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Full-Text Articles in Physics

Diffraction Paradox: An Unusually Broad Diffraction Background Marks High Quality Graphene, Shen Chen, Michael Horn-Von Hoegen, Patricia A. Thiel, Michael C. Tringides Oct 2019

Diffraction Paradox: An Unusually Broad Diffraction Background Marks High Quality Graphene, Shen Chen, Michael Horn-Von Hoegen, Patricia A. Thiel, Michael C. Tringides

Chemistry Publications

The realization of the unusual properties of two-dimensional (2D) materials requires the formation of large domains of single-layer thickness, extending over the mesoscale. It is found that the formation of uniform graphene on SiC, contrary to textbook diffraction, is signaled by a strong bell-shaped component (BSC) around the (00) and G(10) spots (but not around the substrate spots). The BCS is also seen on graphene grown on metals, because a single uniform graphene layer can be also grown with large lateral size. It is only seen by electron diffraction but not with x-ray or He scattering. Although the origin ...


Mg Assisted Flux Growth And Characterization Of Single Crystalline Sm2co17, Tej Nath Lamichhane, Qisheng Lin, Valentin Taufour, Andriy Palasyuk, Tribhuwan Pandey, David Parker, Sergey L. Bud’Ko, Paul C. Canfield Mar 2019

Mg Assisted Flux Growth And Characterization Of Single Crystalline Sm2co17, Tej Nath Lamichhane, Qisheng Lin, Valentin Taufour, Andriy Palasyuk, Tribhuwan Pandey, David Parker, Sergey L. Bud’Ko, Paul C. Canfield

Ames Laboratory Accepted Manuscripts

This paper presents details of Mg-assisted flux growth of Sm2Co17 single crystals in a Ta crucible well below the melting temperature of binary Sm2Co17. Both the crushed single crystalline powder x-ray diffraction (XRD) and single crystalline XRD data revealed the Th2Zn17 type rhombohedral(R-3m) crystal structure. Ta atom is found to be statistically replacing the Co-Co dumbbell with its position being at the center of the dumbbell. The Curie temperature of our lightly Mg and Ta doped Sm2Co17 sample is determined to be ∼1100 K using method of generalized Bloch law fitting of easy axis spontaneous magnetization data.


Energetics Of Cu Adsorption And Intercalation At Graphite Step Edges, Yong Han, Ann Lii-Rosales, Michael C. Tringides, James W. Evans, Patricia A. Thiel Mar 2019

Energetics Of Cu Adsorption And Intercalation At Graphite Step Edges, Yong Han, Ann Lii-Rosales, Michael C. Tringides, James W. Evans, Patricia A. Thiel

Chemistry Publications

To assess the energetics of Cu intercalation on defective graphite, the chemical potentials and binding energies for Cu at graphite step edges are calculated for three main configurations: an isolated atom, a chain, and an atom attached to a chain. As expected, for Cu interacting directly with a graphite step edge, the strength of interaction depends on the stability of the step, with Cu binding more strongly at a less-stable step. However, the relationship is reversed when considering binding of a Cu atom attached to a chain. Taken together, these trends mean that if the graphite step is less stable ...


Kinetics, Energetics, And Size Dependence Of The Transformation From Pt To Ordered Ptsn Intermetallic Nanoparticles, Minda Chen, Yong Han, Tian Wei Goh, Rong Sun, Raghu V. Maligal‐Ganesh, Yuchen Pei, Chia‐ Kuang Tsung, James W. Evans, Wenyu Huang Jan 2019

Kinetics, Energetics, And Size Dependence Of The Transformation From Pt To Ordered Ptsn Intermetallic Nanoparticles, Minda Chen, Yong Han, Tian Wei Goh, Rong Sun, Raghu V. Maligal‐Ganesh, Yuchen Pei, Chia‐ Kuang Tsung, James W. Evans, Wenyu Huang

Chemistry Publications

The outstanding catalytic activity and chemical selectivity of intermetallic compounds make them excellent candidates for heterogeneous catalysis. However, the kinetics of their formation at the nanoscale is poorly understood or characterized, and precise control of their size, shape as well as composition during synthesis remains challenging. Here, using well-defined Pt nanoparticles (5 nm and 14 nm) encapsulated in mesoporous silica, we study the transformation kinetics from monometallic Pt to intermetallic PtSn at different temperatures by a series of time-evolution X-ray diffraction studies. Observations indicate an initial transformation stage mediated by Pt surface-controlled intermixing kinetics, followed by a second stage with ...


Squeezed Nanocrystals: Equilibrium Configuration Of Metal Clusters Embedded Beneath The Surface Of A Layered Material, Scott E. Julien, Ann Lii-Rosales, Kai-Tak Wan, Yong Han, Michael C. Tringides, James W. Evans, Patricia A. Thiel Jan 2019

Squeezed Nanocrystals: Equilibrium Configuration Of Metal Clusters Embedded Beneath The Surface Of A Layered Material, Scott E. Julien, Ann Lii-Rosales, Kai-Tak Wan, Yong Han, Michael C. Tringides, James W. Evans, Patricia A. Thiel

Chemistry Publications

Shapes of functional metallic nanocrystals, typically synthesized either free in solution or supported on surfaces, are key for controlling properties. Here, we consider a novel new class of metallic nanocrystals, copper islands embedded near the surface of graphite, which can be considered a model system for metals embedded beneath surfaces of layered materials, or beneath supported membranes. We develop a continuum elasticity (CE) model for the equilibrium shape of these islands, and compare its predictions with experimental data. The CE model incorporates appropriate surface energy, adhesion energies, and strain energy. The agreement between the CE model and the data is ...


Kinetics Of The Γ–Δ Phase Transition In Energetic Nitramine-Octahydro-1,3,5,7-Tetranitro-1,3,5,7-Tetrazocine, P. Bowlan, B. F. Henson, L. Smilowitz, Valery I. Levitas, N. Suvorova, D. Oschwald Jan 2019

Kinetics Of The Γ–Δ Phase Transition In Energetic Nitramine-Octahydro-1,3,5,7-Tetranitro-1,3,5,7-Tetrazocine, P. Bowlan, B. F. Henson, L. Smilowitz, Valery I. Levitas, N. Suvorova, D. Oschwald

Aerospace Engineering Publications

The solid, secondary explosive nitramine-octahydro-1,3,5,7-tetranitro-1,3,5,7 or HMX has four different stable polymorphs which have different molecular conformations, crystalline structures, and densities, making structural phase transitions between these nontrivial. Previous studies of the kinetics of the βδ HMX structural transition found this to happen by a nucleation and growth mechanism, where growth was governed by the heat of fusion, or melting, even though the phase transition temperature is more than 100 K below the melting point. A theory known as virtual melting could easily justify this since the large volume difference in the two ...


Reverse-Engineering Of Graphene On Metal Surfaces: A Case Study Of Embedded Ruthenium, Ann Lii-Rosales, Yong Han, Ka Man Yu, Dapeng Jing, Nathaniel Anderson, David Vaknin, Michael C. Tringides, James W. Evans, Michael S. Altman, Patricia A. Thiel Oct 2018

Reverse-Engineering Of Graphene On Metal Surfaces: A Case Study Of Embedded Ruthenium, Ann Lii-Rosales, Yong Han, Ka Man Yu, Dapeng Jing, Nathaniel Anderson, David Vaknin, Michael C. Tringides, James W. Evans, Michael S. Altman, Patricia A. Thiel

Chemistry Publications

Using scanning tunneling microscopy, x-ray photoelectron spectroscopy, and x-ray absorption spectroscopy, we show that Ru forms metallic nanoislands on graphite, covered by a graphene monolayer. These islands are air-stable, contain 2–4 layers of Ru, and have diameters on the order of 10 nm. To produce these nanoislands two conditions must be met during synthesis. The graphite surface must be ion-bombarded, and subsequently held at an elevated temperature (1000–1180 K) during Ru deposition. A coincidence lattice forms between the graphene overlayer and the Ru island top. Its characteristics—coincidence lattice constant, corrugation amplitude, and variation of carbon lattice appearance ...


Potential Of Mean Force For Two Nanocrystals: Core Geometry And Size, Hydrocarbon Unsaturation, And Universality With Respect To The Force Field, Curt Waltmann, Nathan Horst, Alex Travesset Jul 2018

Potential Of Mean Force For Two Nanocrystals: Core Geometry And Size, Hydrocarbon Unsaturation, And Universality With Respect To The Force Field, Curt Waltmann, Nathan Horst, Alex Travesset

Ames Laboratory Accepted Manuscripts

We present a detailed analysis of the interaction between two nanocrystals capped with ligands consisting of hydrocarbon chains by united atom molecular dynamics simulations. We analyze large cores (up to 10 nm in diameter) and ligands with unsaturated carbon bonds (oleic acid) and we investigate the accuracy of the computed potential of mean force by comparing different force fields. We also analyze the vortices that determine the bonding, including the case of asymmetric nanocrystals, and discuss effects related to the intrinsic anisotropy of the core. Overall our results are in agreement with the predictions of the recently proposed orbifold topological ...


Spatial–Temporal Spectroscopy Characterizations And Electronic Structure Of Methylammonium Perovskites, Zhaoyu Liu, K. C. Bhamu, Liang Luo, Satvik Shah, Joong-Mok Park, Di Cheng, Men Long, Rana Biswas, F. Fungara, Ruth Shinar, Joseph Shinar, Javier Vela, Jigang Wang Jul 2018

Spatial–Temporal Spectroscopy Characterizations And Electronic Structure Of Methylammonium Perovskites, Zhaoyu Liu, K. C. Bhamu, Liang Luo, Satvik Shah, Joong-Mok Park, Di Cheng, Men Long, Rana Biswas, F. Fungara, Ruth Shinar, Joseph Shinar, Javier Vela, Jigang Wang

Chemistry Publications

Using time-resolved laser-scanning confocal microscopy and ultrafast optical pump/THz probe spectroscopy, we measure photoluminescence and THz-conductivity in perovskite micro-crystals and films. Photoluminescence quenching and lifetime variations occur from local heterogeneity. Ultrafast THz-spectra measure sharp quantum transitions from excitonic Rydberg states, providing weakly bound excitons with a binding energy of ~13.5 meV at low temperatures. Ab-initio electronic structure calculations give a direct band gap of 1.64 eV, a dielectric constant ~18, heavy electrons, and light holes, resulting in weakly bound excitons, consistent with the binding energies from experiment. The complementary spectroscopy and simulations reveal fundamental insights into perovskite ...


Theoretical Prediction Of Crystallization Kinetics Of A Supercooled Lennard-Jones Fluid, K. G. S. H. Gunawardana, Xueyu Song May 2018

Theoretical Prediction Of Crystallization Kinetics Of A Supercooled Lennard-Jones Fluid, K. G. S. H. Gunawardana, Xueyu Song

Chemistry Publications

The first order curvature correction to the crystal-liquid interfacial free energy is calculated using a theoretical model based on the interfacial excess thermodynamic properties. The correction parameter (δ), which is analogous to the Tolman length at a liquid-vapor interface, is found to be 0.48 ± 0.05 for a Lennard-Jones (LJ) fluid. We show that this curvature correction is crucial in predicting the nucleation barrier when the size of the crystal nucleus is small. The thermodynamic driving force (Δμ) corresponding to available simulated nucleation conditions is also calculated by combining the simulated data with a classical density functional theory ...


The Crystal Facet-Dependent Electrochemical Performance Of Tio2 Nanocrystals For Heavy Metal Detection: Theoretical Prediction And Experimental Proof, Jianjun Liao, Fan Yang, Cai-Zhuang Wang, Shiwei Lin May 2018

The Crystal Facet-Dependent Electrochemical Performance Of Tio2 Nanocrystals For Heavy Metal Detection: Theoretical Prediction And Experimental Proof, Jianjun Liao, Fan Yang, Cai-Zhuang Wang, Shiwei Lin

Ames Laboratory Accepted Manuscripts

Tailored design/fabrication of electroanalytical materials with highly-active exposed crystal planes is of great importance for the development of electrochemical sensing. In this work, combining experimental and theoretical efforts, we reported a facile strategy to fabricate TiO2 nanocrystals with tunable electrochemical performance for heavy metal detection. Density functional theory (DFT) calculations indicated that TiO2 (001) facet showed relative larger adsorption energy and lower diffusion energy barrier toward heavy metal ions, which is favorable for obtaining better electrochemical stripping behaviors. Based on this prediction, a series of TiO2 nanocrystals with different ratios of exposed (001) and (101) facets were synthesized. Electrochemical ...


Local Structure Orders And Glass Forming Ability Of Ni-Nb Liquids, T. Q. Wen, Y. Zhang, Cai-Zhuang Wang, N. Wang, Kai-Ming Ho, Matthew J. Kramer May 2018

Local Structure Orders And Glass Forming Ability Of Ni-Nb Liquids, T. Q. Wen, Y. Zhang, Cai-Zhuang Wang, N. Wang, Kai-Ming Ho, Matthew J. Kramer

Ames Laboratory Accepted Manuscripts

Ab initio molecular dynamics simulations were performed to study the atomistic structures of Ni48Nb52, Ni59.5Nb40.5 and Ni75Nb25 liquids near their melting temperatures. It is found that the total coordination number only changes slightly across the compositions. However, there is significant difference in the chemical ordering. The Cluster Alignment method was used to identify the dominant local structure motifs. It is found that distorted and perfect icosahedral clusters are the most popular motifs around Ni atoms, while Z14, Z15, and Z16 Frank-Kasper polyhedra are dominant around Nb atoms. Among the three compositions, the eutectic composition (Ni59.5Nb40.5) has ...


Csmn4as3: A Layered Tetragonal Transition-Metal Pnictide Compound With An Antiferromagnetic Ground State, Abhishek Pandey, Saroj L. Samal, David C. Johnston Mar 2018

Csmn4as3: A Layered Tetragonal Transition-Metal Pnictide Compound With An Antiferromagnetic Ground State, Abhishek Pandey, Saroj L. Samal, David C. Johnston

Ames Laboratory Accepted Manuscripts

We report the synthesis and properties of a new layered tetragonal ternary compound CsMn4As3 (structure type, KCu4S3; space group, P4/mmm, no.123; and Z = 2). The material is a small band gap semiconductor and exhibits an antiferromagnetic ground state associated with Mn spins. The compound exhibits a signature of a distinct magnetic moment canting event at 150(5) K with a canting angle ≈ 0.3°. Although some features of the magnetic characteristics of this new compound are qualitatively similar to those of the related BaMn2As2, the underlying Mn sublattices of the two materials are quite different. While the ...


Liquid-Like Thermal Conduction In Intercalated Layered Crystalline Solids, B. Li, H. Wang, Y. Kawakita, Q. Zhang, M. Feygenson, H. L. Yu, D. Wu, K. Ohara, T. Kikuchi, K. Shibata, T. Yamada, X. K. Ning, Y. Chen, J. Q. He, David Vaknin, R. Q. Wu, K. Nakajima, M. G. Kanatzidis Mar 2018

Liquid-Like Thermal Conduction In Intercalated Layered Crystalline Solids, B. Li, H. Wang, Y. Kawakita, Q. Zhang, M. Feygenson, H. L. Yu, D. Wu, K. Ohara, T. Kikuchi, K. Shibata, T. Yamada, X. K. Ning, Y. Chen, J. Q. He, David Vaknin, R. Q. Wu, K. Nakajima, M. G. Kanatzidis

Ames Laboratory Accepted Manuscripts

As a generic property, all substances transfer heat through microscopic collisions of constituent particles1. A solid conducts heat through both transverse and longitudinal acoustic phonons, but a liquid employs only longitudinal vibrations2,3. As a result, a solid is usually thermally more conductive than a liquid. In canonical viewpoints, such a difference also serves as the dynamic signature distinguishing a solid from a liquid. Here, we report liquid-like thermal conduction observed in the crystalline AgCrSe2. The transverse acoustic phonons are completely suppressed by the ultrafast dynamic disorder while the longitudinal acoustic phonons are strongly scattered but survive, and are thus ...


Defect-Mediated, Thermally-Activated Encapsulation Of Metals At The Surface Of Graphite, Yinghui Zhou, Ann Lii-Rosales, Minsung Kim, Mark Wallingford, Dapeng Jing, Michael C. Tringides, Cai-Zhuang Wang, Patricia A. Thiel Feb 2018

Defect-Mediated, Thermally-Activated Encapsulation Of Metals At The Surface Of Graphite, Yinghui Zhou, Ann Lii-Rosales, Minsung Kim, Mark Wallingford, Dapeng Jing, Michael C. Tringides, Cai-Zhuang Wang, Patricia A. Thiel

Chemistry Publications

We show that 3 metals – Dy, Ru, and Cu – can form multilayer intercalated (encapsulated) islands at the graphite (0001) surface if 2 specific conditions are met: Defects are introduced on the graphite terraces to act as entry portals, and the metal deposition temperature is well above ambient. Focusing on Dy as a prototype, we show that surface encapsulation is much different than bulk intercalation, because the encapsulated metal takes the form of bulk-like rafts of multilayer Dy, rather than the dilute, single-layer structure known for the bulk compound. Carbon-covered metallic rafts even form for relatively unreactive metals (Ru and Cu ...


Ordered Networks Of Gold Nanoparticles Crosslinked By Dithiol‐Oligomers, Srikanth Nayak, Nathan Horst, Honghu Zhang, Wenjie Wang, Surya Mallapragada, Alex Travesset, David Vaknin Jan 2018

Ordered Networks Of Gold Nanoparticles Crosslinked By Dithiol‐Oligomers, Srikanth Nayak, Nathan Horst, Honghu Zhang, Wenjie Wang, Surya Mallapragada, Alex Travesset, David Vaknin

Chemical and Biological Engineering Publications

Controlled aggregation of nanoparticles into superlattices is a grand challenge in material science, where ligand based self‐assembly is the dominant route. Here, the self‐assembly of gold nanoparticles (AuNPs) that are crosslinked by water soluble oligo‐(ethylene glycol)‐dithiol (oEG‐dithiol) is reported and their 3D structure by small angle X‐ray scattering is determined. Surprisingly, a narrow region is found in the parameter space of dithiol linker‐length and nanoparticle size for which the crosslinked networks form short‐ranged FCC crystals. Using geometrical considerations and numerical simulations, the stability of the formed lattices is evaluated as a function ...


Recycled Sm-Co Bonded Magnet Filaments For 3d Printing Of Magnets, Helena A. Khazdozian, J. Sebastian Manzano, Kinjal Gandha, Igor I. Slowing, Ikenna C. Nlebedim Jan 2018

Recycled Sm-Co Bonded Magnet Filaments For 3d Printing Of Magnets, Helena A. Khazdozian, J. Sebastian Manzano, Kinjal Gandha, Igor I. Slowing, Ikenna C. Nlebedim

Ames Laboratory Accepted Manuscripts

Recycling of rare earth elements, such as Sm and Nd, is one technique towards mitigating long-term supply and cost concerns for materials and devices that depend on these elements. In this work recycled Sm-Co powder recovered from industrial grinding swarfs, or waste material from magnet processing, was investigated for use in preparation of filament for 3D printing of bonded magnets. Recycled Sm-Co powder recovered from swarfs was blended into polylactic acid (PLA). Up to 20 vol.% of the recycled Sm-Co in PLA was extruded at 160°C to produce a filament. It was demonstrated that no degradation of magnetic properties ...


A Molecular Debye-Hückel Theory Of Solvation In Polar Fluids: An Extension Of The Born Model, Tiejun Xiao, Xueyu Song Dec 2017

A Molecular Debye-Hückel Theory Of Solvation In Polar Fluids: An Extension Of The Born Model, Tiejun Xiao, Xueyu Song

Ames Laboratory Accepted Manuscripts

A dielectric response theory of solvation beyond the conventional Born model for polar fluids is presented. The dielectric response of a polar fluid is described by a Born response mode and a linear combination of Debye-Hückel-like response modes that capture the nonlocal response of polar fluids. The Born mode is characterized by a bulk dielectric constant, while a Debye-Hückel mode is characterized by its corresponding Debye screening length. Both the bulk dielectric constant and the Debye screening lengths are determined from the bulk dielectric function of the polar fluid. The linear combination coefficients of the response modes are evaluated in ...


Nucleation And Growth Kinetics For Intercalated Islands During Deposition On Layered Materials With Isolated Point-Like Surface Defects, Yong Han, Ann Lii-Rosales, Y. Zhou, C.-J. Wang, M. Kim, Michael C. Tringides, Cai-Zhuang Wang, Patricia A. Thiel, James W. Evans Oct 2017

Nucleation And Growth Kinetics For Intercalated Islands During Deposition On Layered Materials With Isolated Point-Like Surface Defects, Yong Han, Ann Lii-Rosales, Y. Zhou, C.-J. Wang, M. Kim, Michael C. Tringides, Cai-Zhuang Wang, Patricia A. Thiel, James W. Evans

Ames Laboratory Accepted Manuscripts

Theory and stochastic lattice-gas modeling is developed for the formation of intercalated metal islands in the gallery between the top layer and the underlying layer at the surface of layered materials. Our model for this process involves deposition of atoms, some fraction of which then enter the gallery through well-separated point-like defects in the top layer. Subsequently, these atoms diffuse within the subsurface gallery leading to nucleation and growth of intercalated islands nearby the defect point source. For the case of a single point defect, continuum diffusion equation analysis provides insight into the nucleation kinetics. However, complementary tailored lattice-gas modeling ...


A Benign Synthesis Of Alane By The Composition-Controlled Mechanochemical Reaction Of Sodium Hydride And Aluminum Chloride, Ihor Z. Hlova, Jennifer Goldston, Shalbh Gupta, Takeshi Kobayashi, Marek Pruski, Vitalij K. Pecharsky Oct 2017

A Benign Synthesis Of Alane By The Composition-Controlled Mechanochemical Reaction Of Sodium Hydride And Aluminum Chloride, Ihor Z. Hlova, Jennifer Goldston, Shalbh Gupta, Takeshi Kobayashi, Marek Pruski, Vitalij K. Pecharsky

Ames Laboratory Accepted Manuscripts

Solid-state mechanochemical synthesis of alane (AlH3) starting from sodium hydride (NaH) and aluminum chloride (AlCl3) has been achieved at room temperature. The transformation pathway of this solid-state reaction was controlled by a step-wise addition of AlCl3 to the initial reaction mixture that contained sodium hydride in excess of stoichiometric amount. As in the case of previously investigated LiH-AlCl3 system, complete selectivity was achieved whereby formation of unwanted elemental aluminum was fully suppressed, and AlH3 was obtained in quantitative yield. Reaction progress during each step was investigated by means of solid-state NMR and powder X-ray diffraction ...


Polar Intermetallics Pr5co2ge3 And Pr7co2ge4 With Planar Hydrocarbon‐Like Metal Clusters, Qisheng Lin, Kaiser Aguirre, Scott M. Saunders, Timothy A. Hackett, Yong Liu, Valentin Taufour, Durga Paudyal, Sergey L. Bud’Ko, Paul C. Canfield, Gordon J. Miller Aug 2017

Polar Intermetallics Pr5co2ge3 And Pr7co2ge4 With Planar Hydrocarbon‐Like Metal Clusters, Qisheng Lin, Kaiser Aguirre, Scott M. Saunders, Timothy A. Hackett, Yong Liu, Valentin Taufour, Durga Paudyal, Sergey L. Bud’Ko, Paul C. Canfield, Gordon J. Miller

Chemistry Publications

Planar hydrocarbon‐like metal clusters may foster new insights linking organic molecules with conjugated π–π bonding interactions and inorganic structures in terms of their bonding characteristics. However, such clusters are uncommon in polar intermetallics. Herein, we report two polar intermetallic phases, Pr5Co2Ge3 and Pr7Co2Ge4, both of which feature such planar metal clusters, namely, ethylene‐like [Co2Ge4] clusters plus the concatenated forms and polyacene‐like [Co2Ge2]n ribbons in Pr5Co2Ge3, and 1,2,4,5‐tetramethylbenzene‐like [Co4Ge6] cluster in Pr7Co2Ge4. Just as in the related planar organic structures, these metal–metalloid species are dominated by covalent bonding interactions. Both ...


Crystal Structure, Homogeneity Range And Electronic Structure Of Rhombohedral Γ-Mn5al8, Srinivasa Thimmaiah, Zachary Tener, Tej N. Lamichhane, Paul C. Canfield, Gordon J. Miller Jul 2017

Crystal Structure, Homogeneity Range And Electronic Structure Of Rhombohedral Γ-Mn5al8, Srinivasa Thimmaiah, Zachary Tener, Tej N. Lamichhane, Paul C. Canfield, Gordon J. Miller

Chemistry Publications

The γ-region of the Mn–Al phase diagram between 45 and 70 at.% Al was re-investigated by a combination of powder and single crystal X-ray diffraction as well as EDS analysis to establish the distribution of Mn and Al atoms. Single crystals of γ-Mn5–x Al8+x were grown using Sn-flux at 650 °C. The crystal structure, atomic coordinates and site occupancy parameters of γ-Mn5−x Al8+x phases were refined from single crystal X-ray data. The γ-Mn5-x Al8+x phase adopts the rhombohedral Cr5Al8-type structure rather than a cubic γ-brass structure. The refined compositions from two crystals extracted ...


Chemical Disorder In Topological Insulators: A Route To Magnetism Tolerant Topological Surface States, M. Carmen Martínez-Velarte, Bernhard Kretz, María Moro-Lagares, Myriam H. Aguirre, Trevor A. Riedemann, Thomas A. Lograsso, Luis MorellóN, M. Ricardo Ibarra, AráN Garcia-Lekue, David Serrate Jul 2017

Chemical Disorder In Topological Insulators: A Route To Magnetism Tolerant Topological Surface States, M. Carmen Martínez-Velarte, Bernhard Kretz, María Moro-Lagares, Myriam H. Aguirre, Trevor A. Riedemann, Thomas A. Lograsso, Luis MorellóN, M. Ricardo Ibarra, AráN Garcia-Lekue, David Serrate

Materials Science and Engineering Publications

We show that the chemical inhomogeneity in ternary three-dimensional topological insulators preserves the topological spin texture of their surface states against a net surface magnetization. The spin texture is that of a Dirac cone with helical spin structure in the reciprocal space, which gives rise to spin-polarized and dissipation-less charge currents. Thanks to the nontrivial topology of the bulk electronic structure, this spin texture is robust against most types of surface defects. However, magnetic perturbations break the time-reversal symmetry, enabling magnetic scattering and loss of spin coherence of the charge carriers. This intrinsic incompatibility precludes the design of magnetoelectronic devices ...


Tailoring Nanoscale Morphology Of Polymer: Fullerene Blends Using Electrostatic Field, Moneim Elshobaki, Ryan S. Gebhardt, John Carr, William Lindemann, Wenjie Wang, Eric Grieser, Swaminathan Venkatesan, Evan Ngo, Ujjal Bhattacharjee, Joseph Strzalka, Zhang Jiang, Qiquan Qiao, Jacob W. Petrich, David Vaknin, Sumit Chaudhary Jan 2017

Tailoring Nanoscale Morphology Of Polymer: Fullerene Blends Using Electrostatic Field, Moneim Elshobaki, Ryan S. Gebhardt, John Carr, William Lindemann, Wenjie Wang, Eric Grieser, Swaminathan Venkatesan, Evan Ngo, Ujjal Bhattacharjee, Joseph Strzalka, Zhang Jiang, Qiquan Qiao, Jacob W. Petrich, David Vaknin, Sumit Chaudhary

Chemistry Publications

To tailor the nanomorphology in polymer/fullerene blends, we study the effect of electrostatic field (E-field) on the solidification of poly(3-hexylthiophene-2, 5-diyl) (P3HT):[6,6]-phenyl-C61-butyric acid methyl ester (PC60BM) bulk heterojunction (BHJ). In addition to control; wet P3HT:PC60BM thin films were exposed to E-field of Van de Graaff (VDG) generator at three different directions—horizontal (H), tilted (T), and vertical (V)—relative to the plane of the substrate. Surface and bulk characterizations of the field-treated BHJs affirmed that fullerene molecules can easily penetrate the spaghetti-like P3HT and move up and down following the E-field. Using E-field treatment ...


Adsorption Of Dysprosium On The Graphite (0001) Surface: Nucleation And Growth At 300 K, Emma J. Kwolek, Huaping Lei, Ann Lii-Rosales, Mark Wallingford, Yinghui Zhou, Cai-Zhuang Wang, Michael C. Tringides, James W. Evans Dec 2016

Adsorption Of Dysprosium On The Graphite (0001) Surface: Nucleation And Growth At 300 K, Emma J. Kwolek, Huaping Lei, Ann Lii-Rosales, Mark Wallingford, Yinghui Zhou, Cai-Zhuang Wang, Michael C. Tringides, James W. Evans

Physics and Astronomy Publications

We have studied nucleation and growth of Dy islands on the basal plane of graphite at 300 K using scanning tunneling microscopy, density functional theory (DFT) in a form that includes van der Waals interactions, and analytic theory. The interaction of atomic Dy with graphite is strong, while the diffusion barrier is small. Experiment shows that at 300 K, the density of nucleated islands is close to the value predicted for homogeneous nucleation, using critical nucleus size of 1 and the DFT-derived diffusion barrier. Homogeneous nucleation is also supported by the monomodal shape of the island size distributions. Comparison with ...


125te Nmr And Seebeck Effect In Bi2te3 Synthesized From Stoichiometric And Te-Rich Melts, E. M. Levin, Trevor M. Riedemann, A. Howard, Na Hyun Jo, Sergey L. Bud’Ko, Paul C. Canfield, Thomas A. Lograsso Nov 2016

125te Nmr And Seebeck Effect In Bi2te3 Synthesized From Stoichiometric And Te-Rich Melts, E. M. Levin, Trevor M. Riedemann, A. Howard, Na Hyun Jo, Sergey L. Bud’Ko, Paul C. Canfield, Thomas A. Lograsso

Materials Science and Engineering Publications

Bi2Te3 is a well-known thermoelectric material and, as a new form of quantum matter, a topological insulator. Variation of local chemical composition in Bi2Te3 results in formation of several types of atomic defects, including Bi and Te vacancies and Bi and Te antisite defects; these defects can strongly affect material functionality via generation of free electrons and/or holes. Nonuniform distribution of atomic defects produces electronic inhomogeneity, which can be detected by 125Te nuclear magnetic resonance (NMR). Here we report on 125Te NMR and Seebeck effect (heat to electrical energy conversion) for two single crystalline samples: (#1) grown from stoichiometric ...


Comparison Of S-Adsorption On (111) And (100) Facets Of Cu Nanoclusters, Jeffrey S. Boschen, Jiyoung Lee, Theresa L. Windus, James W. Evans, Patricia A. Thiel, Da-Jiang Liu Oct 2016

Comparison Of S-Adsorption On (111) And (100) Facets Of Cu Nanoclusters, Jeffrey S. Boschen, Jiyoung Lee, Theresa L. Windus, James W. Evans, Patricia A. Thiel, Da-Jiang Liu

Physics and Astronomy Publications

In order to gain insight into the nature of chemical bonding of sulfur atoms on coinage metal surfaces, we compare the adsorption energy and structural parameters for sulfur at four-fold hollow (4fh) sites on (100) facets and at three-fold hollow (3fh) sites on (111) facets of Cu nanoclusters. Consistent results are obtained from localized atomic orbital and plane-wave based density functional theory using the same functionals. PBE and its hybrid counterpart (PBE0 or HSE06) also give similar results. 4fh sites are preferred over 3fh sites with stronger bonding by ∼0.6 eV for nanocluster sizes above ∼280 atoms. However, for ...


Superconducting Properties Of Rh 9 In 4 S 4 Single Crystals, Udhara S. Kaluarachchi, Qisheng Lin, Weiwei Xie, Valentin Taufour, S. L. Bud’Ko, Gordon J. Miller, Paul C. Canfield Jan 2016

Superconducting Properties Of Rh 9 In 4 S 4 Single Crystals, Udhara S. Kaluarachchi, Qisheng Lin, Weiwei Xie, Valentin Taufour, S. L. Bud’Ko, Gordon J. Miller, Paul C. Canfield

Chemistry Publications

The synthesis and crystallographic, thermodynamic, and transport properties of single crystalline Rh9In4S4 were studied. The resistivity, magnetization, and specific heat measurements all clearly indicate bulk superconductivity with a critical temperature, Tc∼2.25 K. The Sommerfeld coefficient γ and the Debye temperature (ΘD) were found to be 34 mJ mol−1 K−2 and 217 K, respectively. The observed specific heat jump, ΔC/γTc=1.66, is larger than the expected BCS weak coupling value of 1.43. Ginzburg-Landau (GL) ratio of the low-temperature GL-penetration depth, λGL≈5750 Å, to the GL-coherence length, ξGL≈94 Å, is large: κ ∼60 ...


Oxygen Trapped By Rare Earth Tetrahedral Clusters In Nd4feos6: Crystal Structure, Electronic Structure, And Magnetic Properties, Qisheng Lin, Valentin Taufour, Yuemei Zhang, Max Wood, Thomas Drtina, Sergey L. Bud’Ko, Paul C. Canfield, Gordon J. Miller Sep 2015

Oxygen Trapped By Rare Earth Tetrahedral Clusters In Nd4feos6: Crystal Structure, Electronic Structure, And Magnetic Properties, Qisheng Lin, Valentin Taufour, Yuemei Zhang, Max Wood, Thomas Drtina, Sergey L. Bud’Ko, Paul C. Canfield, Gordon J. Miller

Chemistry Publications

Single crystals of Nd4FeOS6 were grown from an Fe–S eutectic solution. Single crystal X-ray diffraction analysis revealed a Nd4MnOSe6-type structure (P63mc, a=9.2693(1) Å, c=6.6650(1)Å, V=495.94(1) Å3, Z=2), featuring parallel chains of face-sharing [FeS6×1/2]4− trigonal antiprisms and interlinked [Nd4OS3]4+ cubane-like clusters. Oxygen atoms were found to be trapped by Nd4 clusters in the [Nd4OS3]4+ chains. Structural differences among Nd4MnOSe6-type Nd4FeOS6and the related La3CuSiS7− and Pr8CoGa3-type structures have been described. Magnetic susceptibility measurements on Nd4FeOS6 suggested the dominance of antiferromagnetic interactions at low ...


Superconductivity Versus Structural Phase Transition In The Closely Related Bi2rh3.5s2 And Bi2rh3s2, Udhara S. Kaluarachchi, Weiwei Xie, Qisheng Lin, Valentin Taufour, Sergey L. Bud'ko, Gordon J. Miller, Paul C. Canfield May 2015

Superconductivity Versus Structural Phase Transition In The Closely Related Bi2rh3.5s2 And Bi2rh3s2, Udhara S. Kaluarachchi, Weiwei Xie, Qisheng Lin, Valentin Taufour, Sergey L. Bud'ko, Gordon J. Miller, Paul C. Canfield

Ames Laboratory Publications

Single crystals of Bi2Rh3S2 and Bi2Rh3.5S2 were synthesized by solution growth, and the crystal structures and thermodynamic and transport properties of both compounds were studied. In the case ofBi2Rh3S2, a structural first-order transition at around 165 K is identified by single-crystal diffraction experiments, with clear signatures visible in resistivity, magnetization, and specific heat data. No superconducting transition for Bi2Rh3S2 was observed down to 0.5 K. In contrast, no structural phase transition at high temperature was observed for Bi2Rh3.5S2; however, bulk superconductivity with a critical temperature, Tc≈1.7 K, was observed. The Sommerfeld coefficient γ and the ...