Electron-Ion Correlation in Liquid Metals from First Principles: Liquid Mg and Liquid Bi

Wijs, G.A. de; Pastore, G.; Selloni, Annabella; Lugt, W. van der

doi:10.1103/physrevlett.75.4480

Cited by 43 publications

(47 citation statements)

References 24 publications

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“…Due to the pseudopotential approximation, the electronic structural data provided by the AIMD simulations are not accurate at distances close to the atomic nuclei. Nevertheless, as already stressed by de Wijs et al, 15 this does not affect the region in which the discrepancy between experiment and simulation for the ionelectron correlation is most pronounced.…”

Section: Introductionsupporting

confidence: 58%

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Ion-electron correlations in liquid metals from orbital-freeab initiomolecular dynamics

1998

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Extensive ab initio molecular-dynamics ͑AIMD͒ simulations have been performed for liquid Na, Mg, and Al, three metals having the same core of 10 electrons but with a different number of valence electrons. The calculations have been carried out with the orbital-free version of the Car-Parrinello technique. Results were obtained for the functions that describe the ion-ion and ion-electron correlations. Comparison of these with results of those from standard Kohn-Sham AIMD confirms the ability of the orbital-free scheme to provide correct properties from first principles at a reasonable computational cost. The results presented here demonstrate that the overall ion-electron correlations predicted by simulation differ substantially from the experimental data so far reported for this property. This observation is closely related to the fact that, according to the theory, the difference between x-ray and neutron-diffraction structure factors should be much smaller than that encountered in the experiments.

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Section: Introductionsupporting

confidence: 58%

“…A first attempt of this type was made by de Wijs et al, 15 who performed Kohn-Sham Car-Parrinello molecular-dynamics ͑KS-AIMD͒ simulations for liquid Mg and Bi. They reported results for the ion-ion and ion-electron microscopic structure of these metals.…”

Section: Introductionmentioning

confidence: 99%

Ion-electron correlations in liquid metals from orbital-freeab initiomolecular dynamics

1998

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“…Ballone and Jones 26 studied the liquid-liquid phase transition in a 4000 atom sample of P using a classical force field fit to an extensive set of density functional (DF) calculations on phosphorus clusters. The first molecular dynamics (MD)/DF simulation of liquid Bi was performed by de Wijs et al 27 on a 60-atom sample over 4.15 ps at 1000 K. Souto et al 28 carried out simulations at 600 K (124 atoms, 600 K, 40 ps, local density approximation for exchange and correlation) and discussed the static and dynamical structure factors, the pair distribution function, and the nature of the collective modes. All of this work has been carried out on simulation samples with 124 or fewer atoms or depends on effective potentials fit to experiment or the results of DF calculations.…”

Section: Introductionmentioning

confidence: 99%

Structure and dynamics in liquid bismuth and Bin clusters: A density functional study

Akola

Atodiresei

Kalikka

et al. 2014

The Journal of Chemical Physics

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Ab initio molecular dynamics study of the static, dynamic, and electronic properties of liquid mercury at room temperature J. Chem. Phys. 130, 194505 (2009) Density functional/molecular dynamics simulations with more than 500 atoms have been performed on liquid bismuth at 573, 773, 923, and 1023 K and on neutral Bi clusters with up to 14 atoms. There are similar structural patterns (coordination numbers, bond angles, and ring patterns) in the liquid and the clusters, with significant differences from the rhombohedral crystalline form. We study the details of the structure (structure factor, pair, and cavity distribution functions) and dynamical properties (vibration frequencies, diffusion constants, power spectra), and compare with experimental results where available. While the three short covalent bonds typical to pnictogens are characteristic in both liquid and clusters, the number of large voids and the total cavity volume is much larger in the liquid at 1023 K, with larger local concentration variations. The inclusion of spin-orbit coupling results in a lowering of the cohesive energies in Bi n clusters of 0.3-0.5 eV/atom. © 2014 AIP Publishing LLC.

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“…Modern ab initio molecular dynamics (AIMD) simulations can provide valuable information on the electron-ion structure factors and more general total-charge structure factors in any pure or many-component liquid system of interest. Ab initio simulations focused on electron-ion correlations were reported for pure liquid Mg and Bi, 19 metallic H, 20 Na, Mg, and Al, 21 high-pressure molten Li. 22 For binary liquids though we were able to find only a few studies on liquid GeSe 4 , 23 SiO 2 , SiSe 2 , and GeSe 2 , 24 and there were recently also our simulation results for molten salt LiBr 25 and liquid equimolar alloy CsAu.…”

Section: Introductionmentioning

confidence: 99%

Ab initio study of electron-ion structure factors in binary liquids with different types of chemical bonding

Klevets

Bryk

2014

The Journal of Chemical Physics

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Electron-ion structure factors, calculated in ab initio molecular dynamics simulations, are reported for several binary liquids with different kinds of chemical bonding: metallic liquid alloy Bi-Pb, molten salt RbF, and liquid water. We derive analytical expressions for the long-wavelength asymptotes of the partial electron-ion structure factors of binary systems and show that the analytical results are in good agreement with the ab initio simulation data. The long-wavelength behaviour of the total charge structure factors for the three binary liquids is discussed.

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Electron-Ion Correlation in Liquid Metals from First Principles: Liquid Mg and Liquid Bi

Cited by 43 publications

References 24 publications

Ion-electron correlations in liquid metals from orbital-freeab initiomolecular dynamics

Ion-electron correlations in liquid metals from orbital-freeab initiomolecular dynamics

Structure and dynamics in liquid bismuth and Bin clusters: A density functional study

Ab initio study of electron-ion structure factors in binary liquids with different types of chemical bonding

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