Epitaxial strain adaption in chemically disordered FeRh thin films

Strain and strain adaption mechanisms in modern functional materials are of crucial importance for their performance. Understanding these mechanisms will advance innovative approaches for material properties engineering. Here we study the strain adaption mechanism in a thin film model system as function of epitaxial strain. Chemically disordered FeRh thin films are deposited on W-V buffer layers, which allow for large variation of the preset lattice constants, e.g. epitaxial boundary condition. It is shown by means of high resolution X-ray reciprocal space maps and transmission electron microscopy that the system reacts with a tilting mechanism of the structural units in order to adapt to the lattice constants of the buffer layer. This response explained by density functional theory calculations, which evidence an energetic minimum for structures with a distortion of c/a =0.87. The experimentally observed tilting mechanism is induced by this energy gain and allows the system to remain in the most favorable structure. In general, it is shown that the use of epitaxial model heterostructures consisting of alloy buffer layers of fully miscible elements and the functional material of interest allows to study strain adaption behaviors in great detail. This approach makes even small secondary effects observable, such as the directional tilting of the structural domains identified in the present case study

Quantitative atomic spectroscopy for primary thermometry

Quantitative spectroscopy has been used to measure accurately the Doppler-broadening of atomic transitions in $^{85}$Rb vapor. By using a conventional platinum resistance thermometer and the Doppler thermometry technique, we were able to determine $k_B$ with a relative uncertainty of $4.1\times 10^{-4}$, and with a deviation of $2.7\times 10^{-4}$ from the expected value. Our experiment, using an effusive vapour, departs significantly from other Doppler-broadened thermometry (DBT) techniques, which rely on weakly absorbing molecules in a diffusive regime. In these circumstances, very different systematic effects such as magnetic sensitivity and optical pumping are dominant. Using the model developed recently by Stace and Luiten, we estimate the perturbation due to optical pumping of the measured $k_B$ value was less than $4\times 10^{-6}$. The effects of optical pumping on atomic and molecular DBT experiments is mapped over a wide range of beam size and saturation intensity, indicating possible avenues for improvement. We also compare the line-broadening mechanisms, windows of operation and detection limits of some recent DBT experiments

Effect of head group and lipid tail oxidation in the cell membrane revealed through integrated simulations and experiments

We report on multi-level atomistic simulations for the interaction of reactive oxygen species (ROS) with the head groups of the phospholipid bilayer, and the subsequent effect of head group and lipid tail oxidation on the structural and dynamic properties of the cell membrane. Our simulations are validated by experiments using a cold atmospheric plasma as external ROS source. We found that plasma treatment leads to a slight initial rise in membrane rigidity, followed by a strong and persistent increase in fluidity, indicating a drop in lipid order. The latter is also revealed by our simulations. This study is important for cancer treatment by therapies producing (extracellular) ROS, such as plasma treatment. These ROS will interact with the cell membrane, first oxidizing the head groups, followed by the lipid tails. A drop in lipid order might allow them to penetrate into the cell interior (e.g., through pores created due to oxidation of the lipid tails) and cause intracellular oxidative damage, eventually leading to cell death. This work in general elucidates the underlying mechanisms of ROS interaction with the cell membrane at the atomic level

Iron porphyrin molecules on Cu(001): Influence of adlayers and ligands on the magnetic properties

The structural and magnetic properties of Fe octaethylporphyrin (OEP) molecules on Cu(001) have been investigated by means of density functional theory (DFT) methods and X-ray absorption spectroscopy. The molecules have been adsorbed on the bare metal surface and on an oxygen-covered surface, which shows a $\sqrt{2}\times2\sqrt{2}R45^{\circ}$ reconstruction. In order to allow for a direct comparison between magnetic moments obtained from sum-rule analysis and DFT we calculate the dipolar term $7$, which is also important in view of the magnetic anisotropy of the molecule. The measured X-ray magnetic circular dichroism shows a strong dependence on the photon incidence angle, which we could relate to a huge value of $7$, e.g. on Cu(001) $7$ amounts to -2.07\,\mbo{} for normal incidence leading to a reduction of the effective spin moment $m_s + 7$. Calculations have also been performed to study the influence of possible ligands such as Cl and O atoms on the magnetic properties of the molecule and the interaction between molecule and surface, because the experimental spectra display a clear dependence on the ligand, which is used to stabilize the molecule in the gas phase. Both types of ligands weaken the hybridization between surface and porphyrin molecule and change the magnetic spin state of the molecule, but the changes in the X-ray absorption are clearly related to residual Cl ligands.Comment: 17 figures, full articl

Impact of lattice dynamics on the phase stability of metamagnetic FeRh: Bulk and thin films

We present phonon dispersions, element-resolved vibrational density of states (VDOS) and corresponding thermodynamic properties obtained by a combination of density functional theory (DFT) and nuclear resonant inelastic X-ray scattering (NRIXS) across the metamagnetic transition of B2 FeRh in the bulk material and thin epitaxial films. We see distinct differences in the VDOS of the antiferromagnetic (AF) and ferromagnetic (FM) phase which provide a microscopic proof of strong spin-phonon coupling in FeRh. The FM VDOS exhibits a particular sensitivity to the slight tetragonal distortions present in epitaxial films, which is not encountered in the AF phase. This results in a notable change in lattice entropy, which is important for the comparison between thin film and bulk results. Our calculations confirm the recently reported lattice instability in the AF phase. The imaginary frequencies at the $X$-point depend critically on the Fe magnetic moment and atomic volume. Analyzing these non vibrational modes leads to the discovery of a stable monoclinic ground state structure which is robustly predicted from DFT but not verified in our thin film experiments. Specific heat, entropy and free energy calculated within the quasiharmonic approximation suggest that the new phase is possibly suppressed because of its relatively smaller lattice entropy. In the bulk phase, lattice degrees of freedom contribute with the same sign and in similar magnitude to the isostructural AF-FM phase transition as the electronic and magnetic subsystems and therefore needs to be included in thermodynamic modeling.Comment: 15 pages, 12 figure

ParkIndex: Validation and Application of a Pragmatic Measure of Park Access and Use

Composite metrics integrating park availability, features, and quality for a given address or neighborhood are lacking. The purposes of this study were to describe the validation, application, and demonstration of ParkIndex in four diverse communities. This study occurred in Fall 2018 in 128 census block groups within Seattle(WA), Brooklyn(NY), Raleigh(NC), and Greenville County(SC). All parks within a half-mile buffer were audited to calculate a composite park quality score, and select households provided data about use of proximal parks via an online, map-based survey. For each household, the number of parks, total park acreage, and average park quality score within one half-mile were calculated using GIS. Logistic regression was used to identify a parsimonious model predicting park use. ParkIndex values (representing the probability of park use) were mapped for all study areas and after scenarios involving the addition and renovation/improvement of parks. Out of 360 participants, 23.3% reported visiting a park within the past 30 days. The number of parks (OR = 1.36, 95% CI = 1.15–1.62), total park acreage (OR = 1.13, 95% CI = 1.07–1.19), and average park quality score (OR = 1.04, 95% CI = 1.01–1.06) within one half-mile were all associated with park use. Composite ParkIndex values across the study areas ranged from 0 to 100. Hypothetical additions of or renovations to study area parks resulted in ParkIndex increases of 22.7% and 19.2%, respectively. ParkIndex has substantial value for park and urban planners, citizens, and researchers as a common metric to facilitate awareness, decision-making, and intervention planning related to park access, environmental justice, and community health

Maf links Neuregulin1 signaling to cholesterol synthesis in myelinating Schwann cells

Cholesterol is a major constituent of myelin membranes, which insulate axons and allow saltatory conduction. Therefore, Schwann cells, the myelinating glia of the peripheral nervous system, need to produce large amounts of cholesterol. Here, we define a crucial role of the transcription factor Maf in myelination and cholesterol biosynthesis and show that Maf acts downstream from Neuregulin1 (Nrg1). Maf expression is induced when Schwann cells begin myelination. Genetic ablation of Maf resulted in hypomyelination that resembled mice with defective Nrg1 signaling. Importantly, loss of Maf or Nrg1 signaling resulted in a down-regulation of the cholesterol synthesis program, and Maf directly binds to enhancers of cholesterol synthesis genes. Furthermore, we identified the molecular mechanisms by which Nrg1 signaling regulates Maf levels. Transcription of Maf depends on calmodulin-dependent kinases downstream from Nrg1, whereas Nrg1-MAPK signaling stabilizes Maf protein. Our results delineate a novel signaling cascade regulating cholesterol synthesis in myelinating Schwann cells