Structural properties of amorphous aluminum and aluminum-nitrogen alloys. Computer simulations

Liquid and amorphous metallic systems have proven difficult to model. Some 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. Clearly a knowledge of atomic structures is paramount for calculating physical properties. 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 aluminum and an aluminum-nitrogen alloy. We report radial distribution functions (RDFs) and specific atomic structures of periodic amorphous/liquid cubic supercells of 108 atoms with a volume of (12.1485 Å)3, generated using the Harris functional.