B. C. Sales

Oak Ridge National Laboratory, Oak Ridge, Florida, United States

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Publications (574)1728.86 Total impact

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    ABSTRACT: Equiatomic alloys (e.g. high entropy alloys) have recently attracted considerable interest due to their exceptional properties, which might be closely related to their extreme disorder induced by the chemical complexity. In order to understand the effects of chemical complexity on their fundamental physical properties, a family of (eight) Ni-based, face-center-cubic (FCC), equiatomic alloys, extending from elemental Ni to quinary high entropy alloys, has been synthesized, and their electrical, thermal, and magnetic properties are systematically investigated in the range of 4–300 K by combining experiments with ab initio Korring-Kohn-Rostoker coherent-potential-approximation (KKR-CPA) calculations. The scattering of electrons is significantly increased due to the chemical (especially magnetic) disorder. It has weak correlation with the number of elements but strongly depends on the type of elements. Thermal conductivities of the alloys are largely lower than pure metals, primarily because the high electrical resistivity suppresses the electronic thermal conductivity. The temperature dependence of the electrical and thermal transport properties is further discussed, and the magnetization of five alloys containing three or more elements is measured in magnetic fields up to 4 T.
    Preview · Article · Feb 2016 · Scientific Reports
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    ABSTRACT: Transition-metal oxides often exhibit complex magnetic behavior due to the strong interplay between atomic-structure, electronic and magnetic degrees of freedom. Cobaltates, especially, exhibit complex behavior because of cobalt’s ability to adopt various valence and spin state configurations. The case of the oxygen-deficient perovskite Sr3YCo4O10+x (SYCO) has attracted considerable attention because of persisting uncertainties about its structure and the origin of the observed room temperature ferromagnetism. Here we report a combined investigation of SYCO using aberration-corrected scanning transmission electron microscopy and density functional theory calculations. Guided by theoretical results on Co-O distances projected on different planes, the atomic-scale images of several different orientations, especially of the fully oxygenated planes, allow the unambiguous extraction of the underlying structure. The calculated magnetic properties of the new structure are in excellent agreement with the experimental data.
    Preview · Article · Jan 2016 · Scientific Reports
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    ABSTRACT: The coexistence and competition between superconductivity and electronic orders, such as spin or charge density waves, have been a central issue in high transition-temperature (${T_{\rm c}}$) superconductors. Unlike other iron-based superconductors, FeSe exhibits nematic ordering without magnetism whose relationship with its superconductivity remains unclear. More importantly, a pressure-induced fourfold increase of ${T_{\rm c}}$ has been reported, which poses a profound mystery. Here we report high-pressure magnetotransport measurements in FeSe up to $\sim9$ GPa, which uncover a hidden magnetic dome superseding the nematic order. Above ${\sim6}$ GPa the sudden enhancement of superconductivity (${T_{\rm c}\le38.3}$ K) accompanies a suppression of magnetic order, demonstrating their competing nature with very similar energy scales. Above the magnetic dome we find anomalous transport properties suggesting a possible pseudogap formation, whereas linear-in-temperature resistivity is observed above the high-${T_{\rm c}}$ phase. The obtained phase diagram highlights unique features among iron-based superconductors, but bears some resemblance to that of high-${T_{\rm c}}$ cuprates.
    Preview · Article · Dec 2015
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    ABSTRACT: The interactions between electrons and phonons drive a large array of technologically relevant material properties including ferroelectricity, thermoelectricity, and phase-change behaviour. In the case of many group IV-VI, V, and related materials, these interactions are strong and the materials exist near electronic and structural phase transitions. Their close proximity to phase instability produces a fragile balance among the various properties. The prototypical example is PbTe whose incipient ferroelectric behaviour has been associated with large phonon anharmonicity and thermoelectricity. Experimental measurements on PbTe reveal anomalous lattice dynamics, especially in the soft transverse optical phonon branch. This has been interpreted in terms of both giant anharmonicity and local symmetry breaking due to off-centering of the Pb ions. The observed anomalies have prompted renewed theoretical and computational interest, which has in turn revived focus on the extent that electron-phonon interactions drive lattice instabilities in PbTe and related materials. Here, we use Fourier-transform inelastic x-ray scattering (FT-IXS) to show that photo-injection of free carriers stabilizes the paraelectric state. With support from constrained density functional theory (CDFT) calculations, we find that photoexcitation weakens the long-range forces along the cubic direction tied to resonant bonding and incipient ferroelectricity. This demonstrates the importance of electronic states near the band edges in determining the equilibrium structure.
    Preview · Article · Nov 2015
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    ABSTRACT: Within the BaFe2As2 crystal lattice, we partially substitute thallium for barium and report the effects of interlayer coupling in Ba1-xTlxFe2As2 crystals. We demonstrate the unusual effects of magneto-elastic coupling and charge doping in this iron-arsenide material, whereby Neel temperature rises with small x, and then falls with additional x. Specifically, we find that Neel and structural transitions in BaFe2As2 (TN =Ts= 133 K) increase for x=0.05 (TN = 138 K, Ts = 140 K) from magnetization, heat capacity, resistivity, and neutron diffraction measurements. Evidence from single crystal X-ray diffraction and first principles calculations attributes the stronger magnetism in x=0.05 to magneto-elastic coupling related to the shorter intraplanar Fe-Fe bond distance. With further thallium substitution, the transition temperatures decrease for x = 0.09 (TN = Ts = 131 K), and this is due to charge doping. We illustrate that small changes related to 3d transition-metal state can have profound effects on magnetism.
    Full-text · Article · Nov 2015
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    ABSTRACT: A grand challenge in materials research is to understand complex electronic correlation and non-equilibrium atomic interactions, and how such intrinsic properties and dynamic processes affect energy transfer and defect evolution in irradiated materials. Here we report that chemical disorder, with an increasing number of principal elements and/or altered concentrations of specific elements, in single-phase concentrated solid solution alloys can lead to substantial reduction in electron mean free path and orders of magnitude decrease in electrical and thermal conductivity. The subsequently slow energy dissipation affects defect dynamics at the early stages, and consequentially may result in less deleterious defects. Suppressed damage accumulation with increasing chemical disorder from pure nickel to binary and to more complex quaternary solid solutions is observed. Understanding and controlling energy dissipation and defect dynamics by altering alloy complexity may pave the way for new design principles of radiation-tolerant structural alloys for energy applications.
    Full-text · Article · Oct 2015 · Nature Communications
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    ABSTRACT: Single crystals of (Nd1-xCex)2Fe14B are grown out of Fe-(Nd,Ce) flux. Chemical and structural analysis of the crystals indicates that (Nd1-xCex)2Fe14B forms a solid solution until at least x = 0.38 with a Vegard-like variation of the lattice constants with x. Refinements of single crystal neutron diffraction data indicate that Ce has a slight site preference (7:3) for the 4g rare earth site over the 4f site. Magnetization measurements show that for x = 0.38 the saturation magnetization at 400 K, a temperature important to applications, falls from 29.8 for the parent Nd2Fe14B to 27.6 (mu)B/f.u., the anisotropy field decreases from 5.5 T to 4.7 T, and the Curie temperature decreases from 586 to 543 K. First principles calculations carried out within density functional theory are used to explain the decrease in magnetic properties due to Ce substitution. Though the presence of the lower-cost and more abundant Ce slightly affects these important magnetic characteristics, this decrease is not large enough to affect a multitude of applications. Ce-substituted Nd2Fe14B is therefore a potential high-performance permanent magnet material with substantially reduced Nd content.
    Full-text · Article · Aug 2015
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    ABSTRACT: We investigate the magnetic properties of the series Sr2Ir1-xRuxO4 with neutron, resonant x-ray and magnetization measurements. The results indicate an evolution and coexistence of magnetic structures via a spin flop transition from ab-plane to c-axis collinear order as the 5d Ir4+ ions are replaced with an increasing concentration of 4d Ru4+ ions. The magnetic structures within the ordered regime of the phase diagram (x<0.3) are reported. Despite the changes in magnetic structure no alteration of the Jeff=1/2 ground state is observed. The behavior of Sr2Ir1-xRuxO4 is consistent with electronic phase separation and diverges from a standard scenario of hole doping. The role of lattice alterations with doping on the magnetic and insulating behavior is considered. The results presented here provide insight into the magnetic insulating states in strong spin-orbit coupled materials and the role perturbations play in altering the behavior.
    No preview · Article · Aug 2015 · Physical Review B
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    B. C. Sales · M. A. Susner · B. S. Conner · J. Q. Yan · A. F. May
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    ABSTRACT: Compounds based on the Fe2P structure have continued to attract interest because of the interplay between itinerant and localized magnetism in a non-centrosymmetric crystal structure, and because of the recent developments of these materials for magnetocaloric applications. Here we report the growth and characterization of mm size single crystals of FeMnP0.8Si0.2. Single crystal x-ray diffraction, magnetization, resistivity, Hall and heat capacity data are reported. Surprisingly, the crystals exhibit itinerant antiferromagnetic order below 158 K with no hint of ferromagnetic behavior in the magnetization curves and with the spins ordered primarily in the ab plane. The room temperature resistivity is close to the Ioffe-Regel limit for a metal. Single crystal x-ray diffraction indicates a strong preference for Mn to occupy the larger pyramidal 3g site. The cation site preference in the as-grown crystals and the antiferromagnetism are not changed after high temperature anneals and a rapid quench to room temperature.
    Full-text · Article · Jul 2015 · Physical Review B
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    ABSTRACT: A high-pressure study of the lattice dynamics in the filled skutterudite Eu0.84Fe4Sb12 was carried out by means of x-ray powder diffraction and nuclear inelastic scattering. The anharmonicity of particular phonon modes was characterized by mode and element specific Grüneisen parameters. The large anharmonicity of the rattling optical mode that is hybridized with the acoustical phonons at ambient pressure is reduced at high pressure as the phonon modes decouple. This result suggests that anharmonic coupling between acoustic and optical phonon modes plays a central role in the reduced thermal conductivity.
    No preview · Article · Jun 2015 · Physical Review B

  • No preview · Article · May 2015 · Chemistry of Materials
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    ABSTRACT: Recent investigations have shown that Fe$_{1+y}$Te$_{1-x}$Se$_{x}$ can be made superconducting by annealing it in Se and O vapors. The current lore is that these chalcogen vapors induce superconductivity by removing the magnetic excess Fe atoms. To investigate this phenomenon we performed a combination of magnetic susceptibility, specific heat and transport measurements together with scanning tunneling microscopy and spectroscopy and density functional theory calculations on Fe$_{1+y}$Te$_{1-x}$Se$_{x}$ treated with Te vapor. We conclude that the main role of the Te vapor is to quench the magnetic moments of the excess Fe atoms by forming FeTe$_{m}$ (m $\geq$ 1) complexes. We show that the remaining FeTe$_{m}$ complexes are still damaging to the superconductivity and therefore that their removal potentially could further improve superconductive properties in these compounds.
    Full-text · Article · May 2015 · Physical Review B
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    ABSTRACT: The high temperature magnetic order in SrRu$_2$O$_6$ was studied by measuring magnetization and neutron powder diffraction with both polarized and unpolarized neutrons. SrRu$_2$O$_6$ crystallizes into the hexagonal lead antimonate (PbSb$_2$O$_6$, space group \textit{P}$\overline{3}$1\textit{m}) structure with layers of edge-sharing RuO$_6$ octahedra separated by Sr$^{2+}$ ions. SrRu$_2$O$_6$ orders at $T_N$=565\,K with Ru moments coupled antiferromagnetically both in-plane and out-of-plane. The magnetic moment is 1.30(2) $\mu_\mathrm{B}$/Ru at room temperature and is along the crystallographic \textit{c}-axis in the G-type magnetic structure. We performed density functional calculations with constrained RPA to obtain the electronic structure and effective intra- and inter-orbital interaction parameters. The projected density of states show strong hybridization between Ru 4$d$ and O 2$p$. By downfolding to the target $t_{2g}$ bands we extracted the effective magnetic Hamiltonian. We performed Monte Carlo simulations to determine the transition temperature as a function of inter- and intra-plane couplings and find weak inter plane coupling, 3\% of the intra-plane coupling, permits three dimensional magnetic order at $T_N$. As suggested by the magnetic susceptibility, two-dimensional correlations persist above $T_N$ due to the strong intra-plane coupling.
    Full-text · Article · Apr 2015 · Physical Review B
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    ABSTRACT: CrSiTe3 has attracted recent interest as a candidate single-layer ferromagnetic semiconductor, but relatively little is known about the bulk properties of this material. Here, we report single-crystal X-ray diffraction, magnetic properties, thermal conductivity, vibrational, and optical spectroscopies and compare our findings with complementary electronic structure and lattice dynamics principles calculations. The high temperature paramagnetic phase is characterized by strong spin-lattice interactions that give rise to glassy behavior, negative thermal expansion, and an optical response that reveals that CrSiTe3 is an indirect gap semiconductor with indirect and direct band gaps at 0.4 and 1.2 eV, respectively. Measurements of the phonons across the 33 K ferromagnetic transition provide additional evidence for strong coupling between the magnetic and lattice degrees of freedom. The Si-Te stretching and Te displacement modes are sensitive to the magnetic ordering transition, a finding that we discuss in terms of the superexchange mechanism. Spin-lattice coupling constants are also extracted.
    Full-text · Article · Apr 2015 · APL Materials
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    ABSTRACT: Lattice distortions corresponding to Ba displacements with respect to the FeAs sublattice are revealed to break the room-temperature tetragonal symmetry in Ba(Fe1-x Cox )2 As2. The displacements yield twin domains of the size of ≈10 nm. The domain size correlates with the magnitude of the local Fe magnetic moment and its non-monotonic dependence on Co concentration. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
    Full-text · Article · Mar 2015 · Advanced Materials
  • M J Neish · M P Oxley · J Guo · B C Sales · L J Allen · M F Chisholm
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    ABSTRACT: MnFePSi compounds are promising materials for magnetic refrigeration as they exhibit a giant magnetocaloric effect. From first principles calculations and experiments on bulk materials, it has been proposed that this is due to the Mn and Fe atoms preferentially occupying two different sites within the atomic lattice. A recently developed technique was used to deconvolve the obscuring effects of both multiple elastic scattering and thermal diffuse scattering of the probe in an atomic resolution electron energy-loss spectroscopy investigation of a MnFePSi compound. This reveals, unambiguously, that the Mn atoms preferentially occupy the 3g site in a hexagonal crystal structure, confirming the theoretical predictions. After deconvolution, the data exhibit a difference in the Fe L_{2,3} ratio between the 3f and 3g sites consistent with differences in magnetic moments calculated from first principles, which are also not observed in the raw data.
    No preview · Article · Mar 2015 · Physical Review Letters
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    ABSTRACT: High quality single crystals of BaFe12O19 were grown using the floating zone technique in 100 atm of flowing oxygen. Single crystal neutron diffraction was used to determine the nuclear and magnetic structures of BaFe12O19 at 4 K and 295 K. At both temperatures, there exist local electric dipoles formed by the off-mirror-plane displacements of magnetic Fe3+ ions at the bipyramidal sites. The displacement at 4 K is about half of that at room temperature. The temperature dependence of the specific heat shows no anomaly associated with long range polar ordering in the temperature range from 1.90 to 300 K. The inverse dielectric permittivity, 1/ε, along the c-axis shows a T 2 temperature dependence between 10 K and 20 K, with a significantly reduced temperature dependence displayed below 10 K. Moreover, as the sample is cooled below 1.4 K there is an anomalous sharp upturn in 1/ε. These features resemble those of classic quantum paraelectrics such as SrTiO3. The presence of the upturn in 1/ε indicates that BaFe12O19 is a critical quantum paraelectric system with Fe3+ ions involved in both magnetic and electric dipole formation.
    Full-text · Article · Mar 2015 · APL Materials
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    ABSTRACT: The vibrational behavior of heavy substitutional impurities $(M=\phantom{\rule{4.pt}{0ex}}\text{Ir},\phantom{\rule{4.pt}{0ex}}\text{Os})$ in ${\text{Fe}}_{1$-${}x}{M}_{x}\text{Si}\phantom{\rule{4.pt}{0ex}}(x=0,0.02,0.04,0.1)$ was investigated with a combination of inelastic neutron scattering (INS), transport measurements, and first-principles simulations. Our INS measurements on single crystals mapped the four-dimensional dynamical structure factor, $S(\mathbf{Q},E)$, for several compositions and temperatures. Our results show that both Ir and Os impurities lead to the formation of a weakly dispersive resonance vibrational mode, in the energy range of the acoustic phonon dispersions of the FeSi host. We also show that Ir doping, which introduces free carriers, leads to softened interatomic force constants compared to doping with Os, which is isoelectronic to Fe. We analyze the phonon $S(\mathbf{Q},E)$ from INS through a Green's-function model incorporating the phonon self-energy based on first-principles density functional theory simulations, and we study the disorder-induced lifetimes on large supercells. Calculations of the quasiparticle spectral functions in the doped system reveal the hybridization between the resonance and the acoustic phonon modes. Our results demonstrate a strong interaction of the host acoustic dispersions with the resonance mode, likely leading to the large observed suppression in lattice thermal conductivity.
    No preview · Article · Mar 2015 · Physical Review B
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    ABSTRACT: We have examined the crystallographic and magnetic properties of single crystals of CrI3, an easily cleavable, layered and insulating ferromagnet with a Curie temperature of 61 K. Our X-ray diffraction studies reveal a first-order crystallographic phase transition occurring near 210-220 K upon warming, with significant thermal hysteresis. The low-temperature structure is rhombohedral (R3̅, BiI3-type) and the high-temperature structure is monoclinic (C2/m, AlCl3-type). We find evidence for coupling between the crystallographic and magnetic degrees of freedom in CrI3, observing an anomaly in the interlayer spacing at the Curie temperature and an anomaly in the magnetic susceptibility at the structural transition. First-principles calculations reveal the importance of proper treatment of the long-ranged interlayer forces, and van der Waals density functional theory does an excellent job of predicting the crystal structures and their relative stability. Calculations also suggest that the ferromagnetic order found in the bulk material may persist into monolayer form, suggesting that CrI3 and other chromium trihalides may be promising materials for spintronic and magnetoelectronic research.
    No preview · Article · Jan 2015 · Chemistry of Materials
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    ABSTRACT: The pressure induced crystalline collapse at 14.7 GPa of the semiconductor clathrate Sr8Ga16 Ge 30 and its polyamorphic structures are reported up to 35 GPa. In-situ total scattering measurements under pressure allow the direct microscopic inspection of the mechanisms associated with the pressure induced amorphization in these systems, as well as the structure of the recovered phase. It is observed that, between 14.7 and 35 GPa, the second peak in the structure factor function gradually disappears. Analysis of the radial distribution function extracted from those data indicates a systematic lengthening of the nearest-neighbor framework bonds. This feature is associated with gradual cage collapse and breakdown of the tetrahedral structure. This suggests a change in the local bonding in the high density amorphous form, similarly to that observed in other semiconductor clathrates and elemental silicon. Upon recovery from high pressure, the sample remains amorphous and, while there is some indication of the guest-host cage reforming, it does not seem that the tetrahedral coordination is fully reestablished. As such, the compression-decompression process in these systems gives rise to three distinct amorphous forms.
    No preview · Article · Jan 2015 · Applied Physics Letters

Publication Stats

16k Citations
1,728.86 Total Impact Points


  • 1981-2015
    • Oak Ridge National Laboratory
      • • Materials Science and Technology Division
      • • Solid State Division
      • • Chemical Sciences Division
      Oak Ridge, Florida, United States
  • 2011
    • Los Alamos National Laboratory
      • Materials Science and Technology Division
      Лос-Аламос, California, United States
  • 2005-2009
    • University of Tennessee
      • • Department of Materials Science and Engineering
      • • Department of Physics & Astronomy
      Knoxville, TN, United States
  • 2006
    • American Physical Society
      Maryland, United States
  • 2003
    • North Carolina State University
      • Department of Materials Science and Engineering
      Raleigh, NC, United States
  • 2002
    • National Institute of Standards and Technology
      GAI, Maryland, United States
  • 1997-2002
    • The University of Tennessee Medical Center at Knoxville
      Knoxville, Tennessee, United States
  • 2000
    • University of California, San Diego
      • Department of Physics
      San Diego, California, United States
    • Iowa State University
      • Ames Laboratory
      Ames, Iowa, United States
  • 1998
    • Argonne National Laboratory
      • Division of Materials Science
      Lemont, Illinois, United States