*Masaaki Misawa1, Tsuyoshi Endo1, Kenji Tsuruta1, Fuyuki Shimojo2
(1.Okayama University, 2.Kumamoto University)
Keywords:Molecular dynamics simulation, Structural transformation, Silica and silicate materials
Materials simulations based on classical, first-principles, and machine-learning molecular dynamics methods are considered as a powerful tool for investigating the microscopic atomistic mechanisms of the structural transformation of solid materials, and are applied in a wide range of fields. In the presentation, we will show our several molecular dynamics studies on the plastic deformation behaviors of silica and silicate materials under tensile strain [1], high-pressure [2], shock compression [3], and shear strain and will discuss application of those methodologies to Earth science.
References:
[1] M. Misawa et al., Sci. Adv. 3, e1602339 (2017).
[2] M. Misawa and F. Shimojo, Phys. Status Solidi B-Basic Solid State Phys. 257, 2000173 (2020).
[3] M. Misawa et al., J. Phys. Chem. Lett. 11 4536-4541 (2020).