Volume 88, Number 6, December 2009
|Number of page(s)||6|
|Section||Condensed Matter: Structural, Mechanical and Thermal Properties|
|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
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
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