Ab initio interionic potentials for UN by multiple lattice inversion

• Published in: Journal of nuclear materials Vol. 404; no. 1; pp. 6 - 8
• Main Authors: Chen, P.H., Wang, X.L., Lai, X.C., Li, G., Ao, B.Y., Long, Y.
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 01-09-2010; Elsevier
• Subjects: Applied sciences; Controled nuclear fusion plants; Energy; Energy. Thermal use of fuels; Exact sciences and technology; Fission nuclear power plants; Fuels; Installations for energy generation and conversion: thermal and electrical energy; Nuclear fuels; Molecular dynamics; Thermal expansion; Nuclear reactor
• ISSN: 0022-3115; 1873-4820
• DOI: 10.1016/j.jnucmat.2010.06.017

Based on the Chen–Möbius lattice inversion and a series of pseudopotential total-energy curves, interionic pair potentials for UN were derived. By means of molecular dynamic (MD), we have examined this interionic potentials. Comparing with the experimental data, the thermal expansion coefficient and the compressibility were well reproduced by this potentials.