Knowledge Management System Of Institute of Geochemistry,CAS
First‑principles investigations on the formation of H2O defects in lizardite with influence on the elastic property | |
Shichuan Sun;Yu He | |
2019 | |
发表期刊 | Physics and Chemistry of Minerals |
卷号 | 46页码:935–946 |
摘要 | Dehydration of hydrous minerals is the key for understanding the partial melting and earthquakes taking place at subduction zones. It has been reported that a large amount of H2O defects (HD) can be formed during the dehydration process. However, the HD efects on the properties of hydrous minerals have never been considered previously. In this work, density functional theory (DFT) calculations were carried out to study the formation enthalpies of HD in lizardite. The calculated formation enthalpies of lizardite with 0.8125 wt% HD are below 0.5 eV at pressures from 0 to 7 GPa, which are low enough for the formation of HD, especially at high temperature. The presence of HD exerts signifcant infuence on the elastic property of lizardite, resulting in lower seismic velocities and obviously higher seismic velocity anisotropy. We also calculated the migration barrier energy of H+, Mg2+, and Si4+ in lizardite. H+ migration barrier energy is 1.16 eV (vertical with ‹001› direction) and 3.40 eV (along ‹001› direction) at the pressure of 3 GPa, while Mg and Si present much higher values of more than 5 and 9 eV, respectively. Further simulations of frst-principles molecular dynamics (FPMD) on lizardite with and without HD indicate that the crystal structure of HD-bearing lizardite is thermodynamically stable, and proton conduction is not obvious in lizardite and HD-bearing lizardite at temperatures below 900 K and pressures below 2 GPa. |
关键词 | Lizardite h2o Defects elastic Property seismic Anomalies |
收录类别 | SCI |
语种 | 英语 |
文献类型 | 期刊论文 |
条目标识符 | http://ir.gyig.ac.cn/handle/42920512-1/10476 |
专题 | 地球内部物质高温高压实验室 |
作者单位 | 1.Key Laboratory of High-Temperature and High-Pressure Study of the Earth’s Interior, Institute of Geochemistry, Chinese Academy of Sciences, Guiyang 550081, Guizhou, China 2.University of Chinese Academy of Sciences, Beijing 100049, China 3.Center for High Pressure Science and Technology Advanced Research, Shanghai 201203, China |
推荐引用方式 GB/T 7714 | Shichuan Sun;Yu He. First‑principles investigations on the formation of H2O defects in lizardite with influence on the elastic property[J]. Physics and Chemistry of Minerals,2019,46:935–946. |
APA | Shichuan Sun;Yu He.(2019).First‑principles investigations on the formation of H2O defects in lizardite with influence on the elastic property.Physics and Chemistry of Minerals,46,935–946. |
MLA | Shichuan Sun;Yu He."First‑principles investigations on the formation of H2O defects in lizardite with influence on the elastic property".Physics and Chemistry of Minerals 46(2019):935–946. |
条目包含的文件 | ||||||
文件名称/大小 | 文献类型 | 版本类型 | 开放类型 | 使用许可 | ||
First-principles inv(5051KB) | 期刊论文 | 作者接受稿 | 开放获取 | CC BY-NC-SA | 浏览 请求全文 |
个性服务 |
推荐该条目 |
保存到收藏夹 |
查看访问统计 |
导出为Endnote文件 |
谷歌学术 |
谷歌学术中相似的文章 |
[Shichuan Sun;Yu He]的文章 |
百度学术 |
百度学术中相似的文章 |
[Shichuan Sun;Yu He]的文章 |
必应学术 |
必应学术中相似的文章 |
[Shichuan Sun;Yu He]的文章 |
相关权益政策 |
暂无数据 |
收藏/分享 |
除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。
修改评论