Molecular Dynamics Simulations of Supercooled Liquid Metals and Glasses.
H.-J. Lee, Yue Qi, Alejandro Strachan, Tahir Çağın, William A. Goddard III, William L. Johnson
Abstract
AbstractThe thermodynamic, transport and structural properties of a binary metallic glass former in solid, liquid, and glass phases were studied using molecular dynamics simulation. We used a model binary alloy system with a sufficient atomic size mismatch and observed a glass transition in a quenching process. The diffusivity and viscosity were calculated in the liquid state and the super-cooled liquid state. The smaller atom showed higher diffusivity and more configurational randomness compared to the larger atom. The viscosity increased abruptly around the glass transition temperature. The solvent/solute concentration effect on the glass transition was examined in terms of a packing fraction. We find that the glass forming ability increases with the packing fraction in the liquid state because the densely-packed material requires more time to rearrange and crystallize.
Group Members
Lee, H., Qi, Y., Strachan, A., Çağın, T., III, W. A. G., & Johnson, W. L. (2000). Molecular Dynamics Simulations of Supercooled Liquid Metals and Glasses.. *MRS Online Proceedings Library Archive*, *644*. https://doi.org/10.1557/PROC-644-L2.3