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Full-Text Articles in Physics

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 ...


Magnetic Structures And Interplay Between Rare-Earth Ce And Fe Magnetism In Single-Crystal Cefeaso, Qiang Zhang, Wei Tan, Haifeng Li, Jong-Woo Kim, Jiaqiang Yan, R. William Mccallum, Thomas A. Lograsso, Jerel L. Zarestky, Sergey L. Bud’Ko, Robert J. Mcqueeney, David Vaknin Nov 2013

Magnetic Structures And Interplay Between Rare-Earth Ce And Fe Magnetism In Single-Crystal Cefeaso, Qiang Zhang, Wei Tan, Haifeng Li, Jong-Woo Kim, Jiaqiang Yan, R. William Mccallum, Thomas A. Lograsso, Jerel L. Zarestky, Sergey L. Bud’Ko, Robert J. Mcqueeney, David Vaknin

Ames Laboratory Publications

Neutron and synchrotron resonant x-ray magnetic scattering (RXMS) complemented by heat capacity and resistivity measurements reveal the evolution of the magnetic structures of Fe and Ce sublattices in a CeFeAsO single crystal. The RXMS of magnetic reflections at the Ce L-II edge shows a magnetic transition that is specific to the Ce antiferromagnetic long-range ordering at T-Ce approximate to 4 K with short-range Ce ordering above T-Ce, whereas neutron diffraction measurements of a few magnetic reflections indicate a transition at T* approximate to 12 K with an unusual order parameter. Detailed order-parameter measurements on several magnetic reflections by neutrons show ...


Quantitative Vibrational Dynamics Of The Metal Site In A Tin Porphyrin: An Ir, Nrvs, And Dft Study, Bogdan M. Leu, Marek Z. Zgierski, Christian Michael Bischoff, Ming Li, Michael Y. Hu, Jiyoung Zhao, Steve W. Martin, Esen Ercan Alp, W. Robert Scheidt Sep 2013

Quantitative Vibrational Dynamics Of The Metal Site In A Tin Porphyrin: An Ir, Nrvs, And Dft Study, Bogdan M. Leu, Marek Z. Zgierski, Christian Michael Bischoff, Ming Li, Michael Y. Hu, Jiyoung Zhao, Steve W. Martin, Esen Ercan Alp, W. Robert Scheidt

Materials Science and Engineering Publications

We used a newer, synchrotron-based, spectroscopic technique (nuclear resonance vibrational spectroscopy, NRVS) in combination with a more traditional one (infrared absorption, IR) to obtain a complete, quantitative picture of the metal center vibrational dynamics in a six-coordinated tin porphyrin. From the NRVS 119Sn site-selectivity and the sensitivity of the IR signal to 112Sn/119Sn isotope substitution, we identified the frequency of the antisymmetric stretching of the axial bonds (290 cm–1) and all the other vibrations involving Sn. Experimentally authenticated density functional theory (DFT) calculations aid the data interpretation by providing detailed normal mode descriptions for each observed vibration. These ...


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.


Chip Segmentation In Machining: A Study Of Deformation Localization Characteristics In Ti6al4v, Abhijit Chandra, Pavan Karra, Adam Bragg, Jie Wang, Gap-Yong Kim Jun 2013

Chip Segmentation In Machining: A Study Of Deformation Localization Characteristics In Ti6al4v, Abhijit Chandra, Pavan Karra, Adam Bragg, Jie Wang, Gap-Yong Kim

Mechanical Engineering Conference Presentations, Papers, and Proceedings

Chip segmentation by deformation localization is an important process in a certain range of velocities and might be desirable in reducing cutting forces and by improving chips’ evacuation, whereas few studies of practical criteria to calculate shear band spacing are available in literature. This paper extends nonlinear dynamics model for chip segmentation by allowing time varying orientation of the shear plane that are pronounced in strain hardening materials. The model extends the non-linear dynamics approach with additional state variables to the Burns and Davies approach. The model is simulated numerically to predict the shear bands of the chip. The numerical ...


Texture And Grain Morphology Dependencies Of Saturation Magnetostriction In Rolled Polycrystalline Fe83ga17, R. A. Kellogg, A. B. Flatau, A. E. Clark, M. Wun-Fogle, Thomas A. Lograsso May 2013

Texture And Grain Morphology Dependencies Of Saturation Magnetostriction In Rolled Polycrystalline Fe83ga17, R. A. Kellogg, A. B. Flatau, A. E. Clark, M. Wun-Fogle, Thomas A. Lograsso

Ames Laboratory Conference Papers, Posters, and Presentations

Textured polycrystalline Fe-Ga alloys exhibit magnetostrictive strains of 100 ppm or greater and may function as a mechanically robust actuator/sensing material. Current efforts seek to combine the 300+ ppm magnetostrictive strain performance of [100] oriented single crystals with the mechanical properties of polycrystalline forms. One approach to combining these properties is to control the crystallographic texture through deformation processing such as rolling. To determine the relationship between saturation magnetostriction, degree of texturing, and grain morphology we compare the results of three-dimensional finite element simulations with the analytical solution for a random polycrystal and the experimental responses of rolled polycrystalline ...


Two-Dimensional Magnetic Interactions In Lafeaso, Mehmet Ramazanoglu, J. Lamsal, Gregory S. Tucker, J.-Q. Yan, S. Calder, T. Guidi, T. Perring, R. William Mccallum, Thomas A. Lograsso, Andreas Kreyssig, Robert J. Mcqueeney Apr 2013

Two-Dimensional Magnetic Interactions In Lafeaso, Mehmet Ramazanoglu, J. Lamsal, Gregory S. Tucker, J.-Q. Yan, S. Calder, T. Guidi, T. Perring, R. William Mccallum, Thomas A. Lograsso, Andreas Kreyssig, Robert J. Mcqueeney

Ames Laboratory Publications

Inelastic neutron scattering measurements demonstrate that the magnetic interactions in antiferromagnetic LaFeAsO are two dimensional. Spin-wave velocities within the Fe layer and the magnitude of the spin gap are similar to the AFe2As2 based materials. However, the ratio of interlayer and intralayer exchange is found to be less than ∼10−4 in LaFeAsO, very similar to the cuprates, and ∼100 times smaller than that found in AFe2As2 compounds. The results suggest that the effective dimensionality of the magnetic system is highly variable in the parent compounds of the iron arsenides and weak three-dimensional interactions ...


Upper Critical Field Of High-Quality Single Crystals Of Kfe2as2, Yong Liu, Makariy A. Tanatar, Vladimir G. Kogan, Hyunsoo Kim, Thomas A. Lograsso, Ruslan Prozorov Apr 2013

Upper Critical Field Of High-Quality Single Crystals Of Kfe2as2, Yong Liu, Makariy A. Tanatar, Vladimir G. Kogan, Hyunsoo Kim, Thomas A. Lograsso, Ruslan Prozorov

Ames Laboratory Publications

Measurements of temperature-dependent in-plane resistivity ρ(T) were used to determine the upper critical field and its anisotropy in high-quality single crystals of the stoichiometric iron arsenide superconductor KFe2As2. The crystals were characterized by the residual resistivity ratio ρ(300 K)/ρ(0) up to 3000 and the resistive transition midpoint temperature Tc=3.8 K, significantly higher than in previous studies on the same material. We find increased Hc2(T) for both directions of the magnetic field, which scale with the increased Tc. This unusual linear Hc2(Tc) scaling is not ...


Magnetism Dependent Phonon Anomaly In Lafeaso Observed Via Inelastic X-Ray Scattering, Steven E. Hahn, Gregory S. Tucker, J.-Q. Yan, A. H. Said, B. M. Leu, R. William Mccallum, E. E. Alp, Thomas A. Lograsso, Robert J. Mcqueeney, Bruce N. Harmon Apr 2013

Magnetism Dependent Phonon Anomaly In Lafeaso Observed Via Inelastic X-Ray Scattering, Steven E. Hahn, Gregory S. Tucker, J.-Q. Yan, A. H. Said, B. M. Leu, R. William Mccallum, E. E. Alp, Thomas A. Lograsso, Robert J. Mcqueeney, Bruce N. Harmon

Ames Laboratory Conference Papers, Posters, and Presentations

The phonon dispersion was measured at room temperature (above the Néel temperature TN) along (0,0,L) in the tetragonal phase of LaFeAsO using inelastic x-ray scattering. Magnetostructural effects are well documented in the AFe2As2-based (A = Ca, Sr, Ba, Eu) systems. Only recently have single crystals of LaFeAsO become available. The experimentally observed splitting between two A1g phonon modes at 22 and 26 meV is only reproduced in spin-polarized calculations. Magnetostructural effects similar to those observed in the AFe2As2 materials are confirmed to be present in LaFeAsO. This is discussed ...


Magnetism-Dependent Phonon Anomaly In Lafeaso Observed Via Inelastic X-Ray Scattering, S. E. Hahn, Gregory S. Tucker, J.-Q. Yan, A. H. Said, B. M. Leu, R. William Mccallum, E. E. Alp, Thomas A. Lograsso, Robert J. Mcqueeney, Bruce N. Harmon Mar 2013

Magnetism-Dependent Phonon Anomaly In Lafeaso Observed Via Inelastic X-Ray Scattering, S. E. Hahn, Gregory S. Tucker, J.-Q. Yan, A. H. Said, B. M. Leu, R. William Mccallum, E. E. Alp, Thomas A. Lograsso, Robert J. Mcqueeney, Bruce N. Harmon

Ames Laboratory Publications

The phonon dispersion was measured at room temperature along (0,0,L) in the tetragonal phase of LaFeAsO using inelastic x-ray scattering. Spin-polarized first-principles calculations imposing various types of antiferromagnetic order are in better agreement with the experimental results than nonmagnetic calculations, although the measurements were made well above the magnetic ordering temperature, TN. Splitting observed between two A1g phonon modes at 22 and 26 meV is only reproduced in spin-polarized calculations. Magnetostructural effects similar to those observed in the AFe2As2 (A=Ca,Sr,Ba,Eu) materials are present in LaFeAsO. The inclusion of Fe ...


Native Defects In Tetradymite Bi2(Texse3−X) Topological Insulators, Linlin Wang, Mianliang Huang, Srinivasa Thimmaiah, Aftab Alam, Sergey L. Bud'ko, Adam Kaminski, Thomas A. Lograsso, Paul C. Canfield, Duane D. Johnson Mar 2013

Native Defects In Tetradymite Bi2(Texse3−X) Topological Insulators, Linlin Wang, Mianliang Huang, Srinivasa Thimmaiah, Aftab Alam, Sergey L. Bud'ko, Adam Kaminski, Thomas A. Lograsso, Paul C. Canfield, Duane D. Johnson

Ames Laboratory Publications

Formation energies of native defects in Bi2(TexSe3−x), with comparison to ideal Bi2Te2S, are calculated in density-functional theory to assess transport properties. Bi2Se3 is found to be n type for both Bi- and Se-rich growth conditions, while Bi2Te3 changes fromn to p type going from Te- to Bi-rich conditions, as observed. Bi2Te2Se and Bi2Te2S are generally n type, explaining observed heavily doped n-type behavior in most samples. A (0/−) transition level at 16 meV above valence-band maximum ...


Stability Maps To Predict Anomalous Ductility In B2 Materials, Ruoshi Sun, Duane D. Johnson Mar 2013

Stability Maps To Predict Anomalous Ductility In B2 Materials, Ruoshi Sun, Duane D. Johnson

Ames Laboratory Publications

While most B2 materials are brittle, a new class of B2 (rare-earth) intermetallic compounds is observed to have large ductility. We analytically derive a necessary condition for ductility (dislocation motion) involving ⟨111⟩ versus ⟨001⟩ slip and the relative stability of various planar defects that must form. We present a sufficient condition for antiphase boundary bistability on {11¯0} and {112¯} planes that allows multiple slip systems. From these energy-based criteria, we construct two stability maps for B2 ductility that use only dimensionless ratios of elastic constants and defect energies, calculated via density functional theory. These two conditions fully explain and ...


Manufacturing Method Of Photonic Crystal, In Sung Park, Tae Ho Lee, Jin Ho Ahn, Rana Biswas, Kristen P. Constant, Kai-Ming Ho, Jae-Hwang Lee Jan 2013

Manufacturing Method Of Photonic Crystal, In Sung Park, Tae Ho Lee, Jin Ho Ahn, Rana Biswas, Kristen P. Constant, Kai-Ming Ho, Jae-Hwang Lee

Iowa State University Patents

A manufacturing method of a photonic crystal is provided. In the method, a high-refractive-index material is conformally deposited on an exposed portion of a periodic template composed of a low-refractive-index material by an atomic layer deposition process so that a difference in refractive indices or dielectric constants between the template and adjacent air becomes greater, which makes it possible to form a three-dimensional photonic crystal having a superior photonic bandgap. Herein, the three-dimensional structure may be prepared by a layer-by-layer method.


Metal-Nanowall Grating Transparent Electrodes: Achieving High Optical Transmittance At High Incident Angles With Minimal Diffraction, Ping Kuang, Joong Mok Park, Geyuan Liu, Zhuo Ye, Wai Y. Leung, Sumit Chaudhary, David W. Lynch, Kai-Ming Ho, Kristen P. Constant Jan 2013

Metal-Nanowall Grating Transparent Electrodes: Achieving High Optical Transmittance At High Incident Angles With Minimal Diffraction, Ping Kuang, Joong Mok Park, Geyuan Liu, Zhuo Ye, Wai Y. Leung, Sumit Chaudhary, David W. Lynch, Kai-Ming Ho, Kristen P. Constant

Materials Science and Engineering Publications

A novel architecture has been employed to fabricate transparent electrodes with high conductivity and high optical transmittance at high incident angles. Soft lithography is used to fabricate polymer grating patterns onto which thin metallic films are deposited. Etching removes excess metal leaving tall walls of metal. Polymer encapsulation of the structure both protects the metal and minimizes diffraction. Transmission is dependent upon the height of the walls and encapsulation and varies from 60% to 80% for structures with heights of 1400 nm to 300 nm. In encapsulated structures, very little distortion is visible (either parallel to or perpendicular to standing ...


Photoinduced Femtosecond Formation Of Ferromagnetism In A Strongly Correlated Antiferromagentic Manganite, T. Li, A. Patz, J. Yan, Thomas A. Lograsso, I. E. Perakis, J. Wang Jan 2013

Photoinduced Femtosecond Formation Of Ferromagnetism In A Strongly Correlated Antiferromagentic Manganite, T. Li, A. Patz, J. Yan, Thomas A. Lograsso, I. E. Perakis, J. Wang

Ames Laboratory Conference Papers, Posters, and Presentations

We report a pump threshold behavior in fs photoinduced magnetization in a strongly correlated manganite, which indicates the establishment of thermally-inaccessible ferromagnetic ground state and build-up of new magnetic order parameters at fs time scales.


Site-Preference And Valency For Rare-Earth Sites In (R-Ce)2fe14b Magnets, Aftab Alam, Mahmud Khan, R. William Mccallum, Duane D. Johnson Jan 2013

Site-Preference And Valency For Rare-Earth Sites In (R-Ce)2fe14b Magnets, Aftab Alam, Mahmud Khan, R. William Mccallum, Duane D. Johnson

Ames Laboratory Publications

Rare-earth (R) permanent magnets of R2Fe14B have technological importance due to their high energy products, and they have two R-sites (Wyckoff 4f and 4g, with four-fold multiplicity) that affect chemistry and valence. Designing magnetic behavior and stability via alloying is technologically relevant to reduce critical (expensive) R-content while retaining key properties;cerium, an abundant (cheap) R-element, offers this potential. We calculate magnetic propertiesand Ce site preference in ( R1−xCex) 2Fe14B [R = La,Nd] using density functional theory (DFT)methods—including a DFT + U scheme to treat localized 4f-electrons. Fe moments compare well ...


Chapter 14 – Evolutionary Algorithms Applied To Electronic-Structure Informatics: Accelerated Materials Design Using Data Discovery Vs. Data Searching, Duane D. Johnson Jan 2013

Chapter 14 – Evolutionary Algorithms Applied To Electronic-Structure Informatics: Accelerated Materials Design Using Data Discovery Vs. Data Searching, Duane D. Johnson

Ames Laboratory Publications

We exemplify and propose extending the use of genetic programs (GPs) – a genetic algorithm (GA) that evolves computer programs via mechanisms similar to genetics and natural selection – to symbolically regress key functional relationships between materials data, especially from electronic structure. GPs can extract structure–property relations or enable simulations across multiple scales of time and/or length. Uniquely, GP-based regression permits “data discovery” – finding relevant data and/or extracting correlations (data reduction/data mining) – in contrast to searching for what you know, or you think you know (intuition). First, catalysis-related materials correlations are discussed, where simple electronic-structure-based rules are revealed ...


Β-Mn-Type Co8+Xzn12–X As A Defect Cubic Laves Phase: Site Preferences, Magnetism, And Electronic Structure, Weiwei Xie, Srinvasa Timmaiah, Jagat Lamal, Jing Liu, Thomas W. Heitmann, Dante Quirinale, A. I. Goldman, Vitalij K. Pecharsky, Gordon J. Miller Jan 2013

Β-Mn-Type Co8+Xzn12–X As A Defect Cubic Laves Phase: Site Preferences, Magnetism, And Electronic Structure, Weiwei Xie, Srinvasa Timmaiah, Jagat Lamal, Jing Liu, Thomas W. Heitmann, Dante Quirinale, A. I. Goldman, Vitalij K. Pecharsky, Gordon J. Miller

Chemistry Publications

The results of crystallographic analysis, magnetic characterization, and theoretical assessment of β-Mn-type Co–Zn intermetallics prepared using high-temperature methods are presented. These β-Mn Co–Zn phases crystallize in the space group P4132 [Pearson symbol cP20; a = 6.3555(7)–6.3220(7)], and their stoichiometry may be expressed as Co8+xZn12–x [1.7(2) < x < 2.2(2)]. According to a combination of single-crystal X-ray diffraction, neutron powder diffraction, and scanning electron microscopy, atomic site occupancies establish clear preferences for Co atoms in the 8c sites and Zn atoms in the 12d sites, with all additional Co atoms replacing some Zn atoms, a result that can be rationalized by electronic structure calculations. Magnetic measurements and neutron powder diffraction of an equimolar Co:Zn sample confirm ferromagnetism in this phase with a Curie temperature of ∼420 K. Neutron powder diffraction and electronic structure calculations using the local spin density approximation indicate that the spontaneous magnetization of this phase arises exclusively from local moments at the Co atoms. Inspection of the atomic arrangements of Co8+xZn12–x reveals that the β-Mn aristotype may be derived from an ordered defect, cubic Laves phase (MgCu2-type) structure. Structural optimization procedures using the Vienna ab initio simulation package (VASP) and starting ...


Communication: Structure, Formation, And Equilibration Of Ensembles Of Ag-S Complexes On An Ag Surface, Selena M. Russell, Yousoo Kim, Da-Jiang Liu, James W. Evans, Patricia A. Thiel Jan 2013

Communication: Structure, Formation, And Equilibration Of Ensembles Of Ag-S Complexes On An Ag Surface, Selena M. Russell, Yousoo Kim, Da-Jiang Liu, James W. Evans, Patricia A. Thiel

Chemistry Publications

We have utilized conditions of very low temperature (4.7 K) and very low sulfur coverage to isolate and identify Ag-S complexes that exist on the Ag(111) surface. The experimental conditions are such that the complexes form at temperatures above the temperature of observation. These complexes can be regarded as polymeric chains of varying length, with an Ag4S pyramid at the core of each monomeric unit. Steps may catalyze the formation of the chains and this mechanism may be reflected in the chain length distribution.


Anisotropic Coarsening: One-Dimensional Decay Of Ag Islands On Ag(110), Yong Han, Selena M. Russell, Anthony R. Layson, Holly L. Walen, Chad D. Yuen, Patricia A. Thiel, James W. Evans Jan 2013

Anisotropic Coarsening: One-Dimensional Decay Of Ag Islands On Ag(110), Yong Han, Selena M. Russell, Anthony R. Layson, Holly L. Walen, Chad D. Yuen, Patricia A. Thiel, James W. Evans

Chemistry Publications

Scanning tunneling microscopy studies show that coarsening of arrays of rectangular single-layer Ag islands on Ag(110) at 220 K and below occurs by one-dimensional (1D) decay of narrower islands, which maintain roughly constant width in the 〈001〉 direction. Adatoms mainly detach from the island ends with 〈001〉 step edges. 1D decay derives from the absence of corner rounding diffusion from 〈001〉 to 〈1̅ 10〉 edges and from inhibited nucleation of new layers on 〈1̅ 10〉 edges. In contrast, rounding from 〈1̅ 10〉 to 〈001〉 edges is active. The island decay rate exhibits an unexpectedly low effective Arrhenius energy due ...