Atomic structure, diffusivity and viscosity of Al1-xMgx(x=0,0.0039, 0.1172,
0.9180,0.9961, 1?melts at 875, 1000, 1125, and 1250K were investigated by the
ab initio molecular dynamics(AIMD)simulations. The simulated results are
compared with available experimental and calculated
data in the literature with reasonable agreements. Considering the results of pair
correlation function g(r), it can be observed that Mg
atoms in Al0.8828Mg0.1172 melt aggregate more obviously at 1000 and 1250K. For
Al0.0820Mg0.9180, Al atom segregation is more obvious at 875 and
1000K.Thetracer diffusion coefficients of Al or Mg in Al1-xMgx(x=0.1172,
0.9180)melts, and interdiffusion coefficients of Al0.8828Mg0.1172and
Al0.0820Mg0.9180melts are all close to the self-diffusion coefficients of Al
or Mg. With the increasing temperature, the diffusivity increases linearly. In
dilute melts, the tracer diffusion coefficients of solute atom and the
interdiffusion coefficients increase nonlinearly with the increasing
temperature. For Al0.8828Mg0.1172 and Al0.0820Mg0.9180 melts, the
viscosities ? are comparatively higher than pure melts. The viscosities of all
melts decrease with the increasing temperature, then increase at 1250K.The
results obtained in the present work provide an insight into the design of
Al and Mg alloys.