Probing Ion-Ion and Electron-Ion Correlations in Liquid Metals within the Quantum Hypernetted Chain Approximation

TL;DR

This paper employs the Quantum Hypernetted Chain Approximation to analyze ion-ion and electron-ion correlations in various liquid metals, providing insights into their structure factors and implications for X-ray scattering experiments.

Contribution

It introduces a detailed QHNC-based method to compute correlations in liquid metals, highlighting bonding effects on scattering data interpretation.

Findings

Trends in electron-ion structure factors identified

Bonding effects significantly influence X-ray scattering interpretations

Calculated form-factors for multiple liquid metals

Abstract

We use the Quantum Hypernetted Chain Approximation (QHNC) to calculate the ion-ion and electron-ion correlations for liquid metallic Li, Be, Na, Mg, Al, K, Ca, and Ga. We discuss trends in electron-ion structure factors and radial distribution functions, and also calculate the free-atom and metallic-atom form-factors, focusing on how bonding effects affect the interpretation of X-ray scattering experiments, especially experimental measurements of the ion-ion structure factor in the liquid metallic phase.