Structural evolution of Ca4Al3Mg metallic glass during rapid solidification processing investigated by molecular dynamics simulations

JC Ji and SM Zhu and H Li, THEORETICAL CHEMISTRY ACCOUNTS, 144, 36 (2025).

DOI: 10.1007/s00214-025-03194-5

Molecular dynamics simulations were used to investigate the structural evolution of Ca4Al3Mg metallic glass during rapid solidification processing in this work. The results show that amorphous structures exist in Ca4Al3Mg metallic glass at cooling rates of 0.1-50 Kps(-1). And Voronoi analysis indicates that Mg atoms have a higher tendency to form perfect icosahedral cluster than Ca and Al atoms. During the cooling process of Ca4Al3Mg melt, Mg atoms will aggregate to form Mg-rich phase, and Al atoms will aggregate to form Al-rich phase, and the trend of aggregation increases as the cooling rate decreases until significant phase separation occurs at a cooling rate of 0.1 Kps(-1). Uniaxial tensile simulation revealed that the elastic modulus of Ca4Al3Mg metallic glass decreases with increasing cooling rate. The maximum elastic simulation at a cooling rate of 0.1 Kps(-1) is 24.96 GPa, while the minimum is 21.01 GPa at a cooling rate of 50 Kps(-1). This study provides a theoretical basis for design and preparation of ternary metallic glasses.

Return to Publications page