Dynamic Monte Carlo simulation of spin-lattice relaxation of quadrupolar nuclei in solids. Oxygen-17 in yttria-doped ceria
Dynamic Monte Carlo simulation of spin-lattice relaxation of quadrupolar nuclei in solids. Oxygen-17 in yttria-doped ceria
复制标题
固体中四极核自旋晶格弛豫的动态蒙特卡罗模拟。
DOI：
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发表时间：
1993
期刊：
影响因子：
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通讯作者：
J. Reimer
中科院分区：
文献类型：
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作者：
S. Adler;Jacob W. Smith;J. Reimer
虽然自旋-晶格关系时间（T1）的测量可以提供有关固体中原子运动的有价值的信息，但四极核的T1数据通常很难解释，因为相关的物理相互作用无法用解析法表示。为了解决这个问题，我们开发了一种扩展的动态蒙特卡罗方法来模拟固体中四极核的自旋晶格弛豫。在本文中，我们开发了一般的模拟方法，然后应用该方法来理解发表的氧化钇掺杂氧化铈中氧-17的T1测量。我们表明，即使是简单的几何运动，多个时间尺度的电场梯度波动是可能的，导致复杂的弛豫行为，包括多个T1极小。该方法可用于解释和反褶积的数据中，这些影响的存在。在氧化钇掺杂的氧化铈的情况下，我们表明，两个实验观察到的T1最小值的结果从同时移动的氧空位…
Although measurement of spin‐lattice relation time (T1) can provide valuable information about atomic motion in solids, T1 data for quadrupolar nuclei are often difficult to interpret because the relevant physical interactions cannot be expressed analytically. In order to address this problem, we have developed an extension to the dynamic Monte Carlo method for simulating spin‐lattice relaxation of quadrupolar nuclei in solids. In this paper we develop the simulation method generally, and then apply the method to understanding published T1 measurements of oxygen‐17 in yttria‐doped ceria. We show that even for simple geometries of motion, multiple time scales for electric field gradient fluctuations are possible, resulting in complex relaxation behavior including multiple T1 minima. The method can be used to explain and deconvolute data in which these effects are present. In the case of yttria‐doped ceria, we show that two experimentally observed T1 minima result from simultaneous movement of oxygen vacanc...