Atomic structure of intermetallic compound Nb₅Si₃by new cluster transformation analysis method

Area of Science:

• Materials Science
• Computational Materials Science
• Solid State Physics

Background:

• Understanding the atomic structure of Niobium-5-Silicide (Nb5Si3) is crucial for accurate atomic simulations.
• Knowledge of its structure aids in comprehending phase selection during Niobium-Silicon alloy solidification.

Purpose of the Study:

• To investigate the atomic structure of Nb5Si3 using advanced simulation techniques.
• To develop and apply a novel method for analyzing structural transformations under thermal perturbation.

Main Methods:

• Deep-learning molecular dynamic simulations were employed to model Nb5Si3.
• A new Cluster Transformation Analysis (CTA) method was developed to assess Voronoi polyhedron (VP) stability and predict transformations.

Main Results:

• Ideal Nb5Si3 exhibits specific Nb-centered and Si-centered Voronoi polyhedrons (VPs).
• High temperatures cause significant VP distortions due to thermal effects.
• The CTA method successfully predicted the primary VP transformations occurring in Nb5Si3.

Conclusions:

• The study elucidates the temperature-dependent structural dynamics of Nb5Si3 at the atomic level.
• The developed CTA method provides a robust tool for predicting atomic structure transformations in materials simulations.
• Findings contribute to a deeper understanding of Nb-Si alloy behavior during solidification.