Abstract
Carrying out ab initio molecular-dynamics simulations with an all-electron mixed-basis approach at constant temperatures including Fermi distribution of electronic states, we found that ideal with symmetry is selectively regained from a + reaction; ideal and its isomer become unstable, respectively, at about 4500 and 1500 K; and the deformation observed in a reaction with at 1000 K is bigger in the isomer than in ideal . © 1996 The American Physical Society.
- Received 21 September 1995
DOI:https://doi.org/10.1103/PhysRevB.53.4078
©1996 American Physical Society