Analysis of some solid amorphous inorganic structures and the boson peak phenomenon with a computational random graph approach

TL;DR

This paper introduces a novel computational model for amorphous inorganic structures that unifies low-temperature bosonic behavior with high-temperature crystalline models, validated by neutronography data.

Contribution

A new algorithm for assembling amorphous structures using random graph theory, linking bosonic phenomena with atomic distributions without melting simulations.

Findings

Good agreement with neutronography measurements

Efficient program optimizations for faster processing

Potential for simulating amorphous systems with controlled atomic content

Abstract

In this study, a new alternative model algorithm has been proposed for assembling amorphous structures, unifying the bosonic paradigm applicable at low temperatures with crystalline models relevant at room and higher temperatures. Physical meaning of main model parameters is determined together with an explanation for the appearing bosonic peak using the random graph theory. Numerically, statistical atomic distribution in a multiphase amorphous system is provided without the melting simulation of base crystals, and the mean energy function has been determined analytically. The calculated table data are in good agreement with neutronography measurements of the actual amorphous alloy in its solid state. Programme optimisations were also implemented, and we outlined several effective steps to achieve the higher processing speed. The proposed programme code can be used for potential test assembling and simulations of amorphous systems with sorting by the optimal atomic content or proportion (i.e. glass forming ability).