INVESTIGADORES
JUAN Alfredo
congresos y reuniones científicas
Título:
A Theoretical study of hydrogen accumulation on tetrahedral sites in Laves Phases
Autor/es:
S.B. GESARI, M.E. PRONSATO, A. VISINTIN, ALFREDO JUAN
Lugar:
La Plata
Reunión:
Workshop; III Workshop on Novel Methods for Electronic Structure Calculations; 2009
Institución organizadora:
Univ. Nac. de La Plata
Resumen:
Laves phases are very interesting systems due to its potential applications as hydrogen storage materials. In this work we perform a theoretical study to determine the location of hydrogen atoms at the interstitial sites. We used the Vienna Ab-initio Simulation Package (VASP) with plane waves as basis functions and a periodic supercell.
