RT info:eu-repo/semantics/article
T1 Exploring challenging properties of liquid metallic systems through machine learning: liquid La and Li4Pb systems
A1 González Del Rio, Beatriz
A1 González Tesedo, Luis Enrique
K1 Ab initio molecular dynamics
K1 Alloys
K1 Chemical structure
K1 Hydrodynamics
K1 Liquids
AB In this machine learning (ML) study, we delved into the unique properties of liquid lanthanum and the Li4Pb 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 Li4Pb, 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.
PB ACS (American Chemical Society)
SN 1549-9618
YR 2024
FD 2024
LK https://uvadoc.uva.es/handle/10324/70633
UL https://uvadoc.uva.es/handle/10324/70633
LA eng
NO J. Chem. Theory Comput. 2024, 20, 8, 3285–3297
DS UVaDOC
RD 26-dic-2024