Thermodynamical properties of liquid lanthanides-A variational approach

Patel, H. P.; Thakor, P. B.; Sonvane, Yogesh

doi:10.1063/1.4918062

Cited by 2 publications

(1 citation statement)

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“…On the theoretical side, few works have studied the structural properties of l-La, and among them, we mention the study by Waseda et al who used effective interionic pair potentials, derived within the pseudopotential perturbation theory, combined with the Percus–Yevik integral equation to calculate static structure, i.e., S ( q ) and g ( r ), of some liquid rare-earth metals. More recently, Patel et al − used a pseudopotential combined with the hard sphere reference system to evaluate the S ( q ) and g ( r ) as well as some thermodynamic and electronic properties of the liquid lanthanide metals.…”

Section: Introductionmentioning

confidence: 99%

Exploring Challenging Properties of Liquid Metallic Systems through Machine Learning: Liquid La and Li₄Pb Systems

del Rio,

González

2024

J. Chem. Theory Comput.

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In this machine learning (ML) study, we delved into the unique properties of liquid lanthanum and the Li 4 Pb alloy, revealing some unexpected features and also firmly establishing some of the debated characteristics. Leveraging interatomic potentials derived from ab initio calculations, our investigation achieved a level of precision comparable to first-principles methods while at the same time entering the hydrodynamic regime. We compared the structure factors and pair distribution functions to experimental data and unearthed distinctive collective excitations with intriguing features. Liquid lanthanum unveiled two transverse collective excitation branches, each closely tied to specific peaks in the velocity autocorrelation function spectrum. Furthermore, the analysis of the generalized specific heat ratio in the hydrodynamic regime investigated with the ML molecular dynamics simulations uncovered a peculiar behavior, impossible to discern with only ab initio simulations. Liquid Li 4 Pb, on the other hand, challenged existing claims by showcasing a rich array of branches in its longitudinal dispersion relation, including a high-frequency LiLi mode with a nonhydrodynamic optical character that maintains a finite value as q → 0. Additionally, we conducted an in-depth analysis of various transport coefficients, expanding our understanding of these liquid metallic systems. In summary, our ML approach yielded precise results, offering new and captivating insights into the structural and dynamic aspects of these materials.

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