Related papers: Magnesium Oxide at Extreme Temperatures and Pressu…
The aim of the present work is to introduce a thermodynamic model to describe the growth of an oxide layer on a metallic substrate. More precisely, this paper offers a study of oxygen dissolution into a solid, and its consequences on the…
Compared to the widely investigated crystalline polymorphs of gallium oxide (Ga2O3), knowledge about its amorphous state is still limited. With the help of a machine-learning interatomic potential, we conducted large-scale atomistic…
Boron carbide (B$_4$C) is of both fundamental scientific and practical interest in inertial confinement fusion (ICF) and high energy density physics experiments. We report the results of a comprehensive computational study of the equation…
We have developed Monte Carlo wave function simulation schemes to study cold collisions between magnesium atoms in a strong red-detuned laser field. In order to address the strong-field problem, we extend the Monte Carlo wave function…
The equation of state (EOS) of materials at warm dense conditions poses significant challenges to both theory and experiment. We report a combined computational, modeling, and experimental investigation leveraging new theoretical and…
We have used diffusion Monte Carlo (DMC) calculations to study the structural properties of magnesium hydride (MgH$_2$), including the pressure-volume equation of state, the cohesive energy and the enthalpy of formation from magnesium bulk…
Using first-principles only, we calculate the melting point of MgO, also called periclase or magnesia. The random phase approximation (RPA) is used to include the exact exchange as well as local and non-local many-body correlation terms, in…
Magnetic two-dimensional materials have potential application in next-generation electronic devices and have stimulated extensive interest in condensed matter physics and material fields. However, how to realize high-temperature…
The transport and magnetic properties in ferromagnetic manganese-oxide thin films are studied based on the model of the coupling between the mobile d-electrons and the core spins in Mn ions. The spontaneous magnetization and the resistivity…
We have synthesized magnesium cage compounds $R$Ni$_{2}$Mg$_{20}$ ($R$ = Pr and Nd). We report the measurements of electrical resistivity $\rho$, magnetic susceptibility $\chi$, isothermal magnetization $M$, and specific heat $C$.…
Melting of uranium dioxide (UO2) nanocrystals has been studied by molecular dynamics (MD) simulation. Ten recent and widely used sets of pair potentials were assessed in the rigid ion approximation. Both isolated (in vacuum) and periodic…
The phase diagram of oxygen is investigated for pressures from 50 to 130~GPa and temperatures up 1200 K using first principles theory. A metallic molecular structure with the $P6_3/mmc$ symmetry ($\eta^{'}$ phase) is determined to be…
The magnetic properties of the transition metal monoxides MnO and NiO are investigated at equilibrium and under pressure via several advanced first-principles methods coupled with Heisenberg Hamiltonian MonteCarlo. The comparative…
We model a one-dimensional shock-tube using smoothed particle hydrodynamics and investigate the consequences of having finite shock-width in numerical simulations. We investigate the cooling of gas during passage through the shock for…
Quantum molecular dynamic simulations have been employed to study the equation of state (EOS) of fluid helium under shock compressions. The principal Hugoniot is determined from EOS, where corrections from atomic ionization are added onto…
In this work, we investigate the correlation between morphology, composition, and the mechanical properties of metallic amorphous tungsten-oxygen and amorphous tungsten-oxide films deposited by Pulsed Laser Deposition. This correlation is…
Collision cross sections and rate constants between two ground- state oxygen molecules are investigated theoretically at translational energies below $\sim 1$K and in zero magnetic field. We present calculations for elastic and spin-…
Density functional theory is used to investigate the interactions between a layer of magnesium hydroxide, Mg(OH)2, the magnesium (Mg) surface Mg(0001), and the three amino acids glycine, proline and glutamine. The aim is to improve the…
Water, ethanol, and ammonia are the key components of the mantles of Uranus and Neptune. To improve structure and evolution models and give an explanation of the magnetic fields and luminosities of the icy giants, those components need to…
In this study, an efficient first-principles approach for calculating the thermodynamic properties of mixed metal oxides at high temperatures is demonstrated. More precisely, this procedure combines density functional theory and harmonic…