在具有长程相互作用的液体和不同质量的金属合金中,"快速发声 "的机制是否相同?

IF 3.1 2区 化学 Q3 CHEMISTRY, PHYSICAL Journal of Chemical Physics Pub Date : 2024-11-21 DOI:10.1063/5.0239921
Taras Bryk, Ari Paavo Seitsonen, Giancarlo Ruocco
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引用次数: 0

摘要

我们对一个由 2400 个熔融氯化钠粒子组成的大型系统进行了原初模拟,以研究流体力学体系之外的集合模式扩散行为。特别是,我们旨在解释表观声速随波数的异常强烈增长,这种增长大大超过了在简单液体中观察到的 10%-25% 的典型正声波色散。我们将 NaCl 中 "裸 "声学和光学模式的频散与其他离子熔体(如 CuCl 和 LiBr)、金属液体合金(如 Pb44Bi56 和 Li4Tl)以及经典分子动力学模拟的常规 Lennard-Jones KrAr 液体的 ab initio 模拟进行了比较。集体激发的 "裸 "声学和光学分支的分析表达式有助于我们确定高频光学分支对二元熔体中 "快声 "出现的影响。我们的研究结果表明,在离子熔体中,高频声速远大于简单的伦纳德-琼斯液体和金属熔体,从而导致观察到的表观声速的强粘弹性增加--超过其绝热值的两倍。
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Is the mechanism of "fast sound" the same in liquids with long-range interactions and disparate mass metallic alloys?

We present ab initio simulations of a large system of 2400 particles of molten NaCl to investigate the behavior of collective mode dispersion beyond the hydrodynamic regime. In particular, we aim to explain the unusually strong increase in the apparent speed of sound with wave number, which significantly exceeds the typical positive sound dispersion of 10%-25% observed in simple liquids. We compare dispersions of "bare" acoustic and optic modes in NaCl with ab initio simulations of other ionic melts such as CuCl and LiBr, metallic liquid alloys such as Pb44Bi56 and Li4Tl, and the regular Lennard-Jones KrAr liquid simulated by classical molecular dynamics. Analytical expressions for the "bare" acoustic and optic branches of collective excitations help us to identify the impact of the high-frequency optic branch on the emergence of "fast sound" in binary melts. Our findings show that in ionic melts, the high-frequency speed of sound is much larger than in the simple Lennard-Jones liquids and metallic melts, leading to an observed strong viscoelastic increase in the apparent speed of sound-more than double its adiabatic value.

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来源期刊
Journal of Chemical Physics
Journal of Chemical Physics 物理-物理:原子、分子和化学物理
CiteScore
7.40
自引率
15.90%
发文量
1615
审稿时长
2 months
期刊介绍: The Journal of Chemical Physics publishes quantitative and rigorous science of long-lasting value in methods and applications of chemical physics. The Journal also publishes brief Communications of significant new findings, Perspectives on the latest advances in the field, and Special Topic issues. The Journal focuses on innovative research in experimental and theoretical areas of chemical physics, including spectroscopy, dynamics, kinetics, statistical mechanics, and quantum mechanics. In addition, topical areas such as polymers, soft matter, materials, surfaces/interfaces, and systems of biological relevance are of increasing importance. Topical coverage includes: Theoretical Methods and Algorithms Advanced Experimental Techniques Atoms, Molecules, and Clusters Liquids, Glasses, and Crystals Surfaces, Interfaces, and Materials Polymers and Soft Matter Biological Molecules and Networks.
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