{"title":"Ab initio molecular dynamics investigation on hydrogen diffusion behavior in liquid aluminum alloy melts","authors":"","doi":"10.1016/j.vacuum.2024.113683","DOIUrl":null,"url":null,"abstract":"<div><div>In this work, ab initio molecular dynamics (AIMD) simulations under both NVT and NPT ensembles were performed to study the influence of alloying elements of Mg, Fe, Si, Ti, Cu, Zn, F, and Cl on the H diffusion behavior in liquid aluminum melt. It is found that the diffusion coefficient of H simulated by AIMD under the NVT model is highly consistent with the reported experimental results. Specifically, the addition of Cu, Cl, Si, and Zn is inclined to increase the diffusion coefficient of H in the melt, whereas the opposite result is observed with the addition of F, Fe, and Ti. Moreover, it is proved that the H diffusion coefficients are positively correlated with the H-Al bond lengths and the coordination number of H in a constant volume system. The obtained results deepen the understanding of the diffusion of H atoms in Al melts and contribute to the optimization of existing melt purification technologies.</div></div>","PeriodicalId":23559,"journal":{"name":"Vacuum","volume":null,"pages":null},"PeriodicalIF":3.8000,"publicationDate":"2024-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Vacuum","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0042207X24007292","RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
In this work, ab initio molecular dynamics (AIMD) simulations under both NVT and NPT ensembles were performed to study the influence of alloying elements of Mg, Fe, Si, Ti, Cu, Zn, F, and Cl on the H diffusion behavior in liquid aluminum melt. It is found that the diffusion coefficient of H simulated by AIMD under the NVT model is highly consistent with the reported experimental results. Specifically, the addition of Cu, Cl, Si, and Zn is inclined to increase the diffusion coefficient of H in the melt, whereas the opposite result is observed with the addition of F, Fe, and Ti. Moreover, it is proved that the H diffusion coefficients are positively correlated with the H-Al bond lengths and the coordination number of H in a constant volume system. The obtained results deepen the understanding of the diffusion of H atoms in Al melts and contribute to the optimization of existing melt purification technologies.
期刊介绍:
Vacuum is an international rapid publications journal with a focus on short communication. All papers are peer-reviewed, with the review process for short communication geared towards very fast turnaround times. The journal also published full research papers, thematic issues and selected papers from leading conferences.
A report in Vacuum should represent a major advance in an area that involves a controlled environment at pressures of one atmosphere or below.
The scope of the journal includes:
1. Vacuum; original developments in vacuum pumping and instrumentation, vacuum measurement, vacuum gas dynamics, gas-surface interactions, surface treatment for UHV applications and low outgassing, vacuum melting, sintering, and vacuum metrology. Technology and solutions for large-scale facilities (e.g., particle accelerators and fusion devices). New instrumentation ( e.g., detectors and electron microscopes).
2. Plasma science; advances in PVD, CVD, plasma-assisted CVD, ion sources, deposition processes and analysis.
3. Surface science; surface engineering, surface chemistry, surface analysis, crystal growth, ion-surface interactions and etching, nanometer-scale processing, surface modification.
4. Materials science; novel functional or structural materials. Metals, ceramics, and polymers. Experiments, simulations, and modelling for understanding structure-property relationships. Thin films and coatings. Nanostructures and ion implantation.