Abstract
We present the technique and results for finding norm-conserving pseudopotentials and EAM potentials that can be used to recover atomic and electronic structure of liquid iron at and above the melting point. Pseudopotentials were found by minimizing the energy differences of our results with all-electron reference methods; EAM potentials — by the modified hybridization method proposed earlier by Belashchenko. We show that these potentials are at least as accurate in describing liquid iron as the established potentials in the field.
Highlights
In the last decade multiscale computer simulations have transitioned from the category of curiosities to the toolbox of practicing material scientists
The first two steps in the multiscale modelling hierarchy usually comprise ab initio electronic simulations, done with methods based on the density functional theory (DFT) [2], and atomic scale simulations with classical molecular dynamics
We tried to tackle the problem sequentially: first, we estimated the error of ab initio calculations of liquid iron; we tried to minimize it; and on the basis of ab initio data we built the series of EAM potentials and chose the most adequate one
Summary
In the last decade multiscale computer simulations have transitioned from the category of curiosities to the toolbox of practicing material scientists. Multiscale modelling is typically understood [1] as the modelling from the smallest scale (i.e., electrons and atoms) to the full system level (e.g., autos) Every step in this multiscale hierarchy requires its own simulation method — from quantum mechanics to continuum modelling — which depends on a set of parameters obtainable from previous steps. The first two steps in the multiscale modelling hierarchy usually comprise ab initio electronic simulations, done with methods based on the density functional theory (DFT) [2], and atomic scale simulations with classical molecular dynamics. If the electron density is close to the atomic nucleus, large gradients occur in it, that can be described properly only by enlarging the expansion basis substantially For such electrons pseudopotentials are used, that replace the Coulomb repulsion usually present in Schödinger equation.
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