American Institute of Physics, The Journal of Chemical Physics, 4(141), p. 041108
DOI: 10.1063/1.4891564
Full text: Download
The kinetics of elemental inter-diffusion in Ag-Cu nanoalloys of 32-34 atoms around 80:20 composition is theoretically investigated by combining analytic-potential and first-principles calculations. An extremely varied behavior is found, with transformation times ranging from tens of nanoseconds to weeks at room temperature in a narrow interval of size and composition, also depending on quantum effects in magic clusters. Predictions are consistent with time-of-flight experiments and suggest their interpretation in a new light.