Heat capacity anomalies of the molecular crystal 1-fluoro-adamantane at low temperatures

Disorder–disorder phase transitions are rare in nature. Here, we present a comprehensive low-temperature experimental and theoretical study of the heat capacity and vibrational density of states of 1-fluoro-adamantane (C10H15F), an intriguing molecular crystal that presents a continuous disorder–disorder phase transition at T = 180 K and a low-temperature tetragonal phase that exhibits fractional fluorine occupancy. It is shown that fluorine occupancy disorder in the low-T phase of 1-fluoro-adamantane gives rise to the appearance of low-temperature glassy features in the corresponding specific heat (i.e., “boson peak” -BP-) and vibrational density of states. We identify the inflation of low-energy optical modes as the main responsible for the appearance of such glassy heat-capacity features and propose a straightforward correlation between the first localized optical mode and maximum BP temperature for disordered molecular crystals (either occupational or orientational). Thus, the present study provides new physical insights into the possible origins of the BP appearing in disordered materials and expands the set of molecular crystals in which “glassy-like” heat-capacity features have been observed.

Different Faces of Confinement

In this review, we provide a short outlook of some of the current most popular pictures and promising approaches to non-perturbative physics and confinement in gauge theories. A qualitative and by no means exhaustive discussion presented here covers such key topics as the phases of QCD matter, the order parameters for confinement, the central vortex and monopole pictures of the QCD vacuum structure, fundamental properties of the string tension, confinement realisations in gauge-Higgs and Yang–Mills theories, magnetic order/disorder phase transition, among others.

Calculation of Pairwise Effective Potentials in the Disordered Ni-22.5at.%Fe Alloy Using Model Potential Method with Account of Size Effect

Pairwise effective potentials in first seventeen shells of the Ni-22.5at.%Fe alloy are calculated using model potential method with account of the linear size effect. Using obtained values of pairwise effective potentials, the short range order parameters on the first seventeen shells of alloy are calculated by Krivoglaz-Clapp-Moss method. The calculated values ​​of the short-range order parameters were fitted to the experimental values ​​by varying the parameters of static atomic displacements. Reliable value of critical temperature of order-disorder phase transition in Ni-22.5at.%Fe alloy was calculated using obtained meanings of pairwise effective potentials.

Formation of complex radiation defects in irradiated materials

The principles of formation of the complex vacancy defects (V-clusters), their ensembles and patterns of formation of superlattices of the V-clusters are determined. The inclusion of the drift component of the elementary defects into the field of elastic stresses of the V-cluster in the analysis allowed describing its genesis and development adequately. The mechanisms of motion of the V-clusters in the material are described in detail, considering their interaction with each other. The authors have developed the original physical and mathematical formalism within which it has become possible to describe the order-disorder phase transition when an ensemble of clusters chaotically distributed in the irradiated solid transforms into an ordered coherent superlattice. The critical point of the phase transition and the parameters of the defect lattice itself are determined. They are confirmed by the experimental results. The ordering process in this system is understood as the motion of the undamped wave of order parameter through the material, while other configuration states of the V-cluster ensemble constitute rapidly damping fluctuations. The article also shows the mechanism of linking the symmetry of the V-cluster superlattice to the symmetry of the initial crystal.

Mechanism of Unusual Isosymmetric Order-Disorder Phase Transition in [Dimethylhydrazinium]Mn(HCOO)3 Hybrid Perovskite Probed by Vibrational Spectroscopy

[DMHy]Mn(HCOO)3 (DMHy+ = dimethylhydrazinium cation) is an example of an organic–inorganic hybrid adopting perovskite-like architecture with the largest organic cation used so far in the synthesis of formate-based hybrids. This compound undergoes an unusual isosymmetric phase transition at 240 K on heating. The mechanism of this phase transition has a complex nature and is mainly driven by the ordering of DMHy+ cations and accompanied by a significant distortion of the metal–formate framework in the low temperature (LT) phase. In this work, the Density Functional Theory (DFT) calculations and factor group analysis are combined with experimental temperature-dependent IR and Raman studies to unequivocally assign the observed vibrational modes and shed light on the details of the occurring structural changes. The spectroscopic data show that this first-order phase transition has a highly dynamic nature, which is a result of balanced interplay combining re-arrangement of the hydrogen bonds and ordering of DMHy+ cations. The tight confinement of organic cations forces simultaneous steric deformation of formate ions and the MnO6 octahedra.

Low-temperature thermodynamic properties of the Heisenberg antiferromagnetic chain with two easy-axis single-ion anisotropies

In this paper, the spin wave theory is applied to the one-dimensional Heisenberg antiferromagnet in the coexistence of two different anisotropies [Formula: see text] and [Formula: see text], which are separately the easy-axis single-ion anisotropies for sublattice [Formula: see text] and sublattice [Formula: see text] of the system. Both the ground-state and low-temperature properties of the system are strongly affected by the competition between these two anisotropies. Two kinds of the competition in terms of the deviation parameter [Formula: see text] are discussed for the uniform anisotropy taking the values of [Formula: see text] and [Formula: see text], respectively. The [Formula: see text]-dependent behaviors (such as the power, exponential and linear laws) are obtained for the total magnetization, the staggered magnetizations, the internal energy, the specific heat and the susceptibility. It is found that at zero-temperature, the interplay between these two anisotropies induces the antiferromagnetic-disorder phase transition in the small anisotropy region with [Formula: see text]. For the selected cases of [Formula: see text], our results for are in agreement with the findings obtained by the existing theories and the quantum Monte Carlo data.

The order/disorder phase transition of hypophosphorous acid H3PO2

Hypophosphorous acid, H3PO2 is dimorphic with a phase transition in the 200–225 K range. The H3PO2 molecules are connected by hydrogen bonding to infinite chains extending in the [100] direction. In the high-temperature phase (P21212, Z ′ = 1 2 ${Z}^{\prime }=\frac{1}{2}$ ), the hydrogen bonds are disordered about a two-fold rotation axis. On cooling below the phase transition temperature, the hydrogen bonds become ordered, resulting in a symmetry reduction of the klassengleiche type of index 2. In the low-temperature phase (P212121, Z ′ = 1 ${Z}^{\prime }=1$ ), the c parameter is doubled with respect to the high-temperature phase. The hydrogen-bonding topology of the high- and low-temperature phases are double-infinite directed and undirected linear graphs, respectively.