Breaking the geometric magnetic frustration in controlled off-stoichiometric LuMn1+zO3+o compounds

Thermal-history dependent magnetoelastic transition in (Mn,Fe)2(P,Si)

The thermal-history dependence of the magnetoelastic transition in (Mn,Fe)2(P,Si) compounds has been investigated using high-resolution neutron diffraction. As-prepared samples display a large difference in paramagnetic-ferromagnetic (PM-FM) transition temperature compared to cycled samples. The initial metastable state transforms into a lower...

Evidence of non-Dzyaloshinskii–Moriya ferromagnetism in epitaxial BiFeO3 films

X-ray diffraction analysis and high-resolution electron microscopy of BiFeO3 films prepared by dc magnetron sputtering on single-crystal LaAlO3 (001) substrates reveal that the films have a highly c-oriented orthorhombic crystalline structure. The magnetic properties of the BiFeO3 films are typical of ensembles of interacting superparamagnetic...

Tunable thermal hysteresis in MnFe(P,Ge) compounds

Structural, magnetic, and magnetocaloric properties of the MnFe(P,Ge) compounds were systematically studied on both bulk alloys and melt-spun ribbons. The experimental results show that the critical behavior of the phase transition can be controlled by changing either the compositions or the annealing conditions. The thermal hysteresis is found...

Ca(AlH4)2, CaAlH5, and CaH2+6LiBH4: Calculated dehydrogenation enthalpy, including zero point energy, and the structure of the phonon spectra

The dehydrogenation enthalpies of Ca(AlH4)2, CaAlH5, and CaH2+6LiBH4 have been calculated using density functional theory calculations at the generalized gradient approximation level. Harmonic phonon zero point energy (ZPE) corrections have been included using Parlinski’s direct method. The dehydrogenation of Ca(AlH4)2 is exothermic, indicating...

Structural and functional studies of the iron storage protein ferritin from Pyrococcus furiosus

This research focuses on the iron storage protein ferritin. Ferritin is a protein involved in iron homeostasis by storing Fe(II) excess in the form of an Fe(III) mineral core in the presence of oxygen and by releasing iron during iron deficiency. Ferritins are vital for human health. Their malfunction may lead among other diseases to anemia,...

Crystal structure and band gap determination of HfO2 thin films

Valence electron energy loss spectroscopy (VEELS) and high resolution transmission electron microscopy (HRTEM) are performed on three different HfO2 thin films grown on Si (001) by chemical vapor deposition (CVD) or atomic layer deposition (ALD). For each sample the band gap (Eg) is determined by low-loss EELS analysis. The Eg values are then...

Investigation of Corrosion and Cathodic Protection in Reinforced Concrete. I: Application of Electrochemical Techniques

The electrochemical behavior of steel reinforcement in conditions of corrosion and cathodic protection was studied, using electrochemical impedance spectroscopy (EIS) and compared to reference (noncorroding) conditions. Polarization resistance (PR) method and potentiodynamic polarization (PDP) were employed as well, in addition to ac 2 pin...

Phonon driven proton transfer in crystals with short strong hydrogen bonds

Recent work on understanding why protons migrate with increasing temperature in short, strong hydrogen bonds is extended here to three more organic, crystalline systems. Inelastic neutron scattering and density functional theory based simulations are used to investigate structure, vibrations, and dynamics of these systems as functions of...

Intermolecular interactions in solid benzene

The lattice dynamics and molecular vibrations of benzene and deuterated benzene crystals are calculated from force constants derived from density-functional theory (DFT) calculations and compared with measured inelastic neutron-scattering spectra. A very small change (0.5%) in lattice parameter is required to obtain real lattice-mode frequencies...

Molecular-dynamics analysis of the diffusion of molecular hydrogen in all-silica sodalite

In order to investigate the technical feasibility of crystalline porous silicates as hydrogen storage materials, the self-diffusion of molecular hydrogen in all-silica sodalite is modeled using large-scale classical molecular-dynamics simulations employing full lattice flexibility. In the temperature range of 700–1200 K, the diffusion...