Molecular dynamics analysis of elastic properties and new phase formation during amorphous ices transformations

Scientific Reports. 2022. Vol. 12. No. 1. Article 13325.

Garkul A., Stegailov V.

Unlike conventional first-order phase transitions, the kinetics of amorphous-amorphous transitions has been much less studied. The ultrasonic experiments on the transformations between low-density and high-density amorphous ice induced by pressure or heating provided the pressure and temperature dependencies of elastic moduli. In this article, we make an attempt to build a microscopic picture of these experimentally studied transformations using the molecular dynamics method with the TIP4P/Ice water model. We study carefully the dependence of the results of elastic constants calculations on the deformation rates. The system size effects are considered as well. The comparison with the experimental data enriches our understanding of the transitions observed. Our modeling gives new information about the formation mechanisms of new phase clusters during the transition between low-density and high-density amorphous ices. We analyse the applicability of the term “nucleation” for these processes.

Keywords: молекулярная динамика, phase transitions, свойства материалов, фазовые переходы, material properties, nucleation, нуклеация, molecular dynamics, amorphous ices, аморфные льды

Publication based on the results of: Supercomputer technologies, theory and atomistic multiscale modeling in materials physics and life sciences (2022)