TL;DR: This new material is a very promising NLO crystal for practical application in the IR region and exhibits a second harmonic generation response at 1 μm that is approximately 2-3 times that of the benchmark material AgGaS(2).
Abstract: The new compound BaGa(4)Se(7) has been synthesized for the first time. It crystallizes in the monoclinic space group Pc with a = 7.6252 (15) A, b = 6.5114 (13) A, c = 14.702 (4) A, β = 121.24 (2)°, and Z = 2. In the structure, GaSe(4) tetrahedra share corners to form a three-dimensional framework with cavities occupied by Ba(2+) cations. The material is a wide-band gap semiconductor with the visible and IR optical absorption edges being 0.47 and 18.0 μm, respectively. BaGa(4)Se(7) melts congruently at 968 °C and exhibits a second harmonic generation response at 1 μm that is approximately 2-3 times that of the benchmark material AgGaS(2). A first-principles calculation of the electronic structure, linear and nonlinear optical properties of BaGa(4)Se(7) was performed. The calculated birefractive indexΔn = 0.08 at 1 μm and the major SHG tensor elements are: d(11) = 18.2 pm/V and d(13) = -20.6 pm/V. This new material is a very promising NLO crystal for practical application in the IR region.
TL;DR: A tour-de-force study showed that as the pressure of lithium is increased to 50 GPa, its melting point drops to 190 GPa as mentioned in this paper, the lowest known melting point of any element.
Abstract: A tour-de-force study finds that as the pressure of lithium is increased to 50 GPa, its melting point drops to 190 K—the lowest yet observed of any elemental metal. The results suggest lithium could be a promising candidate for exploring exotic states of matter similar to that predicted for metallic hydrogen.
TL;DR: In this paper, the authors show that the presence of H2O drastically changes melting temperature, liquidus phases and the coexisting melt composition in the Mg2SiO4H2O system.
TL;DR: Inverse melting is the process in which a crystal reversibly transforms into a liquid or amorphous phase when its temperature is decreased as mentioned in this paper, which is very rare and is often hampered by the formation of non-equilibrium states or intermediate phases.
Abstract: Inverse melting is the process in which a crystal reversibly transforms into a liquid or amorphous phase when its temperature is decreased. Such a process is considered to be very rare(1), and the search for it is often hampered by the formation of non-equilibrium states or intermediate phases(2). Here we report the discovery of first-order inverse melting of the lattice formed by magnetic flux lines in a high-temperature superconductor. At low temperatures, disorder in the material pins the vortices, preventing the observation of their equilibrium properties and therefore the determination of whether a phase transition occurs. But by using a technique(3) to 'dither' the vortices, we were able to equilibrate the lattice, which enabled us to obtain direct thermodynamic evidence of inverse melting of the ordered lattice into a disordered vortex phase as the temperature is decreased. The ordered lattice has larger entropy than the low-temperature disordered phase. The mechanism of the first-order phase transition changes gradually from thermally induced melting at high temperatures to a disorder-induced transition at low temperatures.
TL;DR: The results of molecular dynamics simulations of iron based on embedded atom models fitted to the results of two implementations of density functional theory found that both point to the stability of the body-centred-cubic iron phase at high temperature and pressure.
Abstract: Iron is thought to be the main constituent of the Earth's core, and considerable efforts have therefore been made to understand its properties at high pressure and temperature. While these efforts have expanded our knowledge of the iron phase diagram, there remain some significant inconsistencies, the most notable being the difference between the 'low' and 'high' melting curves. Here we report the results of molecular dynamics simulations of iron based on embedded atom models fitted to the results of two implementations of density functional theory. We tested two model approximations and found that both point to the stability of the body-centred-cubic (b.c.c.) iron phase at high temperature and pressure. Our calculated melting curve is in agreement with the 'high' melting curve, but our calculated phase boundary between the hexagonal close packed (h.c.p.) and b.c.c. iron phases is in good agreement with the 'low' melting curve. We suggest that the h.c.p.-b.c.c. transition was previously misinterpreted as a melting transition, similar to the case of xenon, and that the b.c.c. phase of iron is the stable phase in the Earth's inner core.