Crystal structure and magnetic ordering of RNi Si compounds

The element distributions and the magnetic ordering behaviour of compounds RNi₁₀Si₂ (R = Tb, Dy, Ho, Er, Tm) have been studied by neutron powder diffraction down to temperatures of 1.6 K. The compounds crystallize in an ordered variant of the ThMn₁₂ structure type in the tetragonal space group P4/nmm. An ordered 1:1 distribution of Ni and Si on sites 4d and 4e, respectively, corresponds to a modulation vector [0, 0, 1] with respect to the space group I4/mmm of the ThMn₁₂ structure. TbNi₁₀Si₂ orders antiferromagnetically below T _N = 4.5 K with a magnetic propagation vector of [0, 0, 1/2]. The magnetic Tb moments, 8.97(2) /Tb atom at 1.6 K, are aligned along the c-axis. The Ni sites in TbNi₁₀Si₂ do not carry any ordered magnetic moments. The compounds with R = Dy, Ho, Er, and Tm are paramagnetic down to 1.6 K and 3.0 K, respectively. Received 10 July 2002 / Received in final form 12 September 2002 Published online 29 October 2002     

DYNGA: a general purpose QM-MM-MD program. I. Application to water

We present a general purpose QM-MM-MD engine (DYNGA) designed to test alternative hybrid Hamiltonians geared towards the treatment of problems of interest in structural biology including the use of experimental data constraints. In this first presentation we use DYNGA to explore the behaviour of a traditional QM-MM approach in the treatment of the water—water interaction. We find the potential energy hypersurface for the water dimer computed with the HF 4–31G*/TIP3P hybrid Hamiltonian tends to be too flat. We also explore the effect of using traditional QM-MM techniques on proton wires and conclude there is a need for improvement, possibly addressed by using polarizable force fields.     

Instability of Interfaces in the Antiferromagnetic XXZ Chain at Zero Temperature

 For the antiferromagnetic, highly anisotropic XZ and XXZ quantum spin chains, we impose periodic boundary conditions on chains with an odd number of sites to force an interface (or kink) into the chain. We prove that the energy of the interface depends on the momentum of the state. This shows that at zero temperature the interface in such chains is not stable. This is in contrast to the ferromagnetic XXZ chain for which the existence of localized interface ground states has been proven for any amount of anisotropy in the Ising-like regime. Received: 15 August 2002 / Accepted: 8 January 2003 Published online: 14 April 2003 RID="⋆" ID="⋆" ? Copyright rests with the authors. Reproduction of the entire article for non-commercial purposes is permitted. Communicated by M. Aizenman     

Unusual thermal conductivity of the negative thermal expansion material, ZrW2O8

In order to investigate the relationship between negative thermal expansion and other thermal properties, the thermal conductivity of the α-phase of ZrW₂O₈ has been determined from 1.9 to 390 K. In addition, the heat capacity was measured from 1.9 to 300 K. The thermal conductivity of ZrW₂O₈ is low, glass-like and close to its theoretical minimum value. The phonon-phonon coupling of the highly anharmonic low-frequency modes which are responsible for negative thermal expansion in ZrW₂O₈ appears to be highly efficient, leading to short phonon mean free paths and exceptionally low thermal conductivity.     

A fixed-point equation for the high-temperature phase of discrete lattice spin systems

A fixed-point equation on an infinite-dimensional space is proposed as an alternative to the usual definition of the infinite-volume limit in discrete lattice spin systems in the high-temperature phase. It is argued heuristically that the free energy and correlation functions one obtains by solving this equation agree with the usual definitions of these quantities. A theorem is then proved that says that if a certain finite-volume condition is satisfied, then this fixed-point equation has a solution and the resulting free energy is analytic in the parameters in the Hamiltonian. For particular values of the temperature this finite-volume condition may be checked with the help of a computer. The two-dimensional Ising model is considered as a test case, and it is shown that the finite-volume condition is satisfied for0.77 _critical.     

Aeroacoustic sources of motorcycle helmet noise

The prevalence of noise in the riding of motorcycles has been a source of concern to both riders and researchers in recent times. Detailed flow field information will allow insight into the flow mechanisms responsible for the production of sound within motorcycle helmets. Flow field surveys of this nature are not found in the available literature which has tended to focus on sound pressure levels at ear as these are of interest for noise exposure legislation. A detailed flow survey of a commercial motorcycle helmet has been carried out in combination with surface pressure measurements and at ear acoustics. Three potential noise source regions are investigated, namely, the helmet wake, the surface boundary layer and the cavity under the helmet at the chin bar. Extensive information is provided on the structure of the helmet wake including its frequency content. While the wake and boundary layer flows showed negligible contributions to at-ear sound the cavity region around the chin bar was identified as a key noise source. The contribution of the cavity region was investigated as a function of flow speed and helmet angle both of which are shown to be key factors governing the sound produced by this region.     

Direct evidence of the dependence of surface state density on the size of SnO2 nanoparticles observed by scanning tunnelling spectroscopy

In this work, we report a scanning tunnelling spectroscopy (STS) study of 30 and 10 nm tin dioxide nanoparticles. The STS spectra give a surface band gap of 2.5 eV for both samples and show that the density of surface states in the band gap is around 6 times higher for the 30 nm particles than for the 10 nm particles. This provides direct experimental evidence for our theoretical model, which predicts a decrease in the surface state density as the particle size decreases, and partly accounts for the improved sensitivity of gas sensing devices fabricated with nanoparticles.