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Monte Carlo Study of Aluminium in Liquid and Amorphous States

The behaviour of an A1 system of 1372 atoms was studied by a Monte Carlo simulation at temperatures of 0, 400, 600, 670, 750 and 1050°C. The pair potential used was the potential of Rautioaho, derived by fitting an analytic expression against experimental phonon frequencies. Below the melting temperature of 659°C, the second peak both in the pair correlation function (PCF), and in the structure factor S(Q) splits into two components in a way that is characteristic for an amorphous phase. Interesting similarities were found when the detailed behaviours of simulated PCFs at 0 and 400°C were compared with the experimental PCF for amorphous Fe and Ni. The results of simulations for the liquid state were compared with the experimental S(Q) and PCF of Waseda, and the differences are discussed in detail. Simulations were done also at the melting temperature whilst simultaneously slowly compressing the system, but no traces of a rearrangement into the fcc structure were detected.