New Approaches to the Computer Simulation of Amorphous Alloys: A Review

Area of Science:

• Computational materials science
• Condensed matter physics
• Solid-state chemistry

Background:

• Generating amorphous materials computationally is challenging.
• Accurate simulation of atomic structures is crucial for predicting material properties.

Purpose of the Study:

• To present a novel computational method for generating amorphous atomic topologies.
• To validate the method by comparing simulation results with experimental data.
• To investigate the impact of topological disorder on material properties.

Main Methods:

• Ab initio approach using density functional theory.
• Computationally thermally-randomized periodically-continued cells (≥108 atoms).
• Undermelt-quench approach with optimized time steps.

Main Results:

• Successful generation of amorphous structures for SiH, SiN, CN, SiC, GeSe2, AlN, AlSi, and CuZr.
• Excellent agreement between calculated and experimental radial distribution functions.
• Studies on the effects of topological disorder on electronic, vibrational, and optical properties.

Conclusions:

• The developed undermelt-quench method is effective for generating realistic amorphous alloy structures.
• The computational approach provides accurate predictions of material properties.
• Further studies can explore the influence of disorder on diverse material characteristics.