Localization model description of the interfacial dynamics of crystalline Cu and Cu64Zr36 metallic glass films

G Mahmud and H Zhang and JF Douglas, JOURNAL OF CHEMICAL PHYSICS, 153, 124508 (2020).

DOI: 10.1063/5.0022937

Recent studies of structural relaxation in Cu-Zr metallic glass materials having a range of compositions and over a wide range of temperatures and in crystalline UO2 under superionic conditions have indicated that the localization model (LM) can predict the structural relaxation time tau(alpha) of these materials from the intermediate scattering function without any free parameters from the particle mean square displacement r(2) at a caging time on the order of ps, i.e., the "Debye-Waller factor" (DWF). In the present work, we test whether this remarkable relation between the "fast" picosecond dynamics and the rate of structural relaxation tau(alpha) in these model amorphous and crystalline materials can be extended to the prediction of the local interfacial dynamics of model amorphous and crystalline films. Specifically, we simulate the free-standing amorphous Cu64Zr36 and crystalline Cu films and find that the LM provides an excellent parameter-free prediction for tau(alpha) of the interfacial region. We also show that the Tammann temperature, defining the initial formation of a mobile interfacial layer, can be estimated precisely for both crystalline and glass-forming solid materials from the condition that the DWFs of the interfacial region and the material interior coincide.

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