Asian Journal of Applied Chemistry Research

Structural, Dynamical, and Electrical Properties of Liquid MgSiO3 under Compression: A Molecular Dynamics Study

Pham Huu Kien

Thai Nguyen University of Education, 20 Luong Ngoc Quyen, Thai Nguyen, Vietnam.

Le Nguyen Hong Van

Thai Nguyen University of Education, 20 Luong Ngoc Quyen, Thai Nguyen, Vietnam.

Xin Thi Tuyet

Thai Nguyen University of Education, 20 Luong Ngoc Quyen, Thai Nguyen, Vietnam.

Nguyen Ngoc Anh

Thai Nguyen University of Education, 20 Luong Ngoc Quyen, Thai Nguyen, Vietnam.

Giap Thi Thuy Trang *

Thai Nguyen University of Education, 20 Luong Ngoc Quyen, Thai Nguyen, Vietnam.

*Author to whom correspondence should be addressed.

---

Abstract

In this paper, the structural and electrical properties in MgSiO₃ liquid are investigated by means of molecular dynamics simulation at 3200 K, in the range 0÷30 GPa. The simulation indicates that the structure of MgSiO₃ liquid contains MgO_y units (y = 3÷9). They have a tendency to forming clusters lead to the structural heterogeneity, which strongly depend on pressure. When pressure increases initial self-diffusion of Si and Mg slightly increase then decrease, while with Oxy atoms, self-diffusion decreases with pressure. In addition, it can be seen that self-diffusion of Mg is significantly larger than self-diffusion of Si and O, while self-diffusion of Si and O is similarly in range pressure 0÷30 GPa. Moreover, the mean electrical coefficient of all atoms strongly decreases under compression. MgSiO₃ is a versatile inorganic compound with wide-ranging applications and is considered to be abundant material of Earth’s upper mantle. Therefore, a detailed understanding of silicate melts is essential both for the development of novel materials and for understanding the evolution of our planet.

Keywords: MgSiO3 liquid, structural properties, electrical properties, dynamics, self-diffusion

---

---