Generating amorphous and liquid aluminum: A new approach

Abstract Liquid and amorphous metals have proven difficult to model; however, knowing their atomic structures is paramount to calculating their physical properties. Some efforts have relied on the use of parameter-dependent classical potentials of the Lennard–Jones type or geometric hard-sphere simulations, but first principles approaches have been rarely used. We have applied our recently developed ab initio approach for the generation of amorphous semiconducting materials [A.A. Valladares, F. Alvarez, Z. Liu, J. Sticht, J. Harris, Eur. Phys. J. 22 (2001) 443; F. Alvarez, C.C. Diaz, A.A. Valladares, R.M. Valladares, Phys. Rev. B 65 (2002) 113108-1] to the case of aluminum to obtain both amorphous and liquid samples. In this work, we report radial distribution functions (RDFs) and specific atomic structures of periodic cubic amorphous/liquid supercells of 108 atoms with volume (12.1485 A) 3 , generated using the Harris functional for three processes: the liquid, the liquid–amorphous and the amorphous.