Computational generation of disordered structures of Al-12%Si. An ab initio approach

Abstract

AbstractMetallic glasses are in the forefront of metallurgical research and applications. For this reason it is important to realistically model amorphous metallic systems. Some computer simulation efforts have relied on the use of parameterized classical potentials of the Lennard-Jones type or geometric hard sphere simulations, but first principles approaches have been rarely used. In this work we apply our recently developed ab initio DFT approach (A. A. Valladares et al., Eur. Phys. J. 22 (2001) 443) for the generation of amorphous semiconducting materials, to amorphize an aluminum-silicon alloy, the eutectic Al-12%Si. We report specific atomic structures and radial distribution functions (RDFs), total and partial, of one amorphous and one liquid-amorphous periodic cubic supercell of 125 atoms (15 silicons and 110 aluminums), Al-12%Si, with a volume (12.8379 Å)3, generated using the Harris functional.