The Inverse Problem for Simple Liquid Metals a Study Case on Liquid Aluminum at Melting Point

TL;DR

This paper investigates the inverse problem for liquid metals by deriving effective pair potentials from experimental data and validating them through simulations, focusing on liquid aluminum at its melting point.

Contribution

It demonstrates that solving the inverse problem yields realistic pair potentials that closely match experimental structure factors for liquid aluminum.

Findings

Inverse problem solutions produce reasonable pair potentials.

Simulated structure factors align well with experimental data.

Method validates the inverse approach for liquid metals.

Abstract

In an attempt to test the possibility of solving the inverse problem for liquid metals i.e. obtaining the effective pair potential from the experimental structure factor, we solve the modified Hypernetted-Chain Integral equation for liquid aluminum at melting temperature to obtain the effective pair potential starting from the experimental structure factor and compare it with the potential obtained from theoretical considerations. Then we use the potential obtained by solving the inverse problem in Monte Carlo simulation to test it, and the calculated structure factor of the liquid aluminum is compared with experiment. We show that the solution of the inverse problem in such cases gives reasonable quantitative results, and reproduces the general features of the pair potential and the results for the structure factor are not far from the experimental measurements.