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Updated: Jul 14, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
Published on: September 17, 2021
Transport properties of liquid nickel near the melting point: An ab initio molecular dynamics study
1Sciences et Ingénierie des Matériaux et Procédés, INP Grenoble, UJF-CNRS 1130, rue de la Piscine, BP 75, 38402 Saint-Martin d'Hères Cedex, France.
Abstract:
The authors have investigated the dynamic properties of liquid nickel near the melting point by means of first principles molecular dynamics simulations in the framework of the density functional theory. Single-atom as well as collective dynamic properties are determined and transport coefficients are deduced. The calculation of the shear viscosity from the transverse current-current correlation function is examined in detail, and finite size effects are analyzed through a reference model to show the feasibility of this approach from first principles. The role played by the anharmonic character of the interactions is discussed.
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