https://doi.org/10.1140/epjb/s10051-022-00313-0
Regular Article - Solid State and Materials
Topological structural analysis and dynamical properties in MgSiO3 liquid under compression
1
Institute of Theoretical and Applied Research, Duy Tan University, 100000, Hanoi, Vietnam
2
Faculty of Natural Sciences, Duy Tan University, Hanoi, Vietnam
3
Hanoi School of Business and Management, Vietnam National University, 100000, Hanoi, Vietnam
4
Thai Nguyen University of Education, Thai Nguyen, Vietnam
5
Ho Chi Minh City University of Education, Ho Chi Minh City, Vietnam
6
Department of Computational Physics, Hanoi University of Science and Technology, 100000, Hanoi, Vietnam
7
University of Engineering and Technology, Vietnam National University, 100000, Hanoi, Vietnam
Received:
21
January
2022
Accepted:
7
March
2022
Published online:
2
April
2022
In this paper, we report the changes in structural and dynamical properties of a MgSiO3 liquid under compression via molecular dynamics simulation. The short-range order is analyzed through the bond angles and bond lengths of the structural units, and the mean coordination number of both Si and Mg metals is found to increase with pressure. Intermediate-range order, characterized by the number of OTy links and of corner-, edge- and face-sharing bonds between two neighboring units, suggests the formation of Si–O- and Mg–O-rich regions in the magnesium silicate liquid. The self-diffusion and viscosity coefficients are then calculated to characterize the system dynamics and are found to be in good agreement with previous experiments and simulations. Most importantly, our result suggests a relationship between structural and dynamic heterogeneity of liquid magnesium silicates, particularly at high pressure.
© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2022
