Abstract
We investigate by means of first principles variable cell shape molecular dynamics (FP-VCS-MD) the pressure induced A7 to simple cubic (sc) phase transformation in As. The major experimental facts associated with this phase change and with the individual phases are very well reproduced, including the weakly first order character of the transformation. We also report a visual animation of the atomic motion and charge density evolution during the structural change caused by: (a) a sudden compression of the A7 phase to 30 GPa, and (b) a stepwise compression up to 30 GPa at T = 300 K. The goal of this animation was to shed light into the nature of the trajectories generated by the fictitious VCS-MD.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 219-227 |
| Number of pages | 9 |
| Journal | Computational Materials Science |
| Volume | 8 |
| Issue number | 3 |
| DOIs | |
| State | Published - Jul 1997 |
Bibliographical note
Funding Information:This research was supported by the Minnesota SupercomputerI nstitute, the National Science Foundation (award EAR-9628199 (RMW)), CNPQ from Brazil (CRSS) and in part by the Division of Materials Science, U.S. Departmento f Energy, under contract DE-AC02-76CHOOOI 6 (RMW).