Metallic 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.

Stability of Pd-Co-Ni-Cu-P metallic glass was investigated in terms of free energy using first principle cluster calculations, thermal analysis, and photoemission spectroscopy measurements. We found that the internal energy of the Pd-based metallic glasses is dominated by the electronic structure near the Fermi level. The analyses on the electronic structure and local atomic arrangements indicate that the substitution of cobalt or a hypothetical atom Co0.5Cu0.5 for nickel in the Pd40Ni40P20 metallic glass decreases the free energy of the Pd-Ni-P metallic glass by increasing entropy without altering significantly internal energy. On the basis of the idea mentioned above, we prepared Pd28Co24Ni24P24, Pd25Co25Ni25P25 and Pd40Co40/3Ni40/3Cu40/3P20 metallic glasses. These metallic glasses certainly showed the nearly highest TX, which directly reflect the activation energy against crystallization, among the Pd-based metallic glasses ever reported.