| Autor: |
Smirnova DE; Joint Institute for High Temperatures, Russian Academy of Sciences, Moscow 125412, Russia. d.e.smirnov@gmail.com, Starikov SV, Stegailov VV |
| Jazyk: |
angličtina |
| Zdroj: |
Journal of physics. Condensed matter : an Institute of Physics journal [J Phys Condens Matter] 2012 Jan 11; Vol. 24 (1), pp. 015702. Date of Electronic Publication: 2011 Dec 02. |
| DOI: |
10.1088/0953-8984/24/1/015702 |
| Abstrakt: |
Using the force-matching method we develop an interatomic potential that allows us to study the structure and properties of α-U, γ-U and liquid uranium. The potential is fitted to the forces, energies and stresses obtained from ab initio calculations. The model gives a good comparison with the experimental and ab initio data for the lattice constants of α-U and γ-U, the elastic constants, the room-temperature isotherm, the normal density isochore, the bond-angle distribution functions and the vacancy formation energies. The calculated melting line of uranium at pressures up to 80 GPa and the temperature of the α-γ transition at 3 GPa agree well with the experimental phase diagram of uranium. |
| Databáze: |
MEDLINE |
| Externí odkaz: |
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