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Updated: Dec 30, 2025

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
Published on: September 17, 2021
Structure and dynamics of the liquid 3d transition metals near melting. An ab initio study
Beatriz G Del Rio1, Carlos Pascual1, Luis E González1
1Departamento de Física Teórica, Universidad de Valladolid, Valladolid, Spain.
Abstract:
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.
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