Structure and Positron Characteristics of Basic Open Volume Defects in Zirconia

摘要：

In this contribution we report on the theoretical study of basic vacancy-like defects in cubic zirconia and yttria stabilized zirconia. In particular, we concentrate on oxygen vacancy, zirconium vacancy and oxygen vacancy - yttrium complex. Relaxed atomic configurations of studied defects are obtained by means of an ab initio pseudopotential method within the supercell approach. Positron characteristics, like positron lifetime and binding energy to defects, are calculated using self-consistent electron densities and potentials taken from ab initio calculations.

关键词： positron annihilation open volume defects zirconia

作者: O.Melikhova J.Kuriplach J.Cizek I.Prochazka G.Brauer

作者单位: Charles University in Prague,Faculty of Mathematics and Physics,Department of Low Temperature Physic Institut für Ionenstrahlphysik und Materialforschung,Forschungszentrum Dresden-Rossendorf,P.O.Box 51

会议类型: 国际会议

会议名称: 第九届国际正电子与正电子素国际会议(9th International Workshop on Positron and Positronium Chemistry)(PPC–9)

会议地点: 武汉

会议语种:英文

页码: 125-127

在线出版日期: 2008-05-11（万方平台首次上网日期，不代表论文的发表时间）