Molecular dynamics simulation study of the effect of Ce4+ incorporation at Zr site on the threshold displacement energy in Y4Zr3O12 material

IF 16.4 1区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Accounts of Chemical Research Pub Date : 2024-02-26 DOI:10.1080/00223131.2024.2320792

Mohammed Ado, Qingyu Wang, Shehu Adam Ibrahim, Simon Ochieng Adede, Yushou Song, Ibrahim Alfasatleh

引用次数: 0

Abstract

This study utilizes classical molecular dynamics (MD) simulations to examine the structure and the impact of cerium (Ce4+) incorporation, serving as a surrogate for plutonium (Pu), at the zirconium...

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在 Zr 位点掺入 Ce4+ 对 Y4Zr3O12 材料阈值位移能影响的分子动力学模拟研究

本研究利用经典的分子动力学（MD）模拟，研究了锆(Zirconium)中作为钚(Pu)替代物的铈(Ce4+)的结构和掺入铈(Ce4+)的影响。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Accounts of Chemical Research 化学-化学综合

CiteScore

31.40

自引率

1.10%

发文量

312

审稿时长

2 months

期刊介绍： Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance. Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.