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Development of uranium nitride crystals mathematical model for molecular dynamics simulation.
- Source :
- AIP Conference Proceedings; 2020, Vol. 2316 Issue 1, p1-6, 6p
- Publication Year :
- 2020
-
Abstract
- A simple mathematical model of UN, U<subscript>2</subscript>N<subscript>3</subscript>, and UN<subscript>2</subscript> crystals is used for reconstructing the pair potentials of interaction of the nearest neighbors and subsequent molecular dynamics simulation. The corresponding parameters of the U−N potential in U<subscript>2</subscript>N<subscript>3</subscript> and UN<subscript>2</subscript> crystals are obtained from the experimental values of the lattice constant and the bulk moduli of UN, U<subscript>2</subscript>N<subscript>3</subscript>, UN<subscript>2</subscript> at room temperature. The linear expansion coefficients of U<subscript>2</subscript>N<subscript>3</subscript> and UN<subscript>2</subscript> crystals, as well as the U<subscript>2</subscript>N<subscript>3</subscript> bulk modulus are estimated within the harmonic approximation. The dependences of the U<subscript>2</subscript>N<subscript>3</subscript> and UN<subscript>2</subscript> lattice constants on temperature are calculated by the molecular dynamics method. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 0094243X
- Volume :
- 2316
- Issue :
- 1
- Database :
- Complementary Index
- Journal :
- AIP Conference Proceedings
- Publication Type :
- Conference
- Accession number :
- 147606568
- Full Text :
- https://doi.org/10.1063/5.0032828