RT info:eu-repo/semantics/article
T1 Structure and dynamics of the liquid 3d transition metals near melting. An ab initio study
A1 González del Río, Beatriz
A1 Pascual, Carlos
A1 González Tesedo, Luis Enrique
A1 González Fernández, David José
K1 Liquid transition metals
K1 22 Física
AB The static and dynamic properties of several bulk liquid 3d transition metals at thermodynamic conditions near their respective melting points have been evaluated by using ab initio molecular dynamics simulations. The calculated static structure factors show an asymmetric second peak followed by a more or less marked shoulder which points to a sizeable amount of icosahedral local order. Special attention is devoted to the analysis of the longitudinal and transverse current spectral functions and the corresponding dispersion of collective excitations. For some metals, we have found the existence of two branches of transverse collective excitations in the second pseudo-Brillouin zone. Finally, results are also reported for several transport coefficients.
PB IOP Publishing
SN 0953-8984
YR 2020
FD 2020
LK http://uvadoc.uva.es/handle/10324/42606
UL http://uvadoc.uva.es/handle/10324/42606
LA eng
NO Journal of Physics: Condensed Matter, 2020, Volume 32, Number 21
NO Producción Científica
DS UVaDOC
RD 21-sep-2024