Article, Temperature-Induced Structural Phase Transitions and Crystallization Kinetics in Fe0.2Cu0.8 Nanoalloy: A Molecular Dynamics Insight into High-Copper Systems
Temperature-Induced Structural Phase Transitions and Crystallization Kinetics in Fe0.2Cu0.8 Nanoalloy: A Molecular Dynamics Insight into High-Copper Systems
DOI:
https://doi.org/10.65273/as0b4r89Keywords:
Fe0.2Cu0.8 alloy, Crystallization, Molecular dynamics, Radial Distribution Function, Temperature effectAbstract
This study analyzes the structural evolution and crystallization behavior dependent on temperature of Fe0.2Cu0.8 alloy using molecular dynamics simulation. The results show that at this concentration, the alloy achieves the highest degree of crystallinity and the greatest thermodynamic stability. Radial distribution function analysis shows that Cu–Cu interactions are dominant, while Fe–Cu bonds are weak and peak splitting occurs, reflecting local structural inhomogeneity and phase splitting tendencies. The number of structural units in the crystalline phase of Face Centered Cubic (FCC), Hexagonal Close Packed (HCP), Body Centered Cubic (BCC) increases and the number of amorphous structural units (Amor) decreases significantly. As the temperature increases from 300 K to 1100 K, the structure gradually becomes disordered, the secondary Radial Distribution Function (RDF) peak disappears, and the degree of crystallization decreases. This is marking the phase transition from an ordered to a disordered state
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