Molecular-dynamics study of surface segregation in liquid semiconductor alloys

Structural Properties of Liquid SiC during Rapid Solidification

The rapid solidification of liquid silicon carbide (SiC) is studied by molecular dynamic simulation using the Tersoff potential. The structural properties of liquid and amorphous SiC are analyzed by the radial distribution function, angular distribution function, coordination number, and visualization technology. Results show that both heteronuclear and homonuclear bonds exist and no atomic seg...

Long Range Corrections to the Vapor-Liquid Equilibrium and Surface Tension of Methane with NVT Molecular Dynamics Simulations

Nonequilibrium molecular dynamics simulation of rapid directional solidification

We present the results of non-equilibrium molecular dynamics simulations for the growth of a solid binary alloy from its liquid phase. The regime of high pulling velocities, V , for which there is a progressive transition from solute segregation to solute trapping, is considered. In the segregation regime, we recover the exponential form of the concentration profile within the liquid phase. Sol...

Surface Properties and Concentration Fluctuations in Sn-based Molten Alloys

A simple model based on the concept of a layered structure near the interface has been used to investigate the surface tension and surface segregation of SnPb and SnZn molten alloys. With increasing concentration of Sn, the surface tension (a) of SnPb alloys has been found to increase, while a of SnZn alloys decreases, a of both systems is smaller than the ideal value ZC, a,. Our study reveals ...

Ab initio simulations of liquid systems: Concentration dependence of the electric conductivity of NaSn alloys

Liquid NaSn alloys in five different compositions (20, 40, 50, 57 and 80% sodium) are studied using density functional calculations combined with molecular dynamics (Car-Parrinello method). The frequency-dependent electric conductivities for the systems are calculated by means of the Kubo-Greenwood formula. The extrapolated DC conductivities are in good agreement with the experimental data and ...