First-principles simulations of liquid lead, bismuth and lead–bismuth eutectic structures: Evaluation of isobaric specific heats

IF 3.1 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Computational Materials Science Pub Date : 2025-02-05 DOI:10.1016/j.commatsci.2024.113637

Bruno Siberchicot, Romuald Béjaud

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Abstract

The simulation examines the structural properties of molten lead, bismuth, and their eutectic from melting to boiling temperatures. The MLACS method (DFT + MLIP potentials) is applied for the first time on liquid metals. It makes it possible to carry out long molecular dynamics (1500 ps), giving access to accurate calculated thermodynamics quantities. The simulation of radial pair distribution and angular distribution functions evidence a continuous evolution in temperature for the three liquids. In both cases, the self-diffusion coefficient increases with a progressive decrease of the activation energy. It evidences two different tangents at the melting and boiling points.

Finally, we can use the fluctuation method to calculate the isobaric specific heat (

C_{p}

C_{p}

begins to decrease rapidly with temperature from the melting point, in line with numerous existing measurements. Above a certain temperature,

C_{p}

remains constant for the eutectic or increases again for pure metals.

Abstract Image

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来源期刊

Computational Materials Science 工程技术-材料科学：综合

CiteScore

6.50

自引率

6.10%

发文量

665

审稿时长

26 days

期刊介绍： The goal of Computational Materials Science is to report on results that provide new or unique insights into, or significantly expand our understanding of, the properties of materials or phenomena associated with their design, synthesis, processing, characterization, and utilization. To be relevant to the journal, the results should be applied or applicable to specific material systems that are discussed within the submission.