Structure of liquid metals byab initiomolecular-dynamics simulations

Liquid-solid interfaces: structure and dynamics from spectroscopy and simulations.

Microscopic surface structure of liquid alkali metals

We report an x-ray scattering study of the microscopic structure of the surface of a liquid alkali metal. The bulk liquid structure factor of the eutectic K67Na33 alloy is characteristic of an ideal mixture, and so shares the properties of an elemental liquid alkali metal. Analysis of off-specular diffuse scattering and specular x-ray reflectivity shows that the surface roughness of the K-Na al...

Molecular Dynamics Simulations of Bubble Formation and Cavitation in Liquid Metals

Thermodynamics and kinetics of nano-scale bubble formation in liquid metals such as Li and Pb were studied by molecular dynamics (MD) simulations at pressures typical for magnetic and inertial fusion. Two different approaches to bubble formation were developed. In one method, radial densities, pressures, surface tensions, and work functions of the cavities in supercooled liquid lithium were cal...

Structure and Packing Density of Liquid Metals

The diffraction pattern of molten metals shows several intensity-maxima, which can be interpreted in a similar way as the Debye-Scherrer pattern of crystalline powders. For this purpose, however, it is necessary to introduce liquid-like distortions. Such an approach has been given by the concept of paracrystallinity [1] , which contains the well known equations of crystallography [2] as limitin...

Structure and Dynamics of Liquid Diphenyl Carbonate Investigated by Molecular Dynamics Simulations

We study liquid diphenyl carbonate (DPC) with molecular dynamics simulations in the temperature range from 350 to 600 K. The diiusion behavior as well as structural and relaxation properties of this complex liquid are analyzed in detail. To this end, an all-atom force eld is developed for DPC. We studied two sets of partial charges and the innuence of the torsion barrier at the carbonate group....