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Self-diffusion and Interdiffusion in Al<sub>80</sub>Ni<sub>20</sub> Melts: Simulation and Experiment

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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Official URL: http://scitation.aip.org/getabs/servlet/GetabsServlet?prog=normal&id=PRBMDO000075000017174304000001&idtype=cvips&gifs=yes


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.

Item URL in elib:https://elib.dlr.de/52133/
Document Type:Article
Title:Self-diffusion and Interdiffusion in Al<sub>80</sub>Ni<sub>20</sub> Melts: Simulation and Experiment
AuthorsInstitution or Email of AuthorsAuthor's ORCID iD
Das, Subir K.Universität MainzUNSPECIFIED
Macht, Michael-PeterHahn-Meitner-Institut BerlinUNSPECIFIED
Frohberg, GünterTechnische Universität BerlinUNSPECIFIED
Date:22 May 2007
Journal or Publication Title:Physical Review B
Refereed publication:Yes
Open Access:No
Gold Open Access:No
In ISI Web of Science:Yes
Page Range:174304-1-174304-8
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)
Location: Köln-Porz
Institutes and Institutions:Institute of Materials Physics in Space
Deposited By: Horbach, Dr.rer.nat. Jürgen
Deposited On:10 Dec 2007
Last Modified:27 Apr 2009 14:31

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