Location of the liquid-vapor critical point in aluminum
Phys. Rev. B 113, 174106 – Published 13 May, 2026
DOI: https://doi.org/10.1103/nq4w-nbbw
Abstract
The precise location of the liquid-vapor critical point in aluminum has remained elusive for decades, with reported critical temperatures spanning nearly 4000 K. Here we resolve this long-standing uncertainty by combining deep potential molecular dynamics with large-scale simulations trained on high-fidelity electronic-structure data. We benchmark multiple exchange-correlation functionals against experimental liquid densities and identify PBEsol as providing the most consistent description. Using complementary approaches, that is, spinodal analysis of the equation of state and direct coexistence simulations with Gaussian mixture phase identification, we converge on a critical temperature of 6531–6576 K, a critical density of 0.637 , and a critical pressure of 1.6 kbar. The precision of these values, with temperature uncertainties of approximately , represents a marked improvement over previous estimates. Our framework establishes a transferable strategy for predicting critical phenomena in metals, with implications for laser ablation, shock compression, and planetary modeling under extreme conditions.