Página Inicial CNEA Laboratorio TANDAR Página Inicial TANDAR Historia del acelerador TANDAR Web interno Web mail
Inicio » Actividades I+D > Publicaciones 2013 > Ab initio calculation of mechanical and ...
artículo con referato
"Ab initio calculation of mechanical and thermal properties of U2Mo intermetallic"
S. Jaroszewicz, E.L. Losada, J.E. Garcés and H.O. Mosca
J. Nucl. Mater. 441(1-3) (2013) 119-124
We present a study of structural, elastic and thermodynamic properties of tetragonal (C11b) U2Mo by means of density-functional theory based calculations using full-potential linearized augmented plane wave method. In this approach the generalized gradient approximation were used for the exchange-correlation potential calculation. The optimized lattice parameters are in excellent agreement with the experimental data. Through the Debye-Grüneisen model the temperature and pressure dependence of equation of state, bulk modulus, thermal expansion and specific heat have been obtained and discussed in the range of pressure 0.20 GPa and the temperature 0.800 K.
Av. Gral Paz y Constituyentes, San Martín, Pcia. de Buenos Aires, Argentina
Tel: (54-11) 6772-7007 - Fax: (54-11) 6772-7121