Influence of String-like Cooperative Atomic Motion on Surface Diffusion in the (110) Interfacial Region of Crystalline Ni
Jack F. Douglas, Xuhang Tong, Ying Yang
Although we often think about crystalline materials in terms of highly organized arrays of atoms, molecules or even colloidal particles, many of the important properties of this diverse class of materials relating to their catalytic behavior, thermodynamic stability, and mechanical properties derive from the dynamics and thermodynamics of their interfacial regions, which we find are more like GF liquids than crystals, both in terms of their structure and dynamics at elevated temperature. This is a general problem arising in any attempt to model the properties of naturally occurring crystalline materials since many aspects of the dynamics of GF liquids remain mysterious. We examine the nature of this phenomenon in the ideally simple example of the (110) interface of crystalline Ni, based on a standard embedded-atom model (EAM) potential, and we examine the nature of the collective dynamics in this interfacial region using newly developed methods for characterizing the collective dynamics of GF liquids. As in our former studies of the interfacial dynamics of grain-boundaries and the interfacial dynamics of crystalline Ni nanoparticles, we find that the interface of bulk crystalline Ni exhibits all the characteristics of a GF material, even at temperatures well below the equilibrium crystal melting point. This perspective provides a new approach to modeling and engineering the properties of crystalline materials.
, Tong, X.
and Yang, Y.
Influence of String-like Cooperative Atomic Motion on Surface Diffusion in the (110) Interfacial Region of Crystalline Ni, Journal of Chemical Physics
(Accessed December 2, 2023)