Vacancy-related diffusion correlation effects in a simple cubic random alloy and on the Na–K sublattice of alkali feldspar
Vacancy-related diffusion correlation effects in a simple cubic random alloy and on the Na–K sublattice of alkali feldspar
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DOI：
10.1080/14786435.2015.1054918
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发表时间：
2015-06
影响因子：
1.6
通讯作者：
F. Wilangowski;N. Stolwijk
中科院分区：
文献类型：
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作者：
F. Wilangowski;N. Stolwijk
出于分析碱性长石离子电导率实验数据的需要，我们进行了随机二元体系中空位扩散的蒙特卡罗（MC）模拟。我们采用了一个有效的程序计算的空位相关因子，其中包括计算相关的偏相关因子（PCF）和。简单立方晶格上的测试模拟显示了与以前的MC数据相比的改进以及与曼宁模型的差异。碱长石单斜结构中钠钾亚晶格的空位相关因子与晶体取向有关。对于-方向，计算了与四种不同跳跃类型相关的PCF。我们还研究了原子跳跃频率的极端比率的逾渗行为。结果与简单立方晶格的已知数据一致。在长石的情况下，我们提供了第一个有用的估计的逾渗阈值和相关的临界指数使用一组简化的跳跃频率。
Motivated by the need to analyse experimental data on ionic conductivity in alkali feldspar, we performed Monte Carlo (MC) simulations of vacancy diffusion in random binary systems. We employed an efficient procedure for the calculation of the vacancy correlation factor , which includes the computation of the associated partial correlation factors (PCFs) and . Test simulations on a simple cubic lattice show the improvements compared to previous MC data and the discrepancies with the Manning model. Vacancy correlation factors on the Na–K sublattice in the monoclinic structure of alkali feldspar proved to be dependent on crystal orientation. For the -direction, PCFs related to the four different jump types were calculated. We also examined the percolation behaviour for extreme ratios of the atomic jump frequencies. The results are found to agree with known data for the simple cubic lattice. In the case of feldspar, we provide the first useful estimates for the percolation threshold and the associated critical exponent using a simplified set of jump frequencies.