Phonon anharmonicity and negative thermal expansion in SnSe

The anharmonic phonon properties of SnSe in the Pnma phase were investigated with a combination of experiments and first-principles simulations. Using inelastic neutron scattering (INS) and nuclear resonant inelastic X-ray scattering (NRIXS), we have measured the phonon dispersions and density of states (DOS) and their temperature dependence, which revealed a strong, inhomogeneous shift and broadening of the spectrum on warming. First-principles simulations were performed to rationalize these measurements, and to explain the previously reported anisotropic thermal expansion, in particular the negative thermal expansion within the Sn-Se bilayers. Including the anisotropic strain dependence of the phonon free energy, in addition to the electronic ground state energy, is essential to reproduce the negative thermal expansion. From the phonon DOS obtained with INS and additional calorimetry measurements, we quantify the harmonic, dilational, and anharmonic components of the phonon entropy, heat capacity, and free energy. The origin of the anharmonic phonon thermodynamics is linked to the electronic structure.Comment: 14 pages, 12 figure

Weak coupling of pseudoacoustic phonons and magnon dynamics in incommensurate spin ladder compound Sr14Cu24O41

Intriguing lattice dynamics has been predicted for aperiodic crystals that contain incommensurate substructures. Here we report inelastic neutron scattering measurements of phonon and magnon dispersions in Sr14Cu24O41, which contains incommensurate one-dimensional (1D) chain and two-dimensional (2D) ladder substructures. Two distinct pseudoacoustic phonon modes, corresponding to the sliding motion of one sublattice against the other, are observed for atomic motions polarized along the incommensurate axis. In the long wavelength limit, it is found that the sliding mode shows a remarkably small energy gap of 1.7-1.9 meV, indicating very weak interactions between the two incommensurate sublattices. The measurements also reveal a gapped and steep linear magnon dispersion of the ladder sublattice. The high group velocity of this magnon branch and weak coupling with acoustic and pseudoacoustic phonons can explain the large magnon thermal conductivity in Sr14Cu24O41 crystals. In addition, the magnon specific heat is determined from the measured total specific heat and phonon density of states, and exhibits a Schottky anomaly due to gapped magnon modes of the spin chains. These findings offer new insights into the phonon and magnon dynamics and thermal transport properties of incommensurate magnetic crystals that contain low-dimensional substructures

Prevalence of Musculoskeletal Manifestations in Type 2 Diabetes: A Single Centre, Cross-Sectional Study

Objective: The study was aimed to evaluate the prevalence of musculoskeletal manifestations in patients with type 2 diabetes (T2D). Materials and methods: In this single center, cross sectional study, 300 patients with clinically documented T2D were recruited from the outpatient clinic. Demographics, diabetes history, family history, treatmentmodalities, musculoskeletal symptoms were self-reported by participants. Anthropometric measurements and musculoskeletal examination were conducted by investigators. Complete blood count, fasting and postprandial plasma glucose, glycated hemoglobin (HbA1c), urine analysis, and X rays of the symptomatic joints were performed. Results: Of 300 patients with T2D, musculoskeletal manifestations were observed in 50.7%. Osteoarthritis of the knee was the most common manifestation (20.3%) followed by carpal tunnel syndrome (10.7%), adhesive capsulitis (8.3%), diffuse idiopathic skeletal hyperostosis (7.3%), diabetic cheiroarthropathy (6.0%), flexor tenosynovitis (2.3%), and Dupuytren’scontracture (0.7%). Age (p = 0.001), T2D duration (p = 0.004), BMI (p = 0.031) and HbA1c (p= 0.006) were associated with increased prevalence of musculoskeletal manifestations. Conclusions: Prevalence of musculoskeletal manifestationsis higher in people with T2D. Advanced age, longer duration of disease, overweight and high HbA1c levels are associated with increased prevalence of musculoskeletal manifestations

Tuning mobility and stability of lithium ion conductors based on lattice dynamics

Lithium ion conductivity in many structural families can be tuned by many orders of magnitude, with some rivaling that of liquid electrolytes at room temperature. Unfortunately, fast lithium conductors exhibit poor stability against lithium battery electrodes. In this article, we report a fundamentally new approach to alter ion mobility and stability against oxidation of lithium ion conductors using lattice dynamics. By combining inelastic neutron scattering measurements with density functional theory, fast lithium conductors were shown to have low lithium vibration frequency or low center of lithium phonon density of states. On the other hand, lowering anion phonon densities of states reduces the stability against electrochemical oxidation. Olivines with low lithium band centers but high anion band centers are promising lithium ion conductors with high ion conductivity and stability. Such findings highlight new strategies in controlling lattice dynamics to discover new lithium ion conductors with enhanced conductivity and stability.United States. National Science Foundation. Graduate Research Fellowship Program (Grant 1122374)Taiwan. Ministry of Science and Technology (Grant 102-2917-I-564-006-A1)United States. National Science Foundation (Award DMR-0819762)United States. National Energy Research Scientific Computing Center (Contract DE-AC02-05CH11231)Extreme Science and Engineering Discovery Environment (Grant ACI-1548562

Determination of nonthermal bonding origin of a novel photoexcited lattice instability in SnSe

Interatomic forces that bind materials are largely determined by an often complex interplay between the electronic band-structure and the atomic arrangements to form its equilibrium structure and dynamics. As these forces also determine the phonon dispersion, lattice dynamics measurements are often crucial tools for understanding how materials transform between different structures. This is the case for the mono-chalcogenides which feature a number of lattice instabilities associated with their network of resonant bonds and a large tunability in their functional properties. SnSe hosts a novel lattice instability upon above-bandgap photoexcitation that is distinct from the distortions associated with its high temperature phase transition, demonstrating that photoexcitation can alter the interatomic forces significantly different than thermal excitation. Here we report decisive time-resolved X-ray scattering-based measurements of the nonequlibrium lattice dynamics in SnSe. By fitting interatomic force models to the excited-state dispersion, we determine this instability as being primarily due to changes in the fourth-nearest neighbor bonds that connect bilayers, with relatively little change to the intralayer resonant bonds. In addition to providing critical insight into the nonthermal bonding origin of the instability in SnSe, such measurements will be crucial for understanding and controlling materials properties under non-equilibrium conditions