Role of Antisite Disorder on Preamorphization Swelling in Titanate Pyrochlores
Role of Antisite Disorder on Preamorphization Swelling in Titanate Pyrochlores
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反位无序对钛酸盐烧绿石预非晶化膨胀的作用
DOI：
10.1103/physrevlett.108.195504
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发表时间：
2012-05-08
影响因子：
8.6
通讯作者：
Sickafus, K. E.
中科院分区：
文献类型：
--
作者：
Li, Y. H.;Uberuaga, B. P.;Sickafus, K. E.
离子辐照实验和原子模拟被用来证明复合氧化物 Lu2Ti2O7 中辐照引起的晶格膨胀最初是由于阳离子反位缺陷的形成所致。 X 射线衍射表明，阳离子反位点形成与晶格膨胀直接相关，并表明每个反位点对的体积约为 12 埃(3)。第一原理计算表明，晶格膨胀最好用阳离子反位缺陷来解释。温度加速动力学模拟表明，阳离子弗兰克尔缺陷是亚稳态的，并且会衰变形成反位缺陷。
Ion irradiation experiments and atomistic simulations were used to demonstrate that irradiation-induced lattice swelling in a complex oxide, Lu2Ti2O7, is due initially to the formation of cation antisite defects. X-ray diffraction revealed that cation antisite formation correlates directly with lattice swelling and indicates that the volume per antisite pair is approximately 12 angstrom(3). First principles calculations revealed that lattice swelling is best explained by cation antisite defects. Temperature accelerated dynamics simulations indicate that cation Frenkel defects are metastable and decay to form antisite defects.