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First-Principles Calculations of Formation Pathways for Ce2Si2O7 Oxide Particles at High Temperatures.
- Source :
- Metallurgical & Materials Transactions. Part B; Jun2024, Vol. 55 Issue 3, p1277-1288, 12p
- Publication Year :
- 2024
-
Abstract
- Fine-sized oxide particles are often used to improve the mechanical properties and service life of materials. Particularly, rare earth-silicate particles have high deformability and promising applications in metallic materials and ceramic coatings. To study the formation of rare earth-silicate particles and control their physical characteristics, we apply first-principles calculations and investigate the nucleation mechanism of Ce<subscript>2</subscript>Si<subscript>2</subscript>O<subscript>7</subscript> particles at the atomic scale. The estimated thermodynamic properties of (Ce<subscript>2</subscript>Si<subscript>2</subscript>O<subscript>7</subscript>)<subscript>n</subscript> (n = 1 – 4) agree reasonably well with the experimental data, indicating that the first-principles calculation is reliable. Furthermore, the potential of a preformed nuclear phase for Ce<subscript>2</subscript>Si<subscript>2</subscript>O<subscript>7</subscript> particles is thermodynamically demonstrated. Four formation pathways of Ce<subscript>2</subscript>Si<subscript>2</subscript>O<subscript>7</subscript> particles are proposed and discussed. Based on thermodynamic principles, the most probable formation pathway is [Ce]+[Si]+[O]→(Ce<subscript>2</subscript>Si<subscript>2</subscript>O<subscript>7</subscript>)<subscript>n</subscript>→Ce<subscript>2</subscript>Si<subscript>2</subscript>O<subscript>7(s)</subscript>, and another formation pathway is considered the least likely, (SiO<subscript>2</subscript>)<subscript>n</subscript>+(Ce<subscript>2</subscript>O<subscript>3</subscript>)<subscript>n</subscript>→(Ce<subscript>2</subscript>Si<subscript>2</subscript>O<subscript>7</subscript>)<subscript>n</subscript>→Ce<subscript>2</subscript>Si<subscript>2</subscript>O<subscript>7(s)</subscript>. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 10735615
- Volume :
- 55
- Issue :
- 3
- Database :
- Complementary Index
- Journal :
- Metallurgical & Materials Transactions. Part B
- Publication Type :
- Academic Journal
- Accession number :
- 177191377
- Full Text :
- https://doi.org/10.1007/s11663-024-03021-5