Open AccessPressure stability and low compressibility of intercalated cagelike materials: The case of silicon clathrates
Author(s) -
A. San Miguel,
P. Méli,
Damien Connétable,
X. Blase,
Florent Tournus,
E. Reny,
S. Yamanaka,
J. P. Itié
Publication year - 2002
Publication title -
physical review. b, condensed matter
Language(s) - English
Resource type - Journals
eISSN - 1095-3795
pISSN - 0163-1829
DOI - 10.1103/physrevb.65.054109
Subject(s) - clathrate hydrate , silicon , diamond , compressibility , intercalation (chemistry) , ab initio , materials science , diamond cubic , doping , crystallography , diffraction , stability (learning theory) , chemical physics , chemistry , thermodynamics , inorganic chemistry , composite material , physics , optoelectronics , organic chemistry , optics , hydrate , machine learning , computer science
We study the behavior under pressure (up to 35 GPa) of intercalated silicon clathrates, combining x-ray diffraction experiments and ab initio calculations. We show that endohedral doping does not introduce a strong modification of the compressibility of the empty clathrate network and that in particular cases can raise it to values equivalent to the one of the silicon diamond phase. Intercalation can also prevent the collapse of the cage structure up to pressures at least 3 times higher than in the empty clathrate. Further we find that the stability of all studied silicon clathrate networks as well as stressed silicon diamond is limited to average Si-Si interatomic distances higher than 2.30 Angstrom
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