Mechanical and structural properties of monatomic zirconium metallic glass under pressure variations and annealing processes: A molecular dynamics study

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

Solid State Communications Pub Date : 2024-07-26 DOI:10.1016/j.ssc.2024.115644

Abdelaziz EL kharraz , Tarik El hafi , Soufiane Assouli , Abdelali Samiri , Abdelhadi Kotri , Omar Bajjou , Youssef Lachtioui

{"title":"Mechanical and structural properties of monatomic zirconium metallic glass under pressure variations and annealing processes: A molecular dynamics study","authors":"Abdelaziz EL kharraz , Tarik El hafi , Soufiane Assouli , Abdelali Samiri , Abdelhadi Kotri , Omar Bajjou , Youssef Lachtioui","doi":"10.1016/j.ssc.2024.115644","DOIUrl":null,"url":null,"abstract":"<div><p>The aim of this study is to investigate how different pressure levels and annealing times affect the local atomic structure and mechanical properties of pure zirconium metallic glasses. Using molecular dynamics simulations with the embedded atom method, we explored how these changes influence the material's inherent characteristics. Analysis of the radial distribution function, coordination number, and Voronoi tessellation revealed a spectrum of structural arrangements in metallic glass formed across a pressure range of 0–70 GPa. Additionally, the glass transition temperature increased with increasing pressure, accompanied by reduced free volume. The annealing process, ranging from 0 to 5 ns on metallic glass synthesized under 0 GPa pressure, showed the coordination number's significance in achieving a glassy state. Regarding mechanical behavior, both elastic constants and moduli showed a progressive increase with rising pressure, while Young's modulus and hardness displayed enhanced values with longer annealing times.</p></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"392 ","pages":"Article 115644"},"PeriodicalIF":2.1000,"publicationDate":"2024-07-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Solid State Communications","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0038109824002217","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"PHYSICS, CONDENSED MATTER","Score":null,"Total":0}

引用次数: 0

Abstract

The aim of this study is to investigate how different pressure levels and annealing times affect the local atomic structure and mechanical properties of pure zirconium metallic glasses. Using molecular dynamics simulations with the embedded atom method, we explored how these changes influence the material's inherent characteristics. Analysis of the radial distribution function, coordination number, and Voronoi tessellation revealed a spectrum of structural arrangements in metallic glass formed across a pressure range of 0–70 GPa. Additionally, the glass transition temperature increased with increasing pressure, accompanied by reduced free volume. The annealing process, ranging from 0 to 5 ns on metallic glass synthesized under 0 GPa pressure, showed the coordination number's significance in achieving a glassy state. Regarding mechanical behavior, both elastic constants and moduli showed a progressive increase with rising pressure, while Young's modulus and hardness displayed enhanced values with longer annealing times.

查看原文本刊更多论文

单原子锆金属玻璃在压力变化和退火过程中的机械和结构特性：分子动力学研究

本研究旨在探讨不同压力水平和退火时间如何影响纯锆金属玻璃的局部原子结构和机械性能。利用嵌入原子法进行分子动力学模拟，我们探讨了这些变化如何影响材料的固有特性。对径向分布函数、配位数和沃罗诺网格的分析揭示了在 0-70 GPa 压力范围内形成的金属玻璃的结构排列谱。此外，玻璃转化温度随着压力的增加而升高，同时自由体积也随之减小。在 0 GPa 压力下合成的金属玻璃在 0 至 5 ns 的退火过程中显示了配位数在实现玻璃态方面的重要性。在机械行为方面，弹性常数和模量都随着压力的升高而逐渐增大，而杨氏模量和硬度值则随着退火时间的延长而增大。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

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.