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Updated: Oct 15, 2025

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
Published on: June 7, 2018
Temperature and Composition Dependent Structural Evolution: Thermodynamics of CunAg135-n (n = 0-135) Nanoalloys
Jinhan Liu1,2, Naipeng Sun3, Lin Zhang1,2
1Key Laboratory for Anisotropy and Texture of Materials, Ministry of Education, Northeastern University, Shenyang 110819, China.
Abstract:
Molecular dynamics simulations are performed to investigate the changes of packing structures, and thermodynamic quantities including internal energy, entropy, and free energy are used to determine temperature regime and transition time of atomic packing structures. The simulation results show different packing structures as the component composition changes, and there are different packing patterns during cooling. For these Cu-Ag alloy clusters containing only a small number of atoms of Cu, they present FCC packing structures in different parts at high temperatures, and then there are transformations to icosahedral structures. With the increase in content of Cu atoms, there is a transition mechanism from molten state to icosahedron. When the content of Cu atoms is appropriate, core-shell structures can be formed at room temperature.
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