相关论文: Measures of Basicity in Silicate Minerals Revealed…

On the basis of the extended classical elasticity theory, we propose universal semi-empirical analytical expressions for the energy and the equation of state for poly-crystalline solids. The validation of the relations has been made by…

We apply a recently developed optimization scheme to obtain effective potentials for alkali and alkaline-earth aluminosilicate glasses that contains lithium, sodium, potassium, or calcium as modifiers. As input data for the optimization, we…

The structure around oxygen atoms of four silicate liquids (silica, rhyolite, a model basalt and enstatite) is evaluated by ab initio molecular dynamics simulation. Thanks to the use of maximally localized Wannier orbitals to represent the…

We simulate the liquid silicon surface with first-principles molecular dynamics in a slab geometry. We find that the atom-density profile presents a pronounced layering, similar to those observed in low-temperature liquid metals like Ga and…

Structure and properties of magnesium silicate and borate melts and glasses were investigated by using newly parameterized interaction potentials in molecular dynamics simulations and compared with those of calcium silicate and borate. The…

Individual cationic site--energies are explicitly determined from molecular dynamics simulations of alkali silicate glasses, and the properties and relevance of this local energetics to ion transport are studied. The absence of relaxations…

We adapt and apply a recently developed optimization scheme used to obtain effective potentials for aluminosilicate glasses to include the network former boron into the interaction parameter set. As input data for the optimization, we used…

First principles electronic structure calculations based on density functional theory have been used to study the thermodynamic, structural and transport properties of solid solutions and liquid alloys of iron and oxygen at Earth's core…

A general method for the quantification of dipolar interactions in assemblies of nanoparticles has been developed from a model sample constituted by magnetite nanoparticles of 5 nm in diameter, in powder form with oleic acid as a surfactant…

Borosilicate glasses are traditionally challenging to model using atomic scale simulations due to the composition and thermal history dependence of the coordination state of B atoms. Here, we report a new empirical interatomic potential…

We present a detailed study of the exchange-correlation hole and exchange-correlation energy per particle in the Si crystal as calculated by the Variational Monte Carlo method and predicted by various density functional models. Nonlocal…

An exchange-correlation energy functional $ E_{\mathrm xc} $ and the resultant exchange-correlation potential $ v_{\mathrm xc}({\bf r}) $ in density-functional theory are proposed using orbital-dependent coupling-constant-averaged pair…

We demonstrate that the melting points and other thermodynamic quantities of the alkali metals can be calculated based on static crystalline properties. To do this we derive analytic interatomic potentials for the alkali metals fitted…

Context. We investigate the binding energies of atoms to interstellar dust particles, which play a key role in their growth and evolution, as well as for the chemical reactions on their surfaces. Aims. We aim to compute the binding energies…

The structural and dynamical properties of four silicate liquids (silica, rhyolite, a model basalt and enstatite) are evaluated by ab initio molecular dynamics simulation using the density functional theory and are compared with classical…

We have tested the original interaction-strength-interpolation (ISI) exchange-correlation functional for main group chemistry. The ISI functional is based on an interpolation between the weak and strong coupling limits and includes…

First-principles calculations based on density functional theory have been widely used in studies of the structural, thermoelastic, rheological, and electronic properties of earth-forming materials. The exchange-correlation term, however,…

We compare the ability of various interaction potentials to predict the structural and mechanical properties of silica and sodium silicate glasses. While most structural quantities show a relatively mild dependence on the potential used,…

We analytically construct the wave function that, for a given initial state, produces a prescribed density for a quantum ring with two non-interacting particles in a singlet state. In this case the initial state is completely determined by…

The reaction dynamics of O(3P) + O2(3Sigma_g-) collisions in the O3(1A') electronic ground state is characterized on a high-level MRCI+Q/aug-cc-pVQZ potential energy surface represented as a reproducing kernel. For the atom exchange…