We point out that the predictive power of tight binding potentials is not limited to obtaining fairly accurate total energy calculations and very satisfactory structural evolutions by molecular dynamics simulations. They also allow for a nice physical picture of the links between bonding and stability in different structures, which is particularly helpful in the case of binary silicides
Miglio, L., Tavazza, F., Garbelli, A., Celino, M. (1998). Structure, bonding and stability of transition metal silicides: a real-space perspective by tight binding potentials. In TIGHT-BINDING APPROACH TO COMPUTATIONAL MATERIALS SCIENCE (pp.309-320). Warrendale, PA : Mater. Res. Soc.
Structure, bonding and stability of transition metal silicides: a real-space perspective by tight binding potentials
MIGLIO, LEONIDA;
1998
Abstract
We point out that the predictive power of tight binding potentials is not limited to obtaining fairly accurate total energy calculations and very satisfactory structural evolutions by molecular dynamics simulations. They also allow for a nice physical picture of the links between bonding and stability in different structures, which is particularly helpful in the case of binary silicides
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
