First-principles prediction of fast migration channels of potassium ions in KAlSi3O8 hollandite: Implications for high conductivity anomalies in subduction zones

	First-principles prediction of fast migration channels of potassium ions in KAlSi3O8 hollandite: Implications for high conductivity anomalies in subduction zones
	Yu He; Yang Sun; Xia Lu; Jian GaoHong Li; Heping Li
	2016
发表期刊	Geophysical Research Letters
卷号	43 期号:12 页码:6228-6233
摘要	Materials sharing the hollandite structure were widely reported as fast ionic conductors. However, the ionic conductivity of KAlSi3O8 hollandite (K-hollandite), which can be formed during the subduction process, has not been investigated so far. Here first-principles calculations are used to investigate the potassium ion (K+) transport properties in K-hollandite. The calculated K+ migration barrier energy is 0.44 eV at a pressure of 10 GPa, an energy quite small to block the K+ migration in K-hollandite channels. The calculated ionic conductivity of K-hollandite is highly anisotropic and depends on its concentration of K+ vacancies. About 6% K+ vacancies in K-hollandite can lead to a higher conductivity compared to the conductivity of hydrated wadsleyite and ringwoodite in the mantle. K+ vacancies being commonly found in many K-hollandite samples with maximum vacancies over 30%, the formation of K-hollandite during subduction of continental or alkali-rich oceanic crust can contribute to the high conductivity anomalies observed in subduction zones.
学科领域	地球深部物质与流体作用地球化学
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/352002/6521
专题	地球内部物质高温高压实验室_地球内部物质高温高压实验室_期刊论文
推荐引用方式 GB/T 7714	Yu He,Yang Sun,Xia Lu,et al. First-principles prediction of fast migration channels of potassium ions in KAlSi3O8 hollandite: Implications for high conductivity anomalies in subduction zones[J]. Geophysical Research Letters,2016,43(12):6228-6233.
APA	Yu He,Yang Sun,Xia Lu,Jian GaoHong Li,&Heping Li.(2016).First-principles prediction of fast migration channels of potassium ions in KAlSi3O8 hollandite: Implications for high conductivity anomalies in subduction zones.Geophysical Research Letters,43(12),6228-6233.
MLA	Yu He,et al."First-principles prediction of fast migration channels of potassium ions in KAlSi3O8 hollandite: Implications for high conductivity anomalies in subduction zones".Geophysical Research Letters 43.12(2016):6228-6233.

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 pre（844KB）			开放获取	使用许可	浏览请求全文