[S-CG49] 固体地球科学と材料科学の融合が切り拓く新展開

[SCG49-P02] 分子動力学法によるケイ酸カルシウム水和物(トバモライト)の引張・圧縮シミュレーション

*金舛 育実¹、大村 訓史¹ (1.広島工業大学)

キーワード：分子動力学法、トバモライト、微視的破壊メカニズム、ケイ酸カルシウム水和物

Hydrous minerals (Hydrated minerals) are attracting attention in order to elucidate the inner structure of the earth and the mechanism of earthquake generation. These minerals are also important for civil engineering materials. It is known that tobermorite, a hydrated mineral, is structurally similar to calcium silicate hydrate (C-S-H) [1], which determines the strength of cement-based materials in civil engineering. Therefore, attempts have been done on investigation the relationship between the crystal structure of tobermorite and cement durability using X-ray diffraction experiments [2]. For dynamical properties of tobermorites, the fracture mechanisms of have been partially investigated by molecular dynamics simulations, but the conditions for the simulations are limited. Under these circumstances, in this study, we have investigated the tensile and compressive behavior of 11Å tobermorite using molecular dynamics simulations. To investigate in detail the mechanical response under uniaxial tension or compression, we have investigated the microscopic fracture mechanisms, including the directional dependence of the stress-strain relationship, temperature dependence, and effects of defects.

[1]Harry F. W. Taylor, J. Am. Ceram. Soc., 69 464 (1986)
[2]Marie D. Jackson, et al., J. Am. Ceram. Soc., 96 2598 (2013)