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Full-Text Articles in Physics

Origin Of Spin Gapless Semiconductor Behavior In Cofecrga: Theory And Experiment, Lakhan Bainsla, A. I. Mallick, M. Manivel Raja, A. A. Coelho, A. K. Nigam, Duane D. Johnson, Aftab Alam, K. G. Suresh Jul 2015

Origin Of Spin Gapless Semiconductor Behavior In Cofecrga: Theory And Experiment, Lakhan Bainsla, A. I. Mallick, M. Manivel Raja, A. A. Coelho, A. K. Nigam, Duane D. Johnson, Aftab Alam, K. G. Suresh

Ames Laboratory Publications

Despite a plethora of materials suggested for spintronic applications, a new class of materials has emerged, namely spin gapless semiconductors (SGS), which offers potentially more advantageous properties than existing ones. These magnetic semiconductors exhibit a finite band gap for one spin channel and a closed gap for the other. Here, supported by electronic-structure calculations, we report evidence of SGS behavior in equiatomic quaternary CoFeCrGa, having a cubic Heusler (prototype LiMgPdSn) structure but exhibiting chemical disorder (DO3 structure). CoFeCrGa is found to transform from SGS to half-metallic phase under pressure, which is attributed to unique electronic-structure features. The saturation magnetization (MS ...


Atomic Short-Range Order And Incipient Long-Range Order In High-Entropy Alloys, Prashant Signh, Andrei V. Smirnov, Duane D. Johnson Jun 2015

Atomic Short-Range Order And Incipient Long-Range Order In High-Entropy Alloys, Prashant Signh, Andrei V. Smirnov, Duane D. Johnson

Ames Laboratory Publications

Within density-functional theory, we apply an electronic-structure-based thermodynamic theory to calculate short-ranged order (SRO) in homogeneously disordered substitutional N-component alloys, and its electronic origin. Using the geometric properties of an (N−1) simplex that describes the Gibbs (compositional) space, we derive the analytic transform of the SRO eigenvectors that provides a unique description of high-temperature SRO in N-component alloys and the incipient low-temperature long-range order. We apply the electronic-based thermodynamic theory and the new general analysis to ternaries (A1 Cu-Ni-Zn and A2 Nb-Al-Ti) for validation, and then to quinary Al-Co-Cr-Fe-Ni high-entropy alloys for predictive assessment.


Specific Heat Investigation For Line Nodes In Heavily Overdoped Ba1−Xkxfe2as2, J. S. Kim, G. R. Stewart, Yong Liu, Thomas A. Lograsso Jun 2015

Specific Heat Investigation For Line Nodes In Heavily Overdoped Ba1−Xkxfe2as2, J. S. Kim, G. R. Stewart, Yong Liu, Thomas A. Lograsso

Ames Laboratory Publications

Previous research has found that the pairing symmetry in the iron-based superconductor Ba1−xKxFe2As2 changes from nodeless s wave near optimally doped, x≈0.4−0.55 and Tc>30K, to nodal (either d wave or s wave) at the pure end point, x=1 and Tc<4K. Intense theoretical interest has been focused on this possibility of changing pairing symmetry, where in the transition region both order parameters would be present and time-reversal symmetry would be broken. Here we report specific heat measurements in zero and applied magnetic fields down to 0.4 K of three individual single crystals, free of low-temperature magnetic anomalies, of heavily overdoped Ba1−xKxFe2As2,x=0.91, 0.88, and 0.81. The values for Tcmid are 5.6, 7.2, and 13 K and for Hc2≈4.5, 6, and 20 T, respectively. The data can be analyzed in a two-gap scenario, Δ2/Δ1≈4, with the magnetic field dependence of γ(=C/TasT→0) showing an anisotropic “S-shaped” behavior vs H, with the suppression of the lower gap by 1 T and γ≈H1/2 overall. Although such a nonlinear γ vs H is consistent with deep minima or nodes in the gap structure, it is not clear evidence for one, or both, of the gaps being nodal in these overdoped samples. Thus, following the established theoretical analysis of the specific heat of d-wave cuprate superconductors containing line nodes, we present the specific heat normalized by H1/2 plotted vs T/H1/2 of these heavily overdoped Ba1−xKxFe2As2 samples which—thanks to the absence of magnetic impurities in our sample—convincingly shows the expected scaling for line node behavior for the larger gap for all three compositions. There is, however, no clear observation of the nodal behavior C∝αT2 in zero field at low temperatures, with α≤2mJ/molK3 being consistent with the data. This, together with the scaling, leaves open the possibility of extreme anisotropy in a nodeless larger gap, Δ2, such that the scaling works for fields above 0.25–0.5 T (0.2–0.4 K in temperature units), where this is an estimate for the size of the deep minima in the Δ2∼20−25K gap. Therefore, the location of the change from nodeless to nodal gaps between optimally doped and heavily overdoped Ba1−xKxFe2As2 based on the present work may be closer to the KFe2As2 end point than x=0.91.


Platinum Nanoparticle During Electrochemical Hydrogen Evolution: Adsorbate Distribution, Active Reaction Species, And Size Effect, Teck L. Tan, Lin-Lin Wang, Jia Zhang, Duane D. Johnson, Kewu Bai Mar 2015

Platinum Nanoparticle During Electrochemical Hydrogen Evolution: Adsorbate Distribution, Active Reaction Species, And Size Effect, Teck L. Tan, Lin-Lin Wang, Jia Zhang, Duane D. Johnson, Kewu Bai

Ames Laboratory Publications

For small Pt nanoparticles (NPs), catalytic activity is, as observed, adversely affected by size in the 1–3 nm range. We elucidate, via first-principles-based thermodynamics, the operation H* distribution and cyclic voltammetry (CV) during the hydrogen evolution reaction (HER) across the electrochemical potential, including the underpotential region (U ≤ 0) that is difficult to assess in experiment. We consider multiple adsorption sites on a 1 nm Pt NP model and show that the characteristic CV peaks from different H* species correspond well to experiment. We next quantify the activity contribution from each H* species to explain the adverse effect of size ...


Morphological Transformations In The Magnetite Biomineralizing Protein Mms6 In Iron Solutions: A Small-Angle X‑Ray Scattering Study, Honghu Zhang, Xunpei Liu, Shuren Feng, Wenjie Wang, Klaus Schmidt-Rohr, Mufit Akinc, Marit Nilsen-Hamilton, David Vaknin, Surya K. Mallapragada Feb 2015

Morphological Transformations In The Magnetite Biomineralizing Protein Mms6 In Iron Solutions: A Small-Angle X‑Ray Scattering Study, Honghu Zhang, Xunpei Liu, Shuren Feng, Wenjie Wang, Klaus Schmidt-Rohr, Mufit Akinc, Marit Nilsen-Hamilton, David Vaknin, Surya K. Mallapragada

Chemical and Biological Engineering Publications

Magnetotactic bacteria that produce magnetic nanocrystals of uniform size and well-defined morphologies have inspired the use of biomineralization protein Mms6 to promote formation of uniform magnetic nanocrystals in vitro. Small angle X-ray scattering (SAXS) studies in physiological solutions reveal that Mms6 forms compact globular threedimensional (3D) micelles (approximately 10 nm in diameter) that are, to a large extent, independent of concentration. In the presence of iron ions in the solutions, the general micellar morphology is preserved, however, with associations among micelles that are induced by iron ions. Compared with Mms6, the m2Mms6 mutant (with the sequence of hydroxyl/carboxyl containing ...


Nudged-Elastic Band Method With Two Climbing Images: Finding Transition States In Complex Energy Landscapes, Nikolai A. Zarkevich, Duane D. Johnson Jan 2015

Nudged-Elastic Band Method With Two Climbing Images: Finding Transition States In Complex Energy Landscapes, Nikolai A. Zarkevich, Duane D. Johnson

Ames Laboratory Publications

The nudged-elastic band (NEB) method is modified with concomitant two climbing images (C2-NEB) to find a transition state (TS) in complex energy landscapes, such as those with a serpentine minimal energy path (MEP). If a single climbing image (C1-NEB) successfully finds the TS, then C2-NEB finds it too. However, improved stability of C2-NEB makes it suitable for more complex cases, where C1-NEB misses the TS because the MEP and NEB directions near the saddle point are different. Generally, C2-NEB not only finds the TS, but also guarantees, by construction, that the climbing images approach it from the opposite sides along ...


Effects Of Zn Additions To Highly Magnetoelastic Fega Alloys, Thomas A. Lograsso, Nicholas J. Jones, Deborah L. Schlagel, Gabriela Petculescu, Marilyn Wun-Fogle, James B. Restorff, Arthur E. Clark, Kristi B. Hathaway Jan 2015

Effects Of Zn Additions To Highly Magnetoelastic Fega Alloys, Thomas A. Lograsso, Nicholas J. Jones, Deborah L. Schlagel, Gabriela Petculescu, Marilyn Wun-Fogle, James B. Restorff, Arthur E. Clark, Kristi B. Hathaway

Ames Laboratory Publications

Fe1−xMx (M = Ga, Ge, Si, Al, Mo and x ∼ 0.18) alloys offer an extraordinary combination ofmagnetoelasticity and mechanical properties. They are rare-earth-free, can be processed using conventional deformation techniques, have high magnetic permeability, low hysteresis, and low magnetic saturation fields, making them attractive for device applications such as actuators and energy harvesters. Starting with Fe-Ga as a reference and using a rigid-band-filling argument, Zhang et al. predicted that lowering the Fermi level by reducing the total number of electrons could enhance magnetoelasticity. To provide a direct experimental validation for Zhang's hypothesis, elemental additions with lower-than-Ga valence are ...


Rhombohedral Magnetostriction In Dilute Iron (Co) Alloys, Nicholas J. Jones, Gabriela Petculescu, Marilyn Wun-Fogle, James B. Restorff, Arthur E. Clark, Kristi B. Hathaway, Deborah L. Schlagel, Thomas A. Lograsso Jan 2015

Rhombohedral Magnetostriction In Dilute Iron (Co) Alloys, Nicholas J. Jones, Gabriela Petculescu, Marilyn Wun-Fogle, James B. Restorff, Arthur E. Clark, Kristi B. Hathaway, Deborah L. Schlagel, Thomas A. Lograsso

Ames Laboratory Publications

Iron is a well-utilized material in structural and magnetic applications. This does not mean, however, that it is well understood, especially in the field of magnetostriction. In particular, the rhombohedral magnetostriction of iron, λ111 , is anomalous in two respects: it is negative in sign, in disagreement with the prediction of first principles theory, and its magnitude decreases with increasing temperature much too rapidly to be explained by a power law dependence on magnetization. These behaviors could arise from the location of the Fermi level, which leaves a small region of the majority 3d t2g states unfilled, possibly favoring small internal ...


Magneto-Structural Transformations Via A Solid-State Nudged Elastic Band Method: Application To Iron Under Pressure, Nikolai A. Zarkevich, Duane D. Johnson Jan 2015

Magneto-Structural Transformations Via A Solid-State Nudged Elastic Band Method: Application To Iron Under Pressure, Nikolai A. Zarkevich, Duane D. Johnson

Ames Laboratory Publications

We extend the solid-state nudged elastic band method to handle a non-conserved order parameter, in particular, magnetization, that couples to volume and leads to many observed effects in magnetic systems. We apply this formalism to the well-studied magneto-volumecollapse during the pressure-induced transformation in iron—from ferromagnetic body-centered cubic (bcc) austenite to hexagonal close-packed (hcp) martensite. We find a bcc-hcp equilibrium coexistence pressure of 8.4 GPa, with the transition-state enthalpy of 156 meV/Fe at this pressure. A discontinuity in magnetization and coherent stress occurs at the transition state, which has a form of a cusp on the potential-energy surface ...


Crystallization Dynamics In Glass-Forming Systems, Timothy Edward Cullinan Jan 2015

Crystallization Dynamics In Glass-Forming Systems, Timothy Edward Cullinan

Graduate Theses and Dissertations

Crystallization under far-from-equilibrium conditions is investigated for two different scenarios: crystallization of the metallic glass alloy Cu50Zr50 and solidification of a transparent organic compound, o-terphenyl. For Cu50Zr50, crystallization kinetics are quantified through a new procedure that directly fits thermal analysis data to the commonly utilized JMAK model. The phase evolution during crystallization is quantified through in-situ measurements (HEXRD, DSC) and ex-situ microstructural analysis (TEM, HRTEM). The influence of chemical partitioning, diffusion, and crystallographic orientation on this sequence are examined. For o-terphenyl, the relationship between crystal growth velocity and interface undercooling is systematically studied via directional solidification.


Second Order Phase Transition Temperature Of Single Crystals Of Gd5si1.3ge2.7 And Gd5si1.4ge2.6, Ravi L. Hadimani, Yevgen Melikhov, Deborah L. Schlagel, Thomas A. Lograsso, Kevin W. Dennis, R. William Mccallum, David C. Jiles Jan 2015

Second Order Phase Transition Temperature Of Single Crystals Of Gd5si1.3ge2.7 And Gd5si1.4ge2.6, Ravi L. Hadimani, Yevgen Melikhov, Deborah L. Schlagel, Thomas A. Lograsso, Kevin W. Dennis, R. William Mccallum, David C. Jiles

Electrical and Computer Engineering Publications

Gd5(Six Ge 1−x)4 has mixed phases in the composition range 0.32 < x < 0.41, which have not been widely studied. In this paper, we have synthesized and indexed single crystal samples of Gd5Si1.3 Ge 2.7 and Gd5Si1.4 Ge 2.6. We have investigated the first order and second orderphase transition temperatures of these samples using magnetic moment vs. temperature andmagnetic moment vs. magnetic field at different temperatures. We have used a modified Arrott plot technique that was developed and reported by us previously to determine the “hidden” second order phase transition temperature of the orthorhombic II phase.


Reconstruction Of Steps On The Cu(111) Surface Induced By Sulfur, Holly L. Walen, Da-Jiang Liu, Junepyo Oh, Hyunseob Lim, James W. Evans, Yousoo Kim, Patricia A. Thiel Jan 2015

Reconstruction Of Steps On The Cu(111) Surface Induced By Sulfur, Holly L. Walen, Da-Jiang Liu, Junepyo Oh, Hyunseob Lim, James W. Evans, Yousoo Kim, Patricia A. Thiel

Chemistry Publications

Arich menagerie of structures is identified at 5Kfollowing adsorption of lowcoverages (≤0.05 monolayers) of S on Cu(111) at room temperature. This paper emphasizes the reconstructions at the steps. The A-type close-packed step has 1 row of S atoms along its lower edge, where S atoms occupy alternating pseudo-fourfold-hollow (p4fh) sites. Additionally, there are 2 rows of S atoms of equal density on the upper edge, bridging a row of extra Cu atoms, together creating an extended chain. The B-type close-packed step exhibits an even more complex reconstruction, in which triangle-shaped groups of Cu atoms shift out of their ...


Shape-Memory Transformations Of Niti: Minimum-Energy Pathways Between Austenite, Martensites, And Kinetically Limited Intermediate States, Nikolai A. Zarkevich, Duane D. Johnson Dec 2014

Shape-Memory Transformations Of Niti: Minimum-Energy Pathways Between Austenite, Martensites, And Kinetically Limited Intermediate States, Nikolai A. Zarkevich, Duane D. Johnson

Ames Laboratory Publications

NiTi is the most used shape-memory alloy; nonetheless, a lack of understanding remains regarding the associated structures and transitions, including their barriers. Using a generalized solid-state nudged elastic band method implemented via density-functional theory, we detail the structural transformations in NiTi relevant to shape memory: those between a body-centered orthorhombic (bco) ground state and a newly identified stable austenite (“glassy” B2-like) structure, including energy barriers (hysteresis) and intermediate structures (observed as a kinetically limited Rphase), and between martensite variants (bco orientations). All results are in good agreement with available experiment. We contrast the austenite results to those from the often-assumed ...


Crossover In The Magnetic Response Of Single-Crystalline Ba1−Xkxfe2as2 And Lifshitz Critical Point Evidenced By Hall Effect Measurements, Yong Liu, Thomas A. Lograsso Dec 2014

Crossover In The Magnetic Response Of Single-Crystalline Ba1−Xkxfe2as2 And Lifshitz Critical Point Evidenced By Hall Effect Measurements, Yong Liu, Thomas A. Lograsso

Ames Laboratory Publications

We report on the doping evolution of magnetic susceptibility χ(T) and Hall coefficient RH in high-quality Ba1−xKxFe2As2 (0.13≤x≤1) single crystals. It is found that the normal-state magnetic susceptibility of Ba1−xKxFe2As2 compounds undergoes a crossover from linear-T dependence in the undoped and underdoped samples into KFe2As2-type magnetic response in the overdoped samples with increasing K content. Although magnetic susceptibility χ(T) of optimally doped samples (0.34≤x≤0.47) still follows a monotonic increase with increasing temperature, a big hump around 300 K emerges. As x exceeds 0.53, a broad peak forms in ...


Configurational Thermodynamics Of Alloyed Nanoparticles With Adsorbates, Lin-Lin Wang, Teck L. Tan, Duane D. Johnson Nov 2014

Configurational Thermodynamics Of Alloyed Nanoparticles With Adsorbates, Lin-Lin Wang, Teck L. Tan, Duane D. Johnson

Ames Laboratory Publications

Changes in the chemical configuration of alloyed nanoparticle (NP) catalysts induced by adsorbates under working conditions, such as reversal in core–shell preference, are crucial to understand and design NP functionality. We extend the cluster expansion method to predict the configurational thermodynamics of alloyed NPs with adsorbates based on density functional theory data. Exemplified with PdRh NPs having O-coverage up to a monolayer, we fully detail the core–shell behavior across the entire range of NP composition and O-coverage with quantitative agreement to in situ experimental data. Optimally fitted cluster interactions in the heterogeneous system are the key to enable ...


Green's Function Multiple-Scattering Theory With A Truncated Basis Set: An Augmented-Kkr Formalism, Aftab Alam, Suffian N. Khan, Andrei V. Smirnov, D. M. Nicholson, Duane D. Johnson Nov 2014

Green's Function Multiple-Scattering Theory With A Truncated Basis Set: An Augmented-Kkr Formalism, Aftab Alam, Suffian N. Khan, Andrei V. Smirnov, D. M. Nicholson, Duane D. Johnson

Ames Laboratory Publications

The Korringa-Kohn-Rostoker (KKR) Green's function, multiple-scattering theory is an efficient site-centered, electronic-structure technique for addressing an assembly of N scatterers. Wave functions are expanded in a spherical-wave basis on each scattering center and indexed up to a maximum orbital and azimuthal number Lmax=(l,m)max, while scattering matrices, which determine spectral properties, are truncated at Ltr=(l,m)tr where phase shifts δl>ltr are negligible. Historically, Lmax is set equal to Ltr, which is correct for large enough Lmax but not computationally expedient; a better procedure retains higher-order (free-electron and single-site) contributions for Lmax>Ltr with δl ...


Determining Whether Metals Nucleate Homogeneously On Graphite: A Case Study With Copper, David Victor Appy, Huaping Lei, Yong Han, Cai-Zhuang Wang, Michael C. Tringides, Dahai Shao, Emma Jane Kwolek, James W. Evans, Patricia A. Thiel Nov 2014

Determining Whether Metals Nucleate Homogeneously On Graphite: A Case Study With Copper, David Victor Appy, Huaping Lei, Yong Han, Cai-Zhuang Wang, Michael C. Tringides, Dahai Shao, Emma Jane Kwolek, James W. Evans, Patricia A. Thiel

Chemistry Publications

We observe that Cu clusters grow on surface terraces of graphite as a result of physical vapor deposition in ultrahigh vacuum. We show that the observation is incompatible with a variety of models incorporating homogeneous nucleation and calculations of atomic-scale energetics. An alternative explanation, ion-mediated heterogeneous nucleation, is proposed and validated, both with theory and experiment. This serves as a case study in identifying when and whether the simple, common observation of metal clusters on carbon-rich surfaces can be interpreted in terms of homogeneous nucleation. We describe a general approach for making system-specific and laboratory-specific predictions.


Stable Atomic Structure Of Niti Austenite, Nikolai A. Zarkevich, Duane D. Johnson Aug 2014

Stable Atomic Structure Of Niti Austenite, Nikolai A. Zarkevich, Duane D. Johnson

Ames Laboratory Publications

Nitinol (NiTi), the most widely used shape-memory alloy, exhibits an austenite phase that has yet to be identified. The usually assumed austenitic structure is cubic B2, which has imaginary phonon modes, hence it is unstable. We suggest a stable austenitic structure that “on average” has B2 symmetry (observed by x-ray and neutron diffraction), but it exhibitsfinite atomic displacements from the ideal B2 sites. The proposed structure has a phonon spectrum that agrees with that from neutron scattering, has diffraction spectra in agreement with x-ray diffraction, and has an energy relative to the ground state that agrees with calorimetry data.


Fermi Surface Reconstruction In (Ba1−Xkx)Fe2as2 (0.44≤X≤1) Probed By Thermoelectric Power Measurements, Halyna Hodovanets, Yong Liu, Anton Jesche, Sheng Ran, Eun Deok Mun, Thomas A. Lograsso, Sergey L. Bud'ko, Paul C. Canfield Jun 2014

Fermi Surface Reconstruction In (Ba1−Xkx)Fe2as2 (0.44≤X≤1) Probed By Thermoelectric Power Measurements, Halyna Hodovanets, Yong Liu, Anton Jesche, Sheng Ran, Eun Deok Mun, Thomas A. Lograsso, Sergey L. Bud'ko, Paul C. Canfield

Ames Laboratory Publications

We report in-plane thermoelectric power measurements on single crystals of (Ba1−xKx)Fe2As2(0.44≤x≤1). We observe a minimum in the S|T=const versus x at x∼0.55 that can be associated with the change in the topology of the Fermi surface, a Lifshitz transition, related to the electron pockets at the center of M point crossing the Fermi level. This feature is clearly observable below ∼75 K. Thermoelectric power also shows a change in the x∼0.8–0.9 range, where the maximum in the thermoelectric power collapses into a plateau. This Lifshitz transition ...


Mixed Valency And Site-Preference Chemistry For Cerium And Its Compounds: A Predictive Density-Functional Theory Study, Aftab Alam, Duane D. Johnson Jun 2014

Mixed Valency And Site-Preference Chemistry For Cerium And Its Compounds: A Predictive Density-Functional Theory Study, Aftab Alam, Duane D. Johnson

Ames Laboratory Publications

Cerium and its technologically relevant compounds are examples of anomalous mixed valency, originating from two competing oxidation states—itinerant Ce4+ and localized Ce3+. Under applied stress, anomalous transitions are observed but not well understood. Here we treat mixed valency as an “alloy” problem involving two valences with competing and numerous site-occupancy configurations. We use density-functional theory with Hubbard U (i.e., DFT+U) to evaluate the effective valence and predict properties, including controlling the valence by pseudoternary alloying. For Ce and its compounds, such as (Ce,La)2(Fe,Co)14B permanent magnets, we find a stable mixed-valent α state ...


Soft Lithography Microlens Fabrication And Array For Enhanced Light Extraction From Organic Light Emitting Diodes (Oleds), Wai Y. Leung, Joong-Mok Park, Zhengqing Gan, Kristen P. Constant, Joseph Shinar, Ruth Shinar, Kai-Ming Ho Jun 2014

Soft Lithography Microlens Fabrication And Array For Enhanced Light Extraction From Organic Light Emitting Diodes (Oleds), Wai Y. Leung, Joong-Mok Park, Zhengqing Gan, Kristen P. Constant, Joseph Shinar, Ruth Shinar, Kai-Ming Ho

Iowa State University Patents

Provided are microlens arrays for use on the substrate of OLEDs to extract more light that is trapped in waveguided modes inside the devices and methods of manufacturing same. Light extraction with microlens arrays is not limited to the light emitting area, but is also efficient in extracting light from the whole microlens patterned area where waveguiding occurs. Large microlens array, compared to the size of the light emitting area, extract more light and result in over 100% enhancement. Such a microlens array is not limited to (O)LEDs of specific emission, configuration, pixel size, or pixel shape. It is ...


Magnetic Excitations And Anomalous Spin-Wave Broadening In Multiferroic Fev2o4, Qiang Zhang, Mehmet Ramazanoglu, Songxue Chi, Yong Liu, Thomas A. Lograsso, David Vaknin Jun 2014

Magnetic Excitations And Anomalous Spin-Wave Broadening In Multiferroic Fev2o4, Qiang Zhang, Mehmet Ramazanoglu, Songxue Chi, Yong Liu, Thomas A. Lograsso, David Vaknin

Ames Laboratory Publications

We report on the different roles of two orbital-active Fe2+ at the A site and V3+ at the B site in the magnetic excitations and on the anomalous spin-wave broadening in FeV2O4. FeV2O4 exhibits three structural transitions and successive paramagnetic (PM)–collinear ferrimagnetic (CFI)–noncollinear ferrimagnetic (NCFI)/ferroelectric transitions. The high-temperature tetragonal/PM–orthorhombic/CFI transition is accompanied by the appearance of a large energy gap in the magnetic excitations due to strong spin-orbit-coupling-induced anisotropy at the Fe2+ site. While there is no measurable increase in the energy gap from the orbital ordering of V3+ at the orthorhombic/CFI–tetragonal ...


Fermi Surfaces And Phase Stability Of Ba(Fe1−Xmx)2as2 (M=Co,Ni,Cu,Zn), Suffian N. Khan, Aftab Alam, Duane D. Johnson May 2014

Fermi Surfaces And Phase Stability Of Ba(Fe1−Xmx)2as2 (M=Co,Ni,Cu,Zn), Suffian N. Khan, Aftab Alam, Duane D. Johnson

Ames Laboratory Publications

BaFe2As2 with transition-metal doping exhibits a variety of rich phenomena from the coupling of structure, magnetism, and superconductivity. Using density functional theory, we systematically compare the Fermi surfaces (FSs), formation energies (ΔEf), and densities of states (DOSs) of electron-doped Ba(Fe1−xMx)2As2 with M={Co,Ni,Cu,Zn} in tetragonal (I4/mmm) and orthorhombic (Fmmm) structures in nonmagnetic, antiferromagnetic, and paramagnetic (disordered local moment) states. We explain changes to the phase stability (ΔEf) and Fermi surfaces (and nesting) due to chemical and magnetic disorder. We compare our results to observed/assessed properties and contrast alloy theory with the results ...


Anisotropic Thermal Expansion In Molecular Solids: Theory And Experiment On Libh4, Nikolai A. Zarkevich, E. H. Majzoub, Duane D. Johnson Apr 2014

Anisotropic Thermal Expansion In Molecular Solids: Theory And Experiment On Libh4, Nikolai A. Zarkevich, E. H. Majzoub, Duane D. Johnson

Ames Laboratory Publications

We propose a reliable and efficient computational method for predicting elastic and thermal expansion properties in crystals, particularly complex anisotropic molecular solids, and we apply it to the room-temperature orthorhombic Pnmaphase of LiBH4. Using density-functional theory, we find thermal expansion coefficients at finite temperature, and we confirm them by temperature-dependent, in situ x-ray diffraction measurements. We also consider the effects of volume and pressure, as well as energy barriers for BH4− rotations and collective motions. Our combined study validates the theory and provides a better understanding of the structural behavior of LiBH4.


Lifshitz Transition And Chemical Instabilities In Ba1−Xkxfe2as2 Superconductors, Suffian N. Khan, Duane D. Johnson Apr 2014

Lifshitz Transition And Chemical Instabilities In Ba1−Xkxfe2as2 Superconductors, Suffian N. Khan, Duane D. Johnson

Ames Laboratory Publications

For solid-solution Ba1−xKxFe2As2 Fermi surface evolution is mapped via Bloch spectral functions calculated using density functional theory implemented in Korringa-Kohn-Rostoker multiple scattering theory with the coherent-potential approximation. Spectral functions reveal electronic dispersion, topology, orbital character, and broadening (electron-lifetime effects) due to chemical disorder. Dissolution of electron cylinders occurs near x∼0.9 with a nonuniform, topological (Lifshitz) transition, reducing the interband interactions; yet the dispersion maintains its dxz or dyz character. Formation energies indicate alloying at x=0.35, as observed, and a tendency for segregation on the K-rich (x>0.6) side, explaining the difficulty of controlling sample ...


Anomalous Magneto-Structural Behavior Of Mnbi Explained: A Path Towards An Improved Permanent Magnet, Nikolai A. Zarkevich, Linlin Wang, Duane D. Johnson Jan 2014

Anomalous Magneto-Structural Behavior Of Mnbi Explained: A Path Towards An Improved Permanent Magnet, Nikolai A. Zarkevich, Linlin Wang, Duane D. Johnson

Ames Laboratory Publications

Low-temperature MnBi (hexagonal NiAs phase) exhibits anomalies in the lattice constants (a, c) and bulk elastic modulus (B) below 100 K, spin reorientation and magnetic susceptibilitymaximum near 90 K, and, importantly for high-temperature magnetic applications, an increasingcoercivity (unique to MnBi) above 180  K. We calculate the total energy and magneto-anisotropyenergy (MAE) versus (a, c) using DFT+U methods. We reproduce and explain all the above anomalies. We predict that coercivity and MAE increase due to increasing a, suggesting means to improve MnBi permanent magnets.


Growth And Characterization Of Pt-Protected Gd5si4 Thin Films, Ravi L. Hadimani, Yaroslav Mudryk, Timothy E. Prost, Vitalij K. Pecharsky, Karl A. Gschneidner Jr., David C. Jiles Jan 2014

Growth And Characterization Of Pt-Protected Gd5si4 Thin Films, Ravi L. Hadimani, Yaroslav Mudryk, Timothy E. Prost, Vitalij K. Pecharsky, Karl A. Gschneidner Jr., David C. Jiles

Electrical and Computer Engineering Publications

Successful growth and characterization of thin films of giant magnetocaloric Gd5(SixGe1−x)4were reported in the literature with limited success. The inherent difficulty in producing this complex material makes it difficult to characterize all the phases present in the thin films of this material. Therefore, thin film of binary compound of Gd5Si4 was deposited by pulsed laser deposition. It was then covered with platinum on the top of the film to protect against any oxidation when the film was exposed to ambient conditions. The average film thickness wasmeasured to be approximately 350 nm using a scanning electron microscopy, and ...


Structure-Property Relationships In Rare Earth Intermetallic Compounds Rfe4ge2 And R117m52+Xx112+Y, Jing Liu Jan 2014

Structure-Property Relationships In Rare Earth Intermetallic Compounds Rfe4ge2 And R117m52+Xx112+Y, Jing Liu

Graduate Theses and Dissertations

Rare earth-based intermetallic compounds continue to draw considerable attention due to their fundamental importance in understanding structure-property relationships and potential for practical applications based on a variety of phenomena. The focus of this project is to employ two rare earth intermetallic systems: RFe4Ge2 and R117M52+xX112+y ternary intermetallic systems as model candidates to uncover the underlying electronic, atomic and microscopic interactions that result in a strong coupling between the crystallographic and magnetic sub-lattices.

A systematic investigation of the structure, magnetic and thermal properties of DyFe4Ge2 has been performed. Magnetization of DyFe4Ge2 measured as a function of temperature in 1 ...


Low-Energy Planar Magnetic Defects In Bafe2as2: Nanotwins, Twins, Antiphase, And Domain Boundaries, Suffian N. Khan, Aftab Alam, Duane D. Johnson Nov 2013

Low-Energy Planar Magnetic Defects In Bafe2as2: Nanotwins, Twins, Antiphase, And Domain Boundaries, Suffian N. Khan, Aftab Alam, Duane D. Johnson

Ames Laboratory Publications

In BaFe2As2, structural and magnetic planar defects begin to proliferate below the structural phase transition, affecting descriptions of magnetism and superconductivity. We study, using density-functional theory, the stability and magnetic properties of competing antiphase and domain boundaries, twins and isolated nanotwins (twin nuclei), and spin excitations proposed and/or observed. These nanoscale defects have a very low surface energy (22–210 m Jm−2), with twins favorable to the mesoscale. Defects exhibit smaller moments confined near their boundaries—making a uniform-moment picture inappropriate for long-range magnetic order in real samples. Nanotwins explain features in measured pair distribution functions so should ...


Multi-Channel Polarized Thermal Emitter, Jae-Hwang Lee, Kai-Ming Ho, Kristen P. Constant Jul 2013

Multi-Channel Polarized Thermal Emitter, Jae-Hwang Lee, Kai-Ming Ho, Kristen P. Constant

Iowa State University Patents

A multi-channel polarized thermal emitter (PTE) is presented. The multi-channelPTE can emit polarized thermal radiation without using a polarizer at normal emergence. The multi-channel PTE consists of two layers of metallic gratings on a monolithic and homogeneous metallic plate. It can be fabricated by a low-cost soft lithography technique called two-polymer microtransfer molding. The spectral positions of the mid-infrared (MIR) radiation peaks can be tuned by changing the periodicity of the gratings and the spectral separation between peaks are tuned by changing the mutual angle between the orientations of the two gratings.