| Issue |
EPL
Volume 88, Number 6, December 2009
|
|
|---|---|---|
| Article Number | 66001 | |
| Number of page(s) | 6 | |
| Section | Condensed Matter: Structural, Mechanical and Thermal Properties | |
| DOI | https://doi.org/10.1209/0295-5075/88/66001 | |
| Published online | 21 December 2009 | |
Expanded phase of ZrO2: An ab initio constant-pressure study
Department of Physics, University of Texas at El Paso - El Paso, TX 79968, USA and Fizik Bölümü, Ahi Evran Üniversitesi - Kırşehir, 40100, Turkey
Received:
5
October
2009
Accepted:
20
November
2009
The stability of ZrO2 in the tensile regime is studied using an ab initio constant-pressure technique. A first-order phase transformation from the baddeleyite structure to an anatase-like structure 
is predicted through the constant-pressure simulation. A transformation mechanism at the atomistic level is discussed. Furthermore this phase transformation is studied from the energy-volume calculations.
PACS: 64.70.K- – Solid-solid transitions / 64.30.Jk – Equations of state of nonmetals / 62.50.-p – High-pressure effects in solids and liquids
© EPLA, 2009
Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.
Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.
Initial download of the metrics may take a while.