RT info:eu-repo/semantics/article
T1 First principles determination of some static and dynamic properties of the liquid 3d transition metals near melting
A1 G. del Río, Beatriz
A1 Pascual, Carlos
A1 Rodríguez, O.
A1 González Tesedo, Luis Enrique
A1 González Fernández, David José
K1 Liquid metals
K1 22 Física
AB We report an ab initio molecular dynamics simulation study of several static and dynamic properties of the liquid 3d transition metals. The calculated static structure factors show qualitative agreement with the available experimental data, and its second peak displays an asymmetric shape which suggests a signi1cant local icosahedral short-range order. The dynamical structure reveals propagating density 2uctuations whose dispersión relation has been evaluated; moreover, its long wavelength limit is compatible with their respective experimental sound velocity. Results are reported for the longitudinal and transverse current spectral functions as well as for the respective dispersion relations. We also analyze the possible appearance of transverse-like low-energy excitations in the calculated dynamic structure factors. Several transport coeWcients have been evaluated andcompared with the available experimental data.
PB Institute for Condensed Matter Physics
SN 1607-324X
YR 2020
FD 2020
LK http://uvadoc.uva.es/handle/10324/42619
UL http://uvadoc.uva.es/handle/10324/42619
LA eng
NO Condensed Matter Physics, 2020, Vol. 23, No 2, 23606: 1–12
NO Producción Científica
DS UVaDOC
RD 24-nov-2024