Related papers: Stability and metallization of solid oxygen under …
We study the stability of Li-O compounds as a function of pressure, with Li ion battery applications and fundamental chemical interest in mind. Using the ab initio evolutionary algorithm, we predict stability of novel compounds LiO4, Li5O3…
We propose three new phases of H2O under ultrahigh pressure. Our structural search was performed using an adaptive genetic algorithm which allows an extensive exploration of crystal structure. The new sequence of pressure-induced…
We investigate the binary phase diagram of helium and iron using first-principles calculations. We find that helium, which is a noble gas and inert at ambient conditions, forms stable crystalline compounds with iron at terapascal pressures.…
We present experimental evidence for a first-order freezing/melting phase transition in a nonequilibrium system -- an oscillated two-dimensional isobaric granular fluid. The steady-state transition occurs between a gas and a crystal and is…
The equation of state of $SU(3)$ Yang-Mills theory is investigated in the framework of a moving reference frame. Results for the entropy density, the pressure, the energy density, and the trace anomaly are presented for temperatures ranging…
The properties of hydrogen at high pressure have wide implications in astrophysics and high-pressure physics. Its phase change in the liquid is variously described as a metallization, H2-dissociation, density discontinuity or plasma phase…
Crystal growth experiments (micro-pulling down or Czochralski methods, respectively) and DTA/TG measurements with Fe2+ containing olivines (fayalite--forsterite solid solution) and with FeO (wustite) are performed. For both substances the…
An overview of the behavior of materials at high pressure is presented, starting from the effects on single atoms driving electronic transitions and changes in periodic trends. A range of high-pressure-induced phenomena in the solid state…
Density functional perturbation theory calculations of alpha-quartz using extended norm conserving pseudopotentials have been used to study the elastic properties and phonon dispersion relations along various high symmetry directions as a…
Mg$_2$IrH$_6$ is a metastable complex metal hydride with a predicted superconducting transition temperature as high as 170 K at ambient pressure. Following the synthesis of isomorphic, insulating Mg$_2$IrH$_5$ at low pressure,…
Metallenes are atomically thin two-dimensional (2D) materials lacking a layered structure in the bulk form. They can be stabilized by nanoscale constrictions like pores in 2D covalent templates, but the isotropic metallic bonding makes…
The insulator to metal transition in solid hydrogen was predicted over 70 years ago but the demonstration of this transition remains a scientific challenge. In this regard, a peak in the temperature vs. pressure melting line of hydrogen may…
The elasticity, dynamic properties, and superconductivity of $\alpha$, $\omega$, and $\beta$ Zr are investigated by using first-principles methods. Our calculated elastic constants, elastic moduli, and Debye temperatures of $\alpha$ and…
First-order phase transitions exist in many models beyond the Standard Model and can generate detectable stochastic gravitational waves for a strong one. Using the cosmological observables in big bang nucleosynthesis and cosmic microwave…
The equilibrium crystal shape (ECS) of oxygen-covered tungsten micricrystal is studied as a function of temperature. The specially designed ultrafast crystal quenching setup with the cooling rate of 6000 K/s allows to draw conclusions about…
The behavior of metals at high pressure is of great importance to the fields of shock physics, geophysics, astrophysics, and nuclear materials. In order to further understand the properties of metals at high pressures we studied the…
High-pressure polyhydrides are leading contenders for room temperature superconductivity. The next frontier lies in stabilizing them at ambient pressure, which would allow their practical applications. In this first-principles computational…
We present a set of gas-phase Planck mean and Rosseland mean opacity tables applicable for simulations of star and planet formation, stellar evolution, disk modelling at various metallicities in hydrogen-rich environments. The tables are…
We have determined the crystal structures and superconducting transition temperatures of La1.48Nd0.4Sr0.12CuO4 under nearly hydrostatic pressures in diamond anvil cells to 5.0 GPa and 19.0 GPa, respectively. Synchrotron x-ray powder…
At ambient pressure CaFe2As2 has been found to undergo a first order phase transition from a high temperature, tetragonal phase to a low temperature orthorhombic / antiferromagnetic phase upon cooling through T ~ 170 K. With the application…