Molecular dynamics investigation of a one-component model for the stacking motif in complex alloy structures

JW Yeh and K Tomita and Y Imanari and M Uchida, JOURNAL OF APPLIED CRYSTALLOGRAPHY, 55, 284-288 (2022).

DOI: 10.1107/S1600576722001145

Developing realistic three-dimensional growth models for quasicrystals is a fundamental requirement. The present work employs classical molecular dynamics simulations to investigate the adsorption of Al on a close-packed Al layer containing atomic vacancies. Simulation results show that the adsorbed Al atoms are located preferentially above and below the atomic vacancies in the close-packed layer, and the results obtained from a one-component system of atoms interacting via an interatomic pair potential for Al-Al appropriately reproduce the stacking motif seen in complex alloys such as the mu-Al4Mn phase. The simulations also reveal the formation of a deformed icosahedron. These results provide new insights into the growth mechanism and origin of complex alloys and quasicrystals.

Return to Publications page