Optimization of the Initial Interface Configuration for In-Situ Neutron Reflectometry Experiments

Abstract

The possibilities of optimizing the initial structure of the solid-liquid interface for in-situ neutron reflectometry experiments to maximize slight changes in the reflectometry curves associated with small changes in the interface configuration are considered. The interface was modeled as a base layer on a substrate which is in contact with a solution. An adsorption layer (with a thickness of up to 2000 Å) is deposited on this layer from the solution. The proposed optimization procedure was tested for the initial configuration of an electrochemical interface: when the electrical circuit is closed, an adsorption solid-electrolyte interphase is deposited onto a metal electrode on a silicon substrate from a liquid electrolyte with lithium ions. The study of this specific system allows the introduction of restrictions on the variation in the interface parameters, which significantly simplifies solving the optimization problem.