RT info:eu-repo/semantics/article
T1 Dynamical properties of liquid Al near melting: An orbital-free molecular dynamics study
A1 González Fernández, David José
A1 González Tesedo, Luis Enrique
A1 López Rodríguez, José Manuel
A1 Stott, Malcolm J.
K1 Dinámica molecular
AB The static and dynamic structure of liquid Al is studied using the orbital free ab initio molecular dynamicsmethod. Two thermodynamic states along the coexistence line are considered, namely T=943 and 1323 K, forwhich x-ray and neutron scattering data are available. A kinetic-energy functional which fulfills a number ofphysically relevant conditions is employed, along with a local first-principles pseudopotential. In addition to acomparison with experiment, we also compare our ab initio results with those obtained from conventionalmolecular-dynamics simulations using effective interionic pair potentials derived from second-order pseudopotentialperturbation theory.
PB The American Physical Society
YR 2002
FD 2002
LK http://uvadoc.uva.es/handle/10324/2520
UL http://uvadoc.uva.es/handle/10324/2520
LA eng
NO Physical Review B, v. 65, n. 18, (2002) p. 1-13
NO Producción Científica
DS UVaDOC
RD 24-nov-2024