A classical interatomic potential for iron/iron-fluoride systems is developed in the framework of the charge optimized many-body (COMB) potential. This interatomic potential takes into consideration the effects of charge transfer and many-body interactions depending on the chemical environment. The potential is fitted to a training set composed of both experimental and ab initio results of the cohesive energies of several Fe and FeF 2 crystal phases, the two fluorine molecules F 2 and the F 2 −1 dissociation energy curve, the Fe and FeF 2 lattice parameters of the ground state crystalline phase, and the elastic constants of the bodymore »
Note: When clicking on a Digital Object Identifier (DOI) number, you will be taken to an external site maintained by the publisher.
Some full text articles may not yet be available without a charge during the embargo (administrative interval).
What is a DOI Number?
Some links on this page may take you to non-federal websites. Their policies may differ from this site.
-
-
Geometrical and vibrational characterization of magnesium hydroxide was performed using density functional theory. Four possible crystal symmetries were explored: P 3̄ (No. 147, point group −3), C 2/ m (No. 12, point group 2), P 3 m 1 (No. 156, point group 3 m ) and P 3̄ m 1 (No. 164, point group −3 m ) which are the currently accepted geometries found in the literature. While a lot of work has been performed on Mg(OH) 2 , in particular for the P 3̄ m 1 phase, there is still a debate on the observed ground state crystal structuremore »
