Ab initio molecular dynamics simulation on temperature-dependent properties of Al–Si liquid alloy
We have carried out ab initio molecular dynamics simulations on Al–15% Si liquid alloy at
different temperatures. The temperature dependences of energy, volume, diffusion
coefficient and structure factor have been studied. The theoretical structure factors are in
agreement with the experimental data. The obtained results suggest that the structure
properties near 1100 K have different behaviour from that at higher temperature.
different temperatures. The temperature dependences of energy, volume, diffusion
coefficient and structure factor have been studied. The theoretical structure factors are in
agreement with the experimental data. The obtained results suggest that the structure
properties near 1100 K have different behaviour from that at higher temperature.
Abstract
We have carried out ab initio molecular dynamics simulations on Al–15% Si liquid alloy at different temperatures. The temperature dependences of energy, volume, diffusion coefficient and structure factor have been studied. The theoretical structure factors are in agreement with the experimental data. The obtained results suggest that the structure properties near 1100 K have different behaviour from that at higher temperature.
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