ni c Fe1−c alloy system. We find that the ordering energy is almost entirely of magnetic origin.
Self‐Consistent Electronic Structure Of Disordered Fe0.65ni0.35, Duane D. Johnson, F. J. Pinski, G. M. Stocks
Self‐Consistent Electronic Structure Of Disordered Fe0.65ni0.35, Duane D. Johnson, F. J. Pinski, G. M. Stocks
Duane D. Johnson
We present the results of the first a b i n i t i o calculation of the electronic structure of the disordered alloy Fe0.65Ni0.35. The calculation is based on the multiple‐scattering coherent‐potential approach (KKR‐CPA) and is fully self‐consistent and spin polarized. Magnetic effects are included within local‐spin‐density functional theory using the exchange‐correlation function of Vosko–Wilk–Nusair. The most striking feature of the calculation is that electrons of different spins experience different degrees of disorder. The minority spin electrons see a very large disorder, whereas the majority spin electrons see little disorder. Consequently, the minority spin density of states is smooth …