Horbach, Jürgen and Das, Subir K. and Griesche, Axel and Macht, Michael-Peter and Frohberg, Günter and Meyer, Andreas (2007) Self-diffusion and Interdiffusion in Al<sub>80</sub>Ni<sub>20</sub> Melts: Simulation and Experiment. Physical Review B, 75, 174304-1-174304-8.
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A combination of experimental techniques and molecular dynamics (MD) computer simulation is used to investigate the diffusion dynamics in Al<sub>80</sub>Ni<sub>20</sub> melts. Experimentally, the self-diffusion coefficient of Ni is measured by the long-capillary (LC) method and by quasielastic neutron scattering. The LC method yields also the interdiffusion coefficient. Whereas the experiments were done in the normal liquid state, the simulations provided the determination of both self-diffusion and interdiffusion constants in the undercooled regime as well. The simulation results show good agreement with the experimental data. In the temperature range 3000 K ≥ T ≥ 715 K, the interdiffusion coefficient is larger than the self-diffusion constants. Furthermore the simulation shows that this difference becomes larger in the undercooled regime. This result can be refered to a relatively strong temperature dependence of the thermodynamic factor Φ, which describes the thermodynamic driving force for interdiffusion. The simulations also indicate that the Darken equation is a good approximation, even in the undercooled regime. This implies that dynamic cross correlations play a minor role for the temperature range under consideration.
|Title:||Self-diffusion and Interdiffusion in Al<sub>80</sub>Ni<sub>20</sub> Melts: Simulation and Experiment|
|Date:||22 May 2007|
|Journal or Publication Title:||Physical Review B|
|In ISI Web of Science:||Yes|
|Keywords:||self-diffusion, interdiffusion, molecular dynamics computer simulation, long-capillary method, quasi-elastic neutron scattering, Green-Kubo relation|
|HGF - Research field:||Aeronautics, Space and Transport (old)|
|HGF - Program:||Space (old)|
|HGF - Program Themes:||W FR - Forschung unter Weltraumbedingungen (old)|
|DLR - Research area:||Space|
|DLR - Program:||W FR - Forschung unter Weltraumbedingungen|
|DLR - Research theme (Project):||W - Vorhaben Materialwissenschaftliche Forschung (old)|
|Institutes and Institutions:||Institute of Materials Physics in Space|
|Deposited By:||Dr.rer.nat. Jürgen Horbach|
|Deposited On:||10 Dec 2007|
|Last Modified:||27 Apr 2009 14:31|
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