Open AccessStructure of the interlayer between Au thin film and Si-substrate: Molecular Dynamics simulations
Author(s) -
V. Plechystyy,
I. Shtablavyi,
Szymon Winczewski,
K. Rybacki,
S. Mudry,
J. Rybicki
Publication year - 2020
Publication title -
materials research express
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.383
H-Index - 35
ISSN - 2053-1591
DOI - 10.1088/2053-1591/ab5e76
Subject(s) - silicon , molecular dynamics , materials science , eutectic system , atomic diffusion , diffusion , perpendicular , chemical physics , substrate (aquarium) , formalism (music) , alloy , surface diffusion , crystallography , chemistry , thermodynamics , computational chemistry , metallurgy , physics , art , musical , geometry , mathematics , oceanography , visual arts , geology , adsorption
Interaction between 2, 3, 5 and 7 atomic layers of gold and a (111) silicon surface was investigated with the molecular dynamics simulation method. The simulation of the diffusion interaction between gold and silicon in the temperature range 425–925 K has been carried out. The peculiarities of the concentration changes of the interacting components and the atomic density at the boundary of two phases in the direction perpendicular to the crystalline surface were established. By means the formalism of quasi two dimensional partial pair correlation functions the atomic structure of the diffusion region was analyzed. The formation of the alloy of eutectic composition within the gold-silicon interlayer was established. It was shown that the inter-phase mixing in various temperature intervals occurred according to different diffusion mechanisms.