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Ion beam irradiation of ABO4 compounds with the fergusonite, monazite, scheelite, and zircon structures
Journal of the American Ceramic Society ( IF 3.9 ) Pub Date : 2020-06-04 , DOI: 10.1111/jace.17288
Massey Reyes 1 , Robert D. Aughterson 1 , Daniel J. Gregg 1 , Simon C. Middleburgh 1, 2 , Nestor J. Zaluzec 3 , Ping Huai 4 , Cuilan Ren 4 , Gregory R. Lumpkin 1
Affiliation  

The effects of irradiation on CaWO4, SrWO4, BaWO4, YVO4, LaVO4, YNbO4, and LaNbO4 were investigated on thin crystals using 1.0 MeV Kr ions at 50‐1000 K. All of the ABO4 compounds can be amorphized with calculated damage cross sections (σa  = 1/F c0) in the range of ~0.30‐1.09 × 10‐14 cm2 ion−1 at zero Kelvin. The analysis of fluence‐temperature data returned critical temperatures for amorphization (T c) of 311 ± 1, 358 ± 90, 325 ± 19, 415 ± 17, 541 ± 6, 636 ± 26, and 1012 ± 1 K, respectively, for the compounds listed above. Compared with previous in situ irradiation of ABO4 orthophosphate samples using 0.8 MeV Kr ions, the T c values of LaVO4 and YVO4 are higher than those of LaPO4 and YPO4 by 82 K and 124 K, respectively. The T c values of the three scheelite structures, CaWO4, SrWO4, and BaWO4, indicate that they are the most radiation tolerant compounds under these conditions. The A‐B cation anti‐site energies, Ef AB, determined by DFT range from 2.48 to 10.58 eV and are highly correlated with the A‐B cation ionic radius ratio, r A/r B, but are not correlated with T c across the different structure types, suggesting that the formation and migration energies of Frenkel defects play a more important role in damage recovery in these compounds. We also discuss the role of cation and anion charge/iconicity as determined by DFT. ABO4 compounds with the zircon structure and B = P or V have a distinct advantage over those with B = Si as the damaged regions do not appear to be significantly affected by polymerization of (PO4)3− or (VO4)3− groups which might stabilize the amorphous fraction and ultimately lead to phase separation as observed in zircon (ZrSiO4).

中文翻译:

铁氧体,独居石,白钨矿和锆石结构对ABO4化合物的离子束辐照

照射对CaWO的影响4,SrWO 4,钨酸钡4,YVO 4,LAVO 4,YNbO 4,和蓝博4分别在50-1000 K.所有ABO的使用1.0兆电子伏的离子氪薄晶体研究4个化合物可以是与计算出的损伤截面非晶化(σ一个  = 1 / ˚F C0在〜0.30-1.09×10的范围内)-14厘米2离子-1在零开尔文。通量温度数据的分析返回了非晶化的临界温度(T c)对于上述所列化合物,分别为311±1、358±90、325±19、415±17、541±6、636±26和1012±1 K)。与以前使用0.8 MeV Kr离子原位照射ABO 4正磷酸盐样品相比,LaVO 4和YVO 4T c值分别比LaPO 4和YPO 4高82 K和124K 。该Ť Ç三个白钨矿结构,CaWO的值4,SrWO 4,和钨酸钡4,表明它们是在这些条件下的最耐辐射的化合物。A-B阳离子反位能E f 由DFT测得的AB范围为2.48至10.58 eV,并且与A‐B阳离子离子半径比r A / r B高度相关,但在不同结构类型下与T c不相关,表明形成和迁移Frenkel缺陷的能量在这些化合物的损伤恢复中起着更重要的作用。我们还讨论了由DFT确定的阳离子和阴离子电荷/离子性的作用。具有锆石结构且B = P或V的ABO 4化合物相对于具有B = Si的化合物具有明显的优势,因为受损区域似乎不受(PO 43-或(VO 4)聚合的显着影响。3-基团可能稳定无定形部分并最终导致相分离,如在锆石(ZrSiO 4)中观察到的。
更新日期:2020-08-10
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