Ultrahigh pressure phase stability of AlB2-type and CaC2-type structures with respect to Fe2P-type and Ni2In-type structures of zirconia
Yahya Al-Khatatbeh,
Khaldoun Tarawneh
Abstract:Using density-functional theory, we have performed first-principles calculations to test the phase stability of the hexagonal AlB2-type and tetragonal CaC2-type phases at ultrahigh pressures with respect to the experimentally observed hexagonal Fe2P-type phase and the recently predicted (as post-Fe2P) hexagonal Ni2In-type phase of ZrO2. The phase relations among the four phases have been thoroughly investigated to better understand the high-pressure behavior of ZrO2, especially the upper part of the pressure p… Show more
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