Jennifer Niedziela

The new cold neutron chopper spectrometer at the Spallation Neutron Source: Design and performance

The design and performance of the new cold neutron chopper spectrometer (CNCS) at the Spallation Neutron Source in Oak Ridge are described. CNCS is a direct-geometry inelastic time-of-flight spectrometer, designed essentially to cover the same energy and momentum transfer ranges as IN5 at ILL, LET at ISIS, DCS at NIST, TOFTOF at FRM-II, AMATERAS at J-PARC, PHAROS at LANSCE, and NEAT at HZB, at similar energy resolution. Measured values of key figures such as neutron flux at sample position and energy resolution are compared between measurements and ray tracing Monte Carlo simulations, and good agreement (better than 20% of absolute numbers) has been achieved. The instrument performs very well in the cold and thermal neutron energy ranges, and promises to become a workhorse for the neutron scattering community for quasielastic and inelastic scattering experiments.

A comparison of four direct geometry time-of-flight spectrometers at the Spallation Neutron Source

The Spallation Neutron Source at Oak Ridge National Laboratory now hosts four direct geometry time-of-flight chopper spectrometers. These instruments cover a range of wave-vector and energy transfer space with varying degrees of neutron flux and resolution. The regions of reciprocal and energy space available to measure at these instruments are not exclusive and overlap significantly. We present a direct comparison of the capabilities of this instrumentation, conducted by data mining the instrument usage histories, and specific scanning regimes. In addition, one of the common science missions for these instruments is the study of magnetic excitations in condensed matter systems. We have measured the powder averaged spin wave spectra in one particular sample using each of these instruments, and use these data in our comparisons.

A radial collimator for a time-of-flight neutron spectrometer

We have engineered and installed a radial collimator for use in the scattered beam of a neutron time-of-flight spectrometer at a spallation neutron source. The radial collimator may be used with both thermal and epithermal neutrons, reducing the detected scattering intensity due to material outside of the sample region substantially. The collimator is located inside of the sample chamber of the instrument, which routinely cycles between atmospheric conditions and cryogenic vacuum. The oscillation and support mechanism of the collimator allow it to be removed from use without breaking vacuum. We describe here the design and characterization of this radial collimator.

Anharmonic lattice dynamics of Ag_2O studied by inelastic neutron scattering and first principles molecular dynamics simulations

Inelastic neutron scattering measurements on silver oxide (Ag_2O) with the cuprite structure were Performed at temperatures from40 to 400 K, and Fourier transform far-infrared spectra were measured From 100 to 300K. The measured phonon densities of states and the infrared spectra showed unusually large energy shifts with temperature, and large linewidth broadenings. First principles molecular dynamics (MD) calculations were performed at various temperatures, successfully accounting for the negative thermal expansion (NTE) and local dynamics. Using the Fourier-transformed velocity autocorrelation method, the MD calculations reproduced the large anharmonic effects of Ag_2O, and were in excellent agreement with the neutron scattering data. The quasiharmonic approximation (QHA) was less successful in accounting for much of the phonon behavior. The QHA could account for some of the NTE below 250 K, although not at higher temperatures. Strong anharmonic effects were found for both phonons and for the NTE. The lifetime broadenings of Ag_2O were explained by anharmonic perturbation theory, which showed rich interactions between the Ag-dominated modes and the O-dominated modes in both up- and down-conversion processes.

Stripe antiferromagnetic spin fluctuations in SrCo2As2.

Inelastic neutron scattering measurements of paramagnetic SrCo2As2 at T=5 K reveal antiferromagnetic (AFM) spin fluctuations that are peaked at a wave vector of Q(AFM)=(1/2,1/2,1) and possess a large energy scale. These stripe spin fluctuations are similar to those found in AFe2As2 compounds, where spin-density wave AFM is driven by Fermi surface nesting between electron and hole pockets separated by Q(AFM). SrCo2As2 has a more complex Fermi surface and band-structure calculations indicate a potential instability toward either a ferromagnetic or stripe AFM ground state. The results suggest that stripe AFM magnetism is a general feature of both iron and cobalt-based arsenides and the search for spin fluctuation-induced unconventional superconductivity should be expanded to include cobalt-based compounds.

Local structural variation as source of magnetic moment reduction in BaFe2As2

We report time-of-flight neutron powder diffraction results on stoichiometric BaFe2As2. Pair distribution function analysis shows that the orthorhombic distortion in the a-b plane at short distances are significantly different from the average lattice distortion, indicating local variations in the lattice at the short-range. We propose that this local variation reflects a high density of nano-twins, short-ranged structures which locally affect the magnetic alignment. This results suggests that the discrepancies between the observed and calculated magnetic moments in BaFe2As2 arise partly from short-ranged variation of the lattice in the a-b plane.

Phonon softening near the structural transition in BaFe2As2 observed by inelastic x-ray scattering

In this work we present the results of an inelastic x-ray scattering experiment detailing the behavior of the transverse acoustic [110] phonon in BaFe{sub 2}As{sub 2} as a function of temperature. When cooling through the structural transition temperature, the transverse acoustic phonon energy is reduced from the value at room temperature, reaching a maximum shift near inelastic momentum transfer q = 0.1. This softening of the lattice results in a change of the symmetry from tetragonal to orthorhombic at the same temperature as the transition to long-range antiferromagnetic order. While the lattice distortion is minor, the anisotropy in the magnetic exchange constants in pnictide parent compounds is large. We suggest mechanisms of electron-phonon coupling to describe the interaction between the lattice softening and the onset of magnetic ordering.

Spin excitations in BaFe1.84CO0.16As2 superconductor observed by inelastic neutron scattering

Superconductivity appears to compete against the spin density wave in Fe pnictides. But the optimally doped samples show a quasitwodimensional spin excitation centered at the (0.5, 0.5, L) wavevector, the spin resonance peak , that is strongly tied to the onset of superconductivity. By inelastic neutron scattering on single crystals we show the similarities and differences of the spin excitations in BaFe1.84Co0.16As2,with respect to the spin excitations in the cuprates that exhibit hightemperature superconductivity. Unlike in the cuprates the resonance peak in this compound is asymmetric in energy, but as in the cuprates the resonance occurs as an enhancement to a part of the spin excitation spectrum which extends to higher energy and higher temperature. PACS # 74.70.b, 74.20.Mn, 78.70.Nx, 74.25.Ha

Nuclear quantum effect with pure anharmonicity and the anomalous thermal expansion of silicon

Significance Silicon has a peculiar negative thermal expansion at low temperature. This behavior has been understood with a “quasiharmonic” theory where low-energy phonons decrease in frequency with volume contraction. We report inelastic neutron scattering measurements of phonon dispersions over a wide range of temperatures. These measurements cast doubt upon quasiharmonic theory, which predicts the wrong sign for most phonon shifts with temperature. Fully anharmonic ab initio calculations correctly predict the phonon shifts and thermal expansion. Crystal structure, anharmonicity, and nuclear quantum effects all play important roles in the thermal expansion of silicon, and a simple mechanical explanation is inappropriate. The quantum effect of nuclear vibrations is also expected to be important for thermophysical properties of many materials. Despite the widespread use of silicon in modern technology, its peculiar thermal expansion is not well understood. Adapting harmonic phonons to the specific volume at temperature, the quasiharmonic approximation, has become accepted for simulating the thermal expansion, but has given ambiguous interpretations for microscopic mechanisms. To test atomistic mechanisms, we performed inelastic neutron scattering experiments from 100 K to 1,500 K on a single crystal of silicon to measure the changes in phonon frequencies. Our state-of-the-art ab initio calculations, which fully account for phonon anharmonicity and nuclear quantum effects, reproduced the measured shifts of individual phonons with temperature, whereas quasiharmonic shifts were mostly of the wrong sign. Surprisingly, the accepted quasiharmonic model was found to predict the thermal expansion owing to a large cancellation of contributions from individual phonons.

Magnetic structure and spin excitations in BaMn2Bi2

We present a single crystal neutron scattering study of BaMn2Bi2, a recently synthesized material with the same ThCr2Si2type structure found in several Fe-based unconventional superconducting materials. We show long range magnetic order, in the form of a G-type antiferromagnetic structure, to exist up to 390 K with an indication of a structural transition at 100 K. Utilizing inelastic neutron scattering we observe a spin-gap of 16 meV, with spin-waves extending up to 55 meV. We find these magnetic excitations are well fit to a J1-J2-Jc Heisenberg model and present values for the exchange interactions. The spin wave spectrum appears to be unchanged by the 100 K structural phase transition.