A molecular dynamics study concerning the effect of high-temperature and high-pressure on the structure and phase transition of Fe<sub>2</sub>O<sub>3</sub> material

Dung Nguyen Trong; Van Cao Long; Phu Nguyen Dang; Ştefan Ţălu; Dung Nguyen Trong; Van Cao Long; Phu Nguyen Dang; Ştefan Ţălu

doi:10.3934/matersci.2022024

AIMS Materials Science

2022, Volume 9, Issue 3: 406-429. doi: 10.3934/matersci.2022024

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A molecular dynamics study concerning the effect of high-temperature and high-pressure on the structure and phase transition of Fe₂O₃ material

1.
Institute of Physics, University of Zielona Góra, Zielona Góra, Poland
2.
Faculty of Physics, Hanoi National University of Education, Hanoi, Vietnam
3.
Faculty of Electronics and Telecommunications, VNU-University of Engineering and Technology Hanoi, Vietnam
4.
The Directorate of Research, Development and Innovation Management (DMCDI), Technical University of Cluj-Napoca, Cluj County, Romania

Received: 21 January 2022 Revised: 16 April 2022 Accepted: 05 May 2022 Published: 31 May 2022

This paper uses Molecular Dynamics (MD) method to study the influence of high temperature (T) and high pressure (P) on the structure and phase transition of Fe₂O₃ materials. The results show that, when increasing the temperature from T = 300 K to T = 7000 K, P = 0.0 GPa, the size (1) of the Fe₂O₃ materials increases, the energy (E) increases, the length link (r) decreased, the number of structural units FeO₄, FeO₅ increased, and FeO₆ decreased. Similarly, as the pressure (P) is increased, from P = 0 GPa to P = 360 GPa at temperatures T, l decreases, E increases, r decreases, FeO₄ decreases and disappears, FeO₅ decreases, and FeO₆ increases at high P with P ≥ 150 GPa, FeO₅ disappeared at P ≥ 250 GPa and only FeO₆ appeared at T = 2300, 7000 K. In addition, when increasing T, P, the bond angle of Fe–O–Fe, O–Fe–O decreases, E increases, r decreases, l increases when T increases and l decreases when P increases, leading to the number of structural units FeO₄, FeO₅ increasing and FeO₆ decreasing when T increases and vice versa when P increases. In addition, the phase transition temperature (T_m), T_m = 2300 K was determined. All the obtained results will be the basis for future experimental studies of amorphous Fe₂O₃ materials.
- Fe₂O₃ materials,
- high temperature,
- high pressure,
- structure,
- molecular dynamics,
- simulation
Citation: Dung Nguyen Trong, Van Cao Long, Phu Nguyen Dang, Ştefan Ţălu. A molecular dynamics study concerning the effect of high-temperature and high-pressure on the structure and phase transition of Fe2O3 material[J]. AIMS Materials Science, 2022, 9(3): 406-429. doi: 10.3934/matersci.2022024

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Abstract

This paper uses Molecular Dynamics (MD) method to study the influence of high temperature (T) and high pressure (P) on the structure and phase transition of Fe₂O₃ materials. The results show that, when increasing the temperature from T = 300 K to T = 7000 K, P = 0.0 GPa, the size (1) of the Fe₂O₃ materials increases, the energy (E) increases, the length link (r) decreased, the number of structural units FeO₄, FeO₅ increased, and FeO₆ decreased. Similarly, as the pressure (P) is increased, from P = 0 GPa to P = 360 GPa at temperatures T, l decreases, E increases, r decreases, FeO₄ decreases and disappears, FeO₅ decreases, and FeO₆ increases at high P with P ≥ 150 GPa, FeO₅ disappeared at P ≥ 250 GPa and only FeO₆ appeared at T = 2300, 7000 K. In addition, when increasing T, P, the bond angle of Fe–O–Fe, O–Fe–O decreases, E increases, r decreases, l increases when T increases and l decreases when P increases, leading to the number of structural units FeO₄, FeO₅ increasing and FeO₆ decreasing when T increases and vice versa when P increases. In addition, the phase transition temperature (T_m), T_m = 2300 K was determined. All the obtained results will be the basis for future experimental studies of amorphous Fe₂O₃ materials.

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