Ab initio molecular dynamics study of bonding nature of liquid semiconductors under ultrahigh pressure

KAKEN

About This Project

Japan Grant Number
JP15K17722 (JGN)
Funding Program
Grants-in-Aid for Scientific Research
Funding Organization
Japan Society for the Promotion of Science

Kakenhi Information

Project/Area Number
15K17722
Research Category
Grant-in-Aid for Young Scientists (B)
Allocation Type
  • Multi-year Fund
Review Section / Research Field
  • Science and Engineering > Mathematics and Physics > Physics > Mathematical physics/Fundamental condensed matter physics
Research Institution
  • Hiroshima Institute of Technology
Project Period (FY)
2015-04-01 〜 2017-03-31
Project Status
Completed
Budget Amount*help
2,730,000 Yen (Direct Cost: 2,100,000 Yen Indirect Cost: 630,000 Yen)

Research Abstract

Using ab initio molecular dynamics simulations, microscopic properties of liquid metals and semiconductors under ultrahigh pressure conditions have been investigated. It is found that a novel structure appears in liquid sodium at pressures of more than 100 GPa. We also clarified that network structures consisting mainly of As4 units exist in liquid As at lower pressures and that the correlation between the As4 units is the origin of an intermediate-range order. When pressure increases, the network structure disappears and metallization occurs. In addition, the knowledge acquired from this study was used for investigation of transport properties of melts which are important for earth science.

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