Impact of high temperature and pressure on the structure and phase transition of Mg2SiO4 oxide via molecular dynamics simulation
Year: 2025
Type: article
Abstract: This article investigates the effects of high temperature and high pressure (P) on the structure and phase transition process of Mg 2 SiO 4 oxide using molecular dynamics simulations with Oganov's pair interaction potential. The study reveals that as the temperature increases from 300 K to 6000 K, Mg 2 SiO 4 transitions from an amorphous state to a liquid state. This transition is accompanied by an increase in lengths of the links (Mg-Mg, Mg-Si, Mg-O, Si-Si, Si-O, O-O) and changes in the numbers of structural units (SiO 4 , SiO 5 , SiO 6 , MgO 3 , MgO 4 , MgO 5 , MgO 6 ). While the total system size and total energy of systems increase, the bond angles of Si-O-Si and Mg-O-Mg remain relatively stable under 0 GPa. The phase transition temperature (T m ) of Mg 2 SiO 4 is determined to be 2168 K. Furthermore, varying P from 0 to 200 GPa at temperatures of 300, 1000, 2000, 4000, and 6000 K reveals a relationship between temperature and pressure. At 300 K, the system can withstand a maximum pressure of 200 GPa, while at 6000 K, the minimum pressure is 0 GPa. These findings provide valuable insights for future experimental research and contribute to the development of high-performance materials for applications in the communications industry. • The Oganov pair interaction force field effectively models the structural and thermodynamic properties of Mg 2 SiO 4 under varying temperature and pressure. • Temperature increase from 300 K to 6000 K induces structural changes, expansion of the material, and a phase transition at T g = 2168 K. • Pressure increase at different temperatures reduces system size and total energy, • Higher pressures lead to the formation of high-coordination Mg-O units (MgO 7 – MgO 10 ), • The observed trends suggest lower compressibility of Mg 2 SiO 4 at high temperatures,
Source: Physica B Condensed Matter
Authors: Dung Nguyen Trong, Tuan Tran Quoc, Ştefan Ţălu
Language: English
Subfield: Geophysics
Field: Earth and Planetary Sciences
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $3,250
OpenAlex ID: W4414154648