Transport properties of liquid nickel near the melting point: An ab initio molecular dynamics study.
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.
Jakse
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N
Sciences et Ingénierie des Matériaux et Procédés, INP Grenoble, UJF-CNRS 1130, rue de la Piscine, BP 75, 38402 Saint-Martin d'Hères Cedex, France.
Wax
J F
JF
Pasturel
A
A