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The thermodynamic stability of three near-degenerate phases of platinum dioxide
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http://hdl.handle.net/1860/1822
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| Title: | The thermodynamic stability of three near-degenerate phases of platinum dioxide |
| Authors: | Zhuo, Shuping
Sohlberg, Karl |
| Issue Date: | 2005 |
| Publisher: | Material Research Society |
| Citation: | 2004 Fall Proceedings, 848, p. FF7.8.1 - FF7.8.6. |
| Abstract: | The thermodynamic stability of the three nearly energy degenerate crystal structures of PtO2 is studied here with first-principles-based calculations of their free energies. For P = 0 the α-(CdI2) structure is the thermodynamically stable phase at low temperature, while the β-(CaCl2) structure is stable at high pressure. The β'- (rutile) structure represents an unstable fixed point on the potential energy surface, or is possibly just barely bound. These results reconcile seemingly contradictory findings and answer longstanding questions about PtO2. |
| URI: | http://hdl.handle.net/1860/1822 |
| Appears in Collections: | Faculty Research and Publications (Chemistry)
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