Cu-Zr 基金属玻璃中玻璃成型能力的结构相关性:分子动力学研究

IF 1.5 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Physica Status Solidi B-basic Solid State Physics Pub Date : 2024-05-31 DOI:10.1002/pssb.202400100
Meryem Kbirou, Salma Trady, Imad Achik, M'hammed Mazroui
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摘要

最近,Cu-Zr 基金属玻璃 (MGs) 因其出色的性能和更高的玻璃化能力 (GFA) 而受到广泛关注。因此,我们进行了一项分子动力学研究,以探讨成分对三种 Cu-Zr-Al 合金的径向分布函数、Voronoi 分析和配位数等结构分析方法的影响,从而预测具有更高的 GFA 的体系。冷却过程中的 T-V 曲线涉及液态向玻璃态的过渡,表明和是良好的玻璃形成体。研究结果表明,径向分布函数中第二个峰值在处的分叉更为明显。研究还表明,随着铝含量的增加,体系会向氯化萘方向降低。此外,铝含量越高,完整二十面体和扭曲二十面体的含量也越高,因此 GFA 也越高。这些结构展示了各种连接模式,包括顶点共享、边缘共享、面共享和穿透共享,从而产生了更密集的原子堆积。最后,原子组成与结构特性之间存在很强的相关性,这有助于预测更高的 GFA 系统。
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Structural Correlation of the Glass‐Forming Ability in a Cu–Zr‐Based Metallic Glass: A Molecular Dynamics Study
The Cu–Zr‐based metallic glasses (MGs) have recently sparked great attention due to their outstanding properties and their improved glass‐forming ability (GFA). Therefore, a molecular dynamics study is performed to investigate the effect of composition on the structural analysis methods including the radial distribution function, Voronoi analysis, and coordination number of three Cu‐Zr‐Al alloys to predict the system having the much higher GFA. The T–V curves during the cooling process involve transitioning the liquid state to the glassy state, demonstrating that and are good glass formers. The findings reveal that the splitting of the second peak in the radial distribution function at results in more pronounced one. It is also indicated that with increasing Al content, the system undergoes a decrease toward the CN. Additionally, higher Al content contributes to the higher content of the full icosahedra as well as the distorted icosahedra, consequently, higher GFA. These structures, demonstrate various modes of linkage including vertex sharing, edge sharing, face sharing, and interpenetrating sharing, resulting in more dense atomic packing. Finally, strong correlations between the atomic compositions with the structural properties are shown, which can help to predict the much higher GFA system.
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来源期刊
Physica Status Solidi B-basic Solid State Physics
Physica Status Solidi B-basic Solid State Physics 物理-物理:凝聚态物理
CiteScore
3.30
自引率
6.20%
发文量
321
审稿时长
2 months
期刊介绍: physica status solidi is devoted to the thorough peer review and the rapid publication of new and important results in all fields of solid state and materials physics, from basic science to applications and devices. Being among the largest and most important international publications, the pss journals publish review articles, letters and original work as well as special issues and conference contributions. physica status solidi b – basic solid state physics is devoted to topics such as theoretical and experimental investigations of the atomistic and electronic structure of solids in general, phase transitions, electronic and optical properties of low-dimensional, nano-scale, strongly correlated, or disordered systems, superconductivity, magnetism, ferroelectricity etc.
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