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Articles 1 - 30 of 90
Full-Text Articles in Physics
Structural, Magnetic, And Defect Properties Of Co-Pt-Type Magnetic-Storage Alloys: Density-Functional Theory Study Of Thermal Processing Effects, Aftab Alam, Brent Kraczek, Duane D. Johnson
Structural, Magnetic, And Defect Properties Of Co-Pt-Type Magnetic-Storage Alloys: Density-Functional Theory Study Of Thermal Processing Effects, Aftab Alam, Brent Kraczek, Duane D. Johnson
Duane D. Johnson
Using an optimized-basis Korringa-Kohn-Rostoker-coherent-potential approximation method, we calculate formation enthalpies ΔEf, structural, and magnetic properties of paramagnetic (PM) and ferromagnetic, disordered A1 and ordered L10 CoPt, FePd, and FePt systems that are of interest for high-density magnetic-recording media. To address processing effects, we focus on the point defects that dictate thermal properties and planar defects (e.g., c domain and antiphase boundaries) which can serve as pinning centers for magnetic domains and affect storage properties. We determine bulk Curie (Tc) and order-disorder (To-d) transition temperatures within 4% of observed values, and estimates for nanoparticles. Planar-defect energies γhklx show that the favorable …
Preparation And Characterization Of Pt/Γ-Al2o3 Model Catalyst On Nial Alloy, Zhongfan Zhang, Long Li, Lin-Lin Wang, Sergio I. Sanchez, Ross V. Grieshaber, Qi Wang, Duane D. Johnson, Anatoly I. Frenkel, Ralph G. Nuzzo, Judith C. Yang
Preparation And Characterization Of Pt/Γ-Al2o3 Model Catalyst On Nial Alloy, Zhongfan Zhang, Long Li, Lin-Lin Wang, Sergio I. Sanchez, Ross V. Grieshaber, Qi Wang, Duane D. Johnson, Anatoly I. Frenkel, Ralph G. Nuzzo, Judith C. Yang
Duane D. Johnson
Numerous studies of heterogeneous catalysis systems clearly demonstrate that the metal nanoparticle (NPs)/support interaction is significant in determining the catalytic chemistry. Theoretical simulations have been performed to understand the metal/support interactions [1,2]. For example, theorists discovered that electronic and oxygen defects of γ-Al2O3 anchor the active particles [1]. Platinum NPs dispersed on γ-alumina is one of the most widely used heterogeneous catalysts and Pt performs extremely well as a catalyst for the oxygen-reduction reaction used in fuel cell industries. Hence, we chose Pt/γ-Al2O3 as a model heterogeneous catalyst system to investigate the metal NPs/support interface by electron microscopy methods with …
Interphase Energies Of Hcp Precipitates In Fcc Metals: A Density-Functional Theory Study In Al-Ag, Daniel Finkenstadt, Duane D. Johnson
Interphase Energies Of Hcp Precipitates In Fcc Metals: A Density-Functional Theory Study In Al-Ag, Daniel Finkenstadt, Duane D. Johnson
Duane D. Johnson
Density-functional theory (DFT) calculations of interphase boundary energies relevant to hexagonal-close-packed (hcp) γ-precipitate formation were performed within approximate unit cells that mirror the experimental conditions in face-centered-cubic (fcc) Al-Ag solid solutions. In Al-rich, fcc Al-Ag, γ precipitates are observed to form rapidly with large (300+) aspect ratios even though the Al stacking-fault energy is high (approximately 130 mJ/m2), which should suppress hcp ribbon formation according to standard arguments. Our DFT results show why high-aspect ratio plates occur and why previous estimates based on Wulff construction were orders of magnitude less than observed values. Using DFT, we obtain a Gibbs free-energy …
Analysis Of Nonequilibrium Hcp Precipitate Growth In Fcc Matrices: Application To Al–Ag, Daniel Finkenstadt, Duane D. Johnson
Analysis Of Nonequilibrium Hcp Precipitate Growth In Fcc Matrices: Application To Al–Ag, Daniel Finkenstadt, Duane D. Johnson
Duane D. Johnson
Hexagonal-close-packed (hcp) γ-precipitates with large aspect ratios form rapidly in some face-centered cubic (fcc) solid-solutions. No model explains the observed time-dependent increase in aspect ratio, nor irregular intermediate growth shapes. We propose a nonequilibrium process involving trapezoidal offshoots (controlled only by energetics) that governs the growth behavior (kinetics) and yields nonequilibrium structures in agreement with observation. Then, combining nucleation theory and diffusion-limited growth both of secondary nuclei and ledges, we derive a general growth equation for γ-precipitates due to solute-segregation to precipitate–matrix interfaces that includes our modification of the Jones–Trivedi model for thickening to account for the slow growth of …
Optimal Site-Centered Electronic Structure Basis Set From A Displaced-Center Expansion: Improved Results Via A Priori Estimates Of Saddle Points In The Density, Aftab Alam, Duane D. Johnson
Optimal Site-Centered Electronic Structure Basis Set From A Displaced-Center Expansion: Improved Results Via A Priori Estimates Of Saddle Points In The Density, Aftab Alam, Duane D. Johnson
Duane D. Johnson
Site-centered, electronic-structure methods use an expansion inside nonoverlapping “muffin-tin” (MT) spheres plus an interstitial basis set. As the boundary separating the more spherical from nonspherical density between atoms, the “saddle-point” radii (SPR) in the density provide an optimal spherical region for expanding in spherical harmonics, as used in augmented plane wave, muffin-tin orbital, and multiple-scattering [Korringa, Kohn, and Rostoker (KKR)] methods. These MT-SPR guarantee unique, convex Voronoi polyhedra at each site, in distinction to Bader topological cells. We present a numerically fast, two-center expansion to find SPR a priori from overlapping atomic charge densities, valid also for disordered alloys. We …
Surface Geometry Of C60 On Ag(111), H. I. Li, K. Pussi, K. J. Hanna, Lin-Lin Wang, Duane D. Johnson, H.-P. Cheng, H. Shin, S. Curtarolo, W. Moritz, J. A. Smerdon, R. Mcgrath, R. D. Diehl
Surface Geometry Of C60 On Ag(111), H. I. Li, K. Pussi, K. J. Hanna, Lin-Lin Wang, Duane D. Johnson, H.-P. Cheng, H. Shin, S. Curtarolo, W. Moritz, J. A. Smerdon, R. Mcgrath, R. D. Diehl
Duane D. Johnson
The geometry of adsorbed C60 influences its collective properties. We report the first dynamical low-energy electron diffraction study to determine the geometry of a C60 monolayer, Ag(111)−(23√×23√)30°−C60, and related density functional theory calculations. The stable monolayer has C60 molecules in vacancies that result from the displacement of surface atoms. C60 bonds with hexagons down, with their mirror planes parallel to that of the substrate. The results indicate that vacancy structures are the rule rather than the exception for C60 monolayers on close-packed metal surfaces.
Quantitative Prediction Of Twinning Stress In Fcc Alloys: Application To Cu-Al, Sandeep A. Kibey, Lin-Lin Wang, J. B. Liu, H. T. Johnson, H. Sehitoglu, Duane D. Johnson
Quantitative Prediction Of Twinning Stress In Fcc Alloys: Application To Cu-Al, Sandeep A. Kibey, Lin-Lin Wang, J. B. Liu, H. T. Johnson, H. Sehitoglu, Duane D. Johnson
Duane D. Johnson
Twinning is one of most prevalent deformation mechanisms in materials. Having established a quantitative theory to predict onset twinning stress τcrit in fcc elemental metals from their generalized planar-fault-energy (GPFE) surface, we exemplify its use in alloys where the Suzuki effect (i.e., solute energetically favors residing at and near planar faults) is operative; specifically, we apply it in Cu-xAl (x is 0, 5, and 8.3 at. %) in comparison with experimental data. We compute the GPFE via density-functional theory, and we predict the solute dependence of the GPFE and τcrit, in agreement with measured values. We show that τcrit correlates …
Bcc-To-Hcp Transformation Pathways For Iron Versus Hydrostatic Pressure: Coupled Shuffle And Shear Modes, J. B. Liu, Duane D. Johnson
Bcc-To-Hcp Transformation Pathways For Iron Versus Hydrostatic Pressure: Coupled Shuffle And Shear Modes, J. B. Liu, Duane D. Johnson
Duane D. Johnson
Using density-functional theory, we calculate the potential-energy surface (PES), minimum-energy pathway (MEP), and transition state (TS) versus hydrostatic pressure σhyd for the reconstructive transformation in Fe from body-centered cubic (bcc) to hexagonal closed-packed (hcp). At fixed σhyd, the PES is described by coupled shear (ϵ) and shuffle (η) modes and is determined from structurally minimized hcp-bcc energy differences at a set of (η,ϵ). We fit the PES using symmetry-adapted polynomials, permitting the MEP to be found analytically. The MEP is continuous and fully explains the transformation and its associated magnetization and volume discontinuity at TS. We show that σhyd (while …
Low-Energy Antiphase Boundaries, Degenerate Superstructures, And Phase Stability In Frustrated Fcc Ising Model And Ag-Au Alloys, Nikolai A. Zarkevich, Teck L. Tan, Lin-Lin Wang, Duane D. Johnson
Low-Energy Antiphase Boundaries, Degenerate Superstructures, And Phase Stability In Frustrated Fcc Ising Model And Ag-Au Alloys, Nikolai A. Zarkevich, Teck L. Tan, Lin-Lin Wang, Duane D. Johnson
Duane D. Johnson
An Ising model exhibits zero-energy antiphase boundaries (APBs) and frustration on close-packed face-centered cubic (fcc) and triangular lattices. The frustration results in degenerate structures and chains of long-period superstructures forming a quasicontinuous ground-state “hull” in the formation energy versus composition (c) diagram. In alloys, a nonzero but small APB energy yields a c-dependent reduction in this degeneracy that affects the phase diagram topology and range of the two-phase coexistence. Using density functional theory combined with cluster expansions (CEs), we study Ag-Au alloys as a prototype and find the effective cluster interactions (dominated by nearest-neighbor pairs), predict energetics of millions of …
Grain Growth And Texture Development In Lithium Fluoride Thin Films, Hakkwan Kim, Alexander H. King
Grain Growth And Texture Development In Lithium Fluoride Thin Films, Hakkwan Kim, Alexander H. King
Alexander H. King
We have studied grain-growth and texture development in polycrystalline lithium fluoride thin films using dark-field transmission electron microscopy. We demonstrate that we can isolate the size distribution of 〈111〉 surface normal grains from the overall size distribution, based on simple and plausible assumptions about the texture. The {111} texture formation and surface morphology were also observed by x-ray diffraction and atomic force microscopy, respectively. The grain-size distributions become clearly bimodal as the annealing time increases, and we deduce that the short-time size distributions are also a sum of two overlapping peaks. The smaller grain-size peak in the distribution corresponds to …
Predicting Enthalpies Of Molecular Substances: Application To Libh4, Nikolai A. Zarkevich, Duane D. Johnson
Predicting Enthalpies Of Molecular Substances: Application To Libh4, Nikolai A. Zarkevich, Duane D. Johnson
Duane D. Johnson
For molecular substances exhibiting harmonic and nonharmonic vibrations, we present a first-principles approach to predict enthalpy differences between phases at finite temperatures, including solid-solid and melting. We apply it to the complex hydride LiBH4. Using ab initio molecular dynamics, we predict a structure for the high-T solid phase of lithium borohydride, and we propose an approximation to account for nonharmonic vibrations. We then predict the enthalpy changes for solid-solid transition, melting, and an H-storage reaction, all in agreement with experiment.
Posterminaries: More Or Less Modern, Alexander H. King
Posterminaries: More Or Less Modern, Alexander H. King
Alexander H. King
It is yet another sign that I am aging. More and more often when young researchers hand me a written report of their research, I find myself criticizing their introductory section: “You need to start your literature survey with the original papers on this topic. Go and read…” followed by a citation to some classic of the learned literature.
Control Of Porosity In Fluoride Thin Films Prepared By Vapor Deposition, Alexander H. King
Control Of Porosity In Fluoride Thin Films Prepared By Vapor Deposition, Alexander H. King
Alexander H. King
We have measured the porosity in thin films of lithium fluoride (LiF), magnesium fluoride (MgF2), barium fluoride (BaF2), and calcium fluoride (CaF2) as a function of the substrate temperature for films deposited by thermal evaporation onto glass substrates. The amount of porosity in the thin films was measured using an atomic force microscope and a quartz crystal thickness monitor. The porosity was very sensitive to the substrate temperature and decreased as the substrate temperature increased. Consistent behavior was observed among all of the materials in this study.
Posterminaries: Full Circle, Alexander H. King
Posterminaries: Full Circle, Alexander H. King
Alexander H. King
A few years ago, I was walking near the old Union Station in Pittsburgh with a colleague only slightly younger than myself, when we happened upon some large-scale relics of the steel industry displayed for public viewing. “You don’t see too many of those in public parking lots,” I offered. “Um… what is it?” was the response. I suppose I was just a little surprised that a prominent materials scientist did not recognize a Bessemer converter—arguably the principal source of wealth during the U.S. industrial revolution—but this conversation took place back when steel was in decline, and many university Materials …
Density Functional Study Of Structural Trends For Late-Transition-Metal 13-Atom Clusters, Lin-Lin Wang, Duane D. Johnson
Density Functional Study Of Structural Trends For Late-Transition-Metal 13-Atom Clusters, Lin-Lin Wang, Duane D. Johnson
Duane D. Johnson
Because reactivity increases as particle size decreases and competition between numerous structures are possible, which affects catalytic and magnetic properties, we study the structural trends of late-transition-metal 13-atom clusters using density functional theory within the generalized gradient approximation to exchange-correlation functional. We consider open structural motifs, such as bilayer and cubic (recently found to have lower energy), and find new bilayer candidates that are even lower in energy. To study the influence of d-orbital filling on structural trends, we focus on Pt, Pd, and Rh clusters and find several new, low-energy structures for Pt13 and Pd13 from searches using a …
Thermal Effects On Mechanical Grinding-Induced Surface Texture In Tetragonal Piezoelectrics, Wonyoung Chang, Alexander H. King, Keith J. Bowman
Thermal Effects On Mechanical Grinding-Induced Surface Texture In Tetragonal Piezoelectrics, Wonyoung Chang, Alexander H. King, Keith J. Bowman
Alexander H. King
The effect of temperature on grinding-induced texture in tetragonal lead zirconate titanate (PZT) and lead titanate (PT) has been investigated using in situ x-ray diffraction (XRD) with an area detector. In contrast with previous results on electrical poling, mechanically-ground PT and soft PZT materials retain strong ferroelastic textures during thermal cycling, even after excursions to temperatures slightly above the Curie temperature. The relationship between the residual stresses in the surface region, caused by grinding, and those resulting from domain wall motion is elucidated by in situ texture measurements obtained during thermal cycling.
How Surface Stresses Lead To Size-Dependent Mechanics Of Tensile Deformation In Nanowires, M. Ravi Shankar, Alexander H. King
How Surface Stresses Lead To Size-Dependent Mechanics Of Tensile Deformation In Nanowires, M. Ravi Shankar, Alexander H. King
Alexander H. King
It has been proposed that surface and interface stresses can modify the elastic behavior in nanomaterials such as nanowires. The authors show that surface stresses modify the tensile response of nanowires only when nonlinear elastic effects become important leading to cross terms between the applied stress and the surface stress. These effects are only significant when the radius of the nanowire is of the order of a few nanometers. The resulting alteration of tensile stiffness, though effected in part by the nonlinear elastic modulus, is particularly wrought by a modification of the stress state in the deformed nanowire.
Energy Pathways And Directionality In Deformation Twinning, S. Kibey, J. B. Liu, Duane D. Johnson, H. Sehitoglu
Energy Pathways And Directionality In Deformation Twinning, S. Kibey, J. B. Liu, Duane D. Johnson, H. Sehitoglu
Duane D. Johnson
We present ab initiodensity functional theory calculations of twinning energy pathways for two opposite twinning modes, (111)[112¯] and (111)[1¯1¯2], in fcc materials to examine the directional nature of twinning which cannot be explained by classical twin nucleationmodels or the “twinnability” criterion. By accounting for these energy pathways in a multiscale model, we quantitatively predict the critical twinning stress for the (111)[1¯1¯2] mode to be substantially higher compared to the favorable (111)[112¯] mode (whose predicted stresses are in agreement with experiment), thus, ruling out twinning in the (111)[1¯1¯2] mode.
Posterminaries: After Nabarro, Alexander H. King
Posterminaries: After Nabarro, Alexander H. King
Alexander H. King
With the passing of Frank Nabarro in July of this year, we have lost one of the founding fathers of materials science. His name appears in many of the textbooks from which we train our students today, and also on the spines of several volumes on dislocation theory, including his classic monograph on the subject. He rightly stands among the gods of our field. Ninety years old at his death, he was a sprightly dancer at the frontiers of knowledge, right up to the end.
Comment On “Structural Stability Of Complex Hydrides: Libh4 Revisited”, Duane D. Johnson, Nikolai A. Zarkevich
Comment On “Structural Stability Of Complex Hydrides: Libh4 Revisited”, Duane D. Johnson, Nikolai A. Zarkevich
Duane D. Johnson
A Comment on the Letter by Zbigniew Łodziana and Tejs Vegge, Phys. Rev. Lett. 93, 145501 (2004).
Posterminaries: The Scales Of Judgement, Alexander H. King
Posterminaries: The Scales Of Judgement, Alexander H. King
Alexander H. King
Materials scientists are generally well-versed in physics, and physics, above all, is a science of measurements. The first instinct of a physicist is to parse a problem in terms of its measurables in the dimensions of mass, length, and time, and it is the shifting of attention down the scale of length that particularly characterizes our present times as the Nano Age.
Posterminaries: Plain Text, Alexander H. King
Posterminaries: Plain Text, Alexander H. King
Alexander H. King
You just can’t win an argument with an English professor.
Thermal Effects On Domain Orientation Of Tetragonal Piezoelectrics Studied By In Situ X-Ray Diffraction, Wonyoung Chang, Alexander H. King, Keith J. Bowman
Thermal Effects On Domain Orientation Of Tetragonal Piezoelectrics Studied By In Situ X-Ray Diffraction, Wonyoung Chang, Alexander H. King, Keith J. Bowman
Alexander H. King
Thermal effects on domain orientation in tetragonal lead zirconate titanate (PZT) and lead titanate (PT) have been investigated by using in situ x-ray diffraction with an area detector. In the case of a soft PZT, it is found that the texture parameter called multiples of a random distribution (MRD) initially increases with temperature up to approximately 100 °C and then falls to unity at temperatures approaching the Curie temperature, whereas the MRD of hard PZT and PT initially undergoes a smaller increase or no change. The relationship between the mechanical strain energy and domain wall mobility with temperature is discussed.
Recycling Krylov Subspaces For Sequences Of Linear Systems, Michael L. Parks, Eric De Sturler, Greg Mackey, Duane D. Johnson, Spandan Maiti
Recycling Krylov Subspaces For Sequences Of Linear Systems, Michael L. Parks, Eric De Sturler, Greg Mackey, Duane D. Johnson, Spandan Maiti
Duane D. Johnson
Many problems in science and engineering require the solution of a long sequence of slowly changing linear systems. We propose and analyze two methods that significantly reduce the total number of matrix‐vector products required to solve all systems. We consider the general case where both the matrix and right‐hand side change, and we make no assumptions regarding the change in the right‐hand sides. Furthermore, we consider general nonsingular matrices, and we do not assume that all matrices are pairwise close or that the sequence of matrices converges to a particular matrix. Our methods work well under these general assumptions, and …
Solute/Defect-Mediated Pathway For Rapid Nanoprecipitation In Solid Solutions: Γ Surface Analysis In Fcc Al-Ag, Daniel Finkenstadt, Duane D. Johnson
Solute/Defect-Mediated Pathway For Rapid Nanoprecipitation In Solid Solutions: Γ Surface Analysis In Fcc Al-Ag, Daniel Finkenstadt, Duane D. Johnson
Duane D. Johnson
In face-centered-cubic (fcc) Al, stacking fault energy (SFE) is high at ca. 150mJ/m2, inhibiting stacking fault (SF) formation and dislocation motion. Yet Ag-rich hcp precipitates form rapidly in Al-rich fcc Al-Ag, even as the energy difference ΔEhcp−fcc between hcp and fcc homogeneous solid solution increases with Ag content. Using electronic density functional theory methods, we calculate the SFE γSF versus distance of Ag (111) planes from intrinsic (isf), extrinsic (esf) and twin (tsf) SFs. We find that an inhomogeneous distribution of Ag solute segregated in layers adjacent to SFs leads to favorable SFE, a manifestation of the well-known Suzuki effect. …
Generalized Planar Fault Energies And Twinning In Cu–Al Alloys, S. Kibey, J. B. Liu, Duane D. Johnson, H. Sehitoglu
Generalized Planar Fault Energies And Twinning In Cu–Al Alloys, S. Kibey, J. B. Liu, Duane D. Johnson, H. Sehitoglu
Duane D. Johnson
We report ab initio density functional theory calculations of generalized planar fault energies of fcc Cu–xAl (x=0, 5.0, and 8.3at.%) alloys. We investigate the effects of substitutional solute Al on the unstable intrinsic γus and twin γutstacking faultenergies (SFEs). Our results reveal an increased tendency of Cu–Al to deform preferentially by twinning with increasing Al content, consistent with experiment. We attribute this mechanical behavior to appreciable lowering of the twinning barrier γut, along with the stable intrinsic and twin SFEs.
Systematic, Multisite Short-Range-Order Corrections To The Electronic Structure Of Disordered Alloys From First Principles: The Kkr Nonlocal Cpa From The Dynamical Cluster Approximation, D. A. Biava, Subhradip Ghosh, Duane D. Johnson, W. A. Shelton, Andrei V. Smirnov
Systematic, Multisite Short-Range-Order Corrections To The Electronic Structure Of Disordered Alloys From First Principles: The Kkr Nonlocal Cpa From The Dynamical Cluster Approximation, D. A. Biava, Subhradip Ghosh, Duane D. Johnson, W. A. Shelton, Andrei V. Smirnov
Duane D. Johnson
Although the Korringa-Kohn-Rostoker coherent-potential approximation (KKR-CPA) is used widely to configurationally average and get electronic structures and energies of disordered alloys, a single-site CPA misses local environment effects, including short-range order (SRO). A proposed nonlocal CPA (NLCPA) recovers translational invariance of the effective medium via k-space coarse graining from the dynamical cluster approximation (DCA), where corrections are systematic as cluster size increases. We implement a first-principles KKR-NLCPA/DCA and show the effects of environment, including SRO, on the electronic structures of fcc CuAu and bcc NiAl.
Crossover Energetics For Halogenated Si(100): Vacancy Line Defects, Dimer Vacancy Lines, And Atom Vacancy Lines, G. J. Xu, Nikolai A. Zarkevich, Abhishek Agrawal, A. W. Signore, B. R. Trenhaile, Duane D. Johnson, J. H. Weaver
Crossover Energetics For Halogenated Si(100): Vacancy Line Defects, Dimer Vacancy Lines, And Atom Vacancy Lines, G. J. Xu, Nikolai A. Zarkevich, Abhishek Agrawal, A. W. Signore, B. R. Trenhaile, Duane D. Johnson, J. H. Weaver
Duane D. Johnson
We investigated surface patterning of I-Si(100)-(2×1) both experimentally and theoretically. Using scanning tunneling microscopy, we first examined I destabilization of Si(100)-(2×1) at near saturation. Dimer vacancies formed on the terraces at 600 K, and they grew into lines that were perpendicular to the dimer rows, termed vacancy line defects. These patterns were distinctive from those induced by Cl and Br under similar conditions since the latter formed atom and dimer vacancy lines that were parallel to the dimer rows. Using first-principles density functional theory, we determined the steric repulsive interactions associated with iodine and showed how the observed defect patterns …
Size-Driven Domain Reorientation In Hydrothermally Derived Lead Titanate Nanoparticles, Zhiyuan Ye, Elliot B. Slamovich, Alexander H. King
Size-Driven Domain Reorientation In Hydrothermally Derived Lead Titanate Nanoparticles, Zhiyuan Ye, Elliot B. Slamovich, Alexander H. King
Alexander H. King
High-resolution transmission electron microscopy studies of hydrothermally derived platelike lead titanate nanoparticles reveal that below a critical size of approximately 70 nm, the single ferroelectric domain polarization axis reorients from perpendicular to parallel to the plate. We suggest that during particle growth, ions in the hydrothermal processing medium compensate for the ferroelectric depolarization energy. When the processing medium is removed by washing and drying, single domain nanoparticles minimize their depolarization energy by c-axis flipping.
Importance Of Thermal Disorder On The Properties Of Alloys: Origin Of Paramagnetism And Structural Anomalies In Bcc-Based Fe1−Xalx, Andrei V. Smirnov, W. A. Shelton, Duane D. Johnson
Importance Of Thermal Disorder On The Properties Of Alloys: Origin Of Paramagnetism And Structural Anomalies In Bcc-Based Fe1−Xalx, Andrei V. Smirnov, W. A. Shelton, Duane D. Johnson
Duane D. Johnson
Fe1−xAlx exhibits interesting magnetic and anomalous structural properties as a function of composition and sample processing conditions arising from thermal or off-stoichiometric chemical disorder, and, although well studied, these properties are not understood. In stoichiometric B2 FeAl, including the effects of partial long-range order, i.e., thermal antisites, we find the experimentally observed paramagnetic response with nonzero local moments, in contrast to past investigations that find either a ferromagnetic or nonmagnetic state, both inconsistent with experiment. Moreover, from this magnetochemical coupling, we are able to determine the origins of the observed lattice constant anomalies found in Fe1−xAlx for x≃0.25–0.5 under various …