Thermal conductivity changes across a structural phase transition: the case of high-pressure silica

By means of first-principles calculations, we investigate the thermal properties of silica as it evolves, under hydrostatic compression, from a stishovite phase into a CaCl$_2$-type structure. We compute the thermal conductivity tensor by solving the linearized Boltzmann transport equation iteratively in a wide temperature range, using for this the pressure-dependent harmonic and anharmonic interatomic couplings obtained from first principles. Most remarkably, we find that, at low temperatures, SiO$_2$ displays a large peak in the in-plane thermal conductivity and a highly anisotropic behavior close to the structural transformation. We trace back the origin of these features by analyzing the phonon contributions to the conductivity. We discuss the implications of our results in the general context of continuous structural transformations in solids, as well as the potential geological interest of our results for silica.Comment: 8 pages, 9 figure

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Role of Antioxidants in Neonatal Hypoxic–Ischemic Brain Injury: New Therapeutic Approaches

Hypoxic-ischemic brain damage is an alarming health and economic problem in spite of the advances in neonatal care. It can cause mortality or detrimental neurological disorders such as cerebral palsy, motor impairment and cognitive deficits in neonates. When hypoxia-ischemia occurs, a multi-faceted cascade of events starts out, which can eventually cause cell death. Lower levels of oxygen due to reduced blood supply increase the production of reactive oxygen species, which leads to oxidative stress, a higher concentration of free cytosolic calcium and impaired mitochondrial function, triggering the activation of apoptotic pathways, DNA fragmentation and cell death. The high incidence of this type of lesion in newborns can be partly attributed to the fact that the developing brain is particularly vulnerable to oxidative stress. Since antioxidants can safely interact with free radicals and terminate that chain reaction before vital molecules are damaged, exogenous antioxidant therapy may have the potential to diminish cellular damage caused by hypoxia-ischemia. In this review, we focus on the neuroprotective effects of antioxidant treatments against perinatal hypoxic-ischemic brain injury, in the light of the most recent advances

Theoretical approach to ferroelectricity in hafnia and related materials

Hafnia ferroelectrics combine technological promise and unprecedented behaviors. Their peculiarity stems from the many active extrinsic mechanisms that contribute to their properties and from a continuously growing number of novel intrinsic features. Partly because of their unconventional nature, basic questions about these materials remain open and one may wonder about the pertinence of some frequent theoretical assumptions. Aided by first-principles simulations, here we show that, by adopting an original high-symmetry reference phase as the starting point of the analysis, we can develop a mathematically simple and physically transparent treatment of the ferroelectric state of hafnia. The proposed approach describes hafnia as a uniaxial ferroic, as suggested by recent studies of (woken-up) samples with well developed polarization. Also, it is compatible with the occurrence of polar soft modes and proper ferroelectric order. Further, our theory provides a straightforward and unified description of all low-energy polymorphs, shedding light into old questions (e.g., the prevalence of the monoclinic ground state), pointing at exciting possibilities (e.g., an antiferroelastic behavior) and facilitating the future development of perturbative theories (from Landau to second-principles potentials). Our work thus yields a deeper understanding of hafnia ferroelectrics, improving our ability to optimize their properties and induce new ones.Comment: 8 pages, 4 figures. Improved discussio

Managing tourism decline: insights from the Isle of Man

Qualitative interviews conducted in the Isle of Man investigate local perceptions of a tourism industry in long-term decline: a development stage typically overlooked. Negative impacts of decline are revealed; including facilities loss, landscape erosion, and a heightened sense of peripherality. Together such impacts undermine local identity and attractiveness of place. Tourists are welcomed as they help to affirm the pride residents have in their island, create atmosphere, provide social interaction opportunities, stimulate positive emotions and combat negative stereotyping. Emphasised is the on-going importance of tourism impacts in a peripheral location. Practioner recommendations are therefore made calling attention to the need to more carefully manage the process of decline. Potential strategies for achieving this are signposted

Antiferroelectricity in a family of pyroxene-like oxides with rich polymorphism

Antiferroelectrics have potential applications in energy conversion and storage, but are scarce, particularly among oxides that otherwise display rich ferroic behaviours. Are we overlooking potential antiferroelectrics, simply because we have not discovered their corresponding ferroelectric phase yet? Here we report a first-principles study suggesting this is the case of a family ABO$_3$ pyroxene-like materials, characterized by chains of corner-sharing BO$_4$ tetrahedra, a well-known member being KVO$_3$. The irregular tetrahedra have an electric dipole associated to them. In the most stable polymorph, the dipoles display an antipolar pattern with zero net moment. However, upon application of an electric field, half of the tetrahedra rotate, flipping the corresponding dipoles and reaching a ferroelectric state. We discuss the unique possibilities for tuning and optimization these antiferroelectrics offer. We argue that the structural features enabling this antiferroelectric behaviour are also present in other all-important mineral families.Comment: 6 pages, 3 figure

Dimensionally adaptive hp-finite element simulation and inversion of 2D magnetotelluric measurements

Magnetotelluric (MT) problems often contain different subdomains where the conductivity of the media depends upon one, two, or three spatial variables. Traditionally, when a MT problem incorporates a three-dimensional (3D) subdomain, the numerical method employed for simulation and inversion was 3D over then entire domain. In here, we propose to take advantage of the possibly lower dimensionality of certain subdomains during the inversion process. By doing so, we obtain significant computational savings (up to 75% in some scenarios) and increased accuracy on the results. We numerically illustrate this method by employing two dimensional (2D) computations based on a multi-goal oriented . hp-adaptive Finite Element Method (FEM) that exhibits superior convergence properties. Additionally, we provide a formulation for implementing an efficient adjoint based method for the computation of the derivatives of the impedance, and we show the importance of the (a) proper selection of the inversion variable, and (b) the advantages of using both the Transverse Electric (TE) and Transverse Magnetic (TM) measurements for the proper inversion of MT data