Molecular dynamics simulations of dislocation core structure in α-quartz

Ikuchi Funahashi; Kobayashi Ryo; Satoshi Ohmura; Kenji Kawai

Presentation information

[J] Oral

S (Solid Earth Sciences ) » S-CG Complex & General

[S-CG58] Innovation through the Integration of Solid Earth Science and Materials Science

Thu. May 29, 2025 1:45 PM - 3:15 PM 201B (International Conference Hall, Makuhari Messe)

convener:Kenji Kawai(Department of Earth and Planetary Science, School of Science, University of Tokyo), Satoshi Ohmura(Hiroshima Institute of Technology), Jun Tsuchiya(Department of Earth and Space Science, The University of Osaka), Noriyoshi Tsujino(Japan Synchrotron Radiation Research Institute), Chairperson:Satoshi Ohmura(Hiroshima Institute of Technology), Jun Tsuchiya(Geodynamics Research Center, Ehime University), Noriyoshi Tsujino(Japan Synchrotron Radiation Research Institute), Kenji Kawai(Department of Earth and Planetary Science, School of Science, University of Tokyo)

2:25 PM - 2:40 PM

[SCG58-03] Molecular dynamics simulations of dislocation core structure in α-quartz

*Ikuchi Funahashi¹, Kobayashi Ryo², Satoshi Ohmura³, Kenji Kawai¹ (1.University of Tokyo, 2.Nagoya Institute of Technology, 3.Hiroshima Institute of Technology)

Keywords:α-quartz, dislocation, molecular dynamics simulation

α-quartz is abundant in the earth's crust and important as a practical material. Its resistance to plastic deformation is dramatically reduced in the presence of water. However, the role of water in plastic deformation is unknown. As a first step to address this issue using molecular dynamics simulations, we estimated the dislocation core structure and energy under dry conditions. Our results constrain stable dislocation patterns from possible candidates. We will discuss implications for the process of plastic deformation of quartz.