探索不同静水压力下过冷液态银的结构和动态特性：分子动力学研究

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications Pub Date : 2024-08-23 DOI:10.1016/j.ssc.2024.115664

Tarik EL Hafi , Hicham Jabraoui , Omar Bajjou , M'hammed Mazroui , Youssef Lachtioui

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引用次数: 0

摘要

本研究采用嵌入原子法进行分子动力学模拟，研究过冷液态银（Ag）金属在 0 至 70 GPa 不同外部静水压力下的结构和动态特性。研究跨越了不同的长度尺度，分析了中短程阶次、结晶阶次和分形维度，以发现表明压力增加如何影响原子排列的模式。结果表明，外部静水压力的增加会引发原子结构向更有序的方向转变，其特点是原子的相对位置与 fcc 晶格结构相对应，这突出表明了系统对压力条件的高度敏感性。此外，该研究还揭示了原子扩散行为随压力而变化的情况，并显示出原子迁移率随压力的增加而降低。特别是在 0 和 70 GPa 条件下，扩散系数值分别从 3.719 × 10-8 降至 1.564 × 10-9 cm2 s-1，这表明压力对过冷液态银金属的动力学有直接影响。

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Exploring structural and dynamic characteristics of supercooled liquid silver under varying hydrostatic pressures: A molecular dynamics investigation

This study employs molecular dynamics simulations using the embedded-atom method to investigate the structural and dynamic properties of supercooled liquid silver (Ag) metal under varying external hydrostatic pressures ranging from 0 to 70 GPa. The investigation spans various length scales, analyzing short-to-medium-range order, crystalline order, and fractal dimension to discern patterns that indicate how increased pressure affects atomic arrangements. The results suggest that increased external hydrostatic pressure triggers a shift to more ordered atomic structures characterized by relative atomic positions corresponding to the fcc lattice structure, highlighting the system's heightened sensitivity to pressure conditions. Furthermore, the study reveals pressure-dependent changes in atomic diffusion behavior and shows a reduction in atomic mobility with increasing pressure. In particular, the values of the diffusion coefficient decrease from 3.719 × 10⁻⁸ to 1.564 × 10⁻⁹ cm² s⁻¹ for 0 and 70 GPa, respectively, demonstrating the direct influence of pressure on the dynamics of supercooled liquid Ag metal.

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来源期刊

Solid State Communications 物理-物理：凝聚态物理

CiteScore

3.40

自引率

4.80%

发文量

287

审稿时长

51 days

期刊介绍： Solid State Communications is an international medium for the publication of short communications and original research articles on significant developments in condensed matter science, giving scientists immediate access to important, recently completed work. The journal publishes original experimental and theoretical research on the physical and chemical properties of solids and other condensed systems and also on their preparation. The submission of manuscripts reporting research on the basic physics of materials science and devices, as well as of state-of-the-art microstructures and nanostructures, is encouraged. A coherent quantitative treatment emphasizing new physics is expected rather than a simple accumulation of experimental data. Consistent with these aims, the short communications should be kept concise and short, usually not longer than six printed pages. The number of figures and tables should also be kept to a minimum. Solid State Communications now also welcomes original research articles without length restrictions. The Fast-Track section of Solid State Communications is the venue for very rapid publication of short communications on significant developments in condensed matter science. The goal is to offer the broad condensed matter community quick and immediate access to publish recently completed papers in research areas that are rapidly evolving and in which there are developments with great potential impact.