Journal
JOURNAL OF PHYSICS-CONDENSED MATTER
Volume 26, Issue 46, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/26/46/465102
Keywords
liquid alkaline earth metals; ab initio molecular dynamics; local peudopotentials; single particle and collective dynamic properties
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Funding
- spanish MEC
- european FEDER funds [FIS2011-22957]
- University of Valladolid
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We have performed a comprehensive study of the properties of liquid Be, Ca and Ba, through the use of orbital free ab initio simulations. To this end we have developed a force-matching method to construct the necessary local pseudopotentials from standard ab initio calculations. The structural magnitudes are analyzed, including the average and local structures and the dynamic properties are studied. We find several common features, like an asymmetric second peak in the structure factor, a large amount of local structures with five-fold symmetry, a quasi-universal behaviour of the single-particle dynamic properties and a large degree of positive dispersion in the propagation of collective density fluctuations, whose damping is dictated by slow thermal relaxations and fast viscoelastic ones. Some peculiarities in the dynamic properties are however observed, like a very high sound velocity and a large violation of the Stokes-Einstein relation for Be, or an extremely high positive dispersion and a large slope in the dispersion relation of shear waves at the onset of the wavevector region where they are supported for Ba.
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