Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
100 (1994), S. 4710-4711
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
Calculations are reported of the pressure-induced phase transition in MgF2 based on free-energy lattice simulations and ab initio Hartree–Fock calculations. In the athermal limit the predicted transition pressures are 26 and 24 GPa respectively, of which the former is increased to ∼30–40 GPa at 296 K. These compare with an experimental estimate of ∼30 GPa.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.466259
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