Ab initio simulations for the ion-ion structure factor of warm dense aluminum

We perform ab initio simulations based on finite-temperature density functional theory in order to determine the static and dynamic ion-ion structure factor in aluminum. We calculate the dynamic structure factor via the intermediate scattering function and extract the dispersion relation for the col...

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Bibliographic Details
Published in:Physical review letters 2014-04, Vol.112 (14), p.145007-145007, Article 145007
Main Authors: Rüter, Hannes R, Redmer, Ronald
Format: Article
Language:English
Subjects:
Aluminum
Correlation
Dispersions
Dynamics
Liquids
Simulation
Sound velocity
Structure factor
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Summary:We perform ab initio simulations based on finite-temperature density functional theory in order to determine the static and dynamic ion-ion structure factor in aluminum. We calculate the dynamic structure factor via the intermediate scattering function and extract the dispersion relation for the collective excitations. The results are compared with available experimental x-ray scattering data. Very good agreement is obtained for the liquid metal domain. In addition we perform simulations for warm dense aluminum in order to obtain the ion dynamics in this strongly correlated quantum regime. We determine the sound velocity for both liquid and warm dense aluminum which can be checked experimentally using narrow-bandwidth free electron laser radiation.
ISSN:0031-9007
1079-7114
DOI:10.1103/PhysRevLett.112.145007