2024-03-28T20:49:03Zhttps://uvadoc.uva.es/oai/requestoai:uvadoc.uva.es:10324/25202021-07-06T08:33:31Zcom_10324_1159com_10324_931com_10324_894col_10324_1310
Dynamical properties of liquid Al near melting: An orbital-free molecular dynamics study
González Fernández, David José
González Tesedo, Luis Enrique
López Rodríguez, José Manuel
Stott, Malcolm J.
Dinámica molecular
The static and dynamic structure of liquid Al is studied using the orbital free ab initio molecular dynamics
method. Two thermodynamic states along the coexistence line are considered, namely T=943 and 1323 K, for
which x-ray and neutron scattering data are available. A kinetic-energy functional which fulfills a number of
physically relevant conditions is employed, along with a local first-principles pseudopotential. In addition to a
comparison with experiment, we also compare our ab initio results with those obtained from conventional
molecular-dynamics simulations using effective interionic pair potentials derived from second-order pseudopotential
perturbation theory.
2013-03-19T11:58:52Z
2013-03-19T11:58:52Z
2013-03-19T11:58:52Z
2002
info:eu-repo/semantics/article
Physical Review B, v. 65, n. 18, (2002) p. 1-13
http://uvadoc.uva.es/handle/10324/2520
10.1103/PhysRevB.65.184201
1
18
13
Physical Review B
65
eng
http://link.aps.org/doi/10.1103/PhysRevB.65.184201
info:eu-repo/semantics/restrictedAccess
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