Structural transformations in sodium silicate liquids under pressure: A molecular dynamics study

Fumiya Noritake, Katsuyuki Kawamura


13 被引用数 (Scopus)


We present the results of force-field molecular dynamics simulations of the static and dynamic properties of sodium silicate liquids. We studied the relationship between the structure and properties with varying SiO2 content and pressure. We found that the silicate liquids have at least three types of characteristic structures before the coordination number of Si changes with increasing pressure; these structures are, ionic, network, and coesitic structured liquids. In the ionic liquid like structure, simple diffusion of large silicate anions is dominant in the liquid and their motion is impeded by compression. In contrast, in the network liquid, a small portion of the network of corner-shared SiO4 tetrahedra diffuses via bond exchange and flow globally. Bond exchange is activated by pressure in the entangled network liquid because of distortion of the corner-shared SiO4 tetrahedra network and the tetrahedra themselves. The SiO2 rich liquids soften as a result from of these distortions. The derivative of bulk moduli of the sodium silicate liquids increases significantly at a certain pressure because of changes in densification mechanism. The changes in those densification mechanisms are coherent with the changes in pressure dependence of transport coefficient.

ジャーナルJournal of Non-Crystalline Solids
出版ステータスPublished - 9月 1 2016

ASJC Scopus subject areas

  • 電子材料、光学材料、および磁性材料
  • セラミックおよび複合材料
  • 凝縮系物理学
  • 材料化学


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