用改进的Born-Lande方程计算晶格能的理论方法

Aakash Gupta, D. Jana
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引用次数: 0

摘要

离子固体中的缺陷非常常见,并且随着温度的升高而增加。它会导致许多物理性质和各种物理参数的值发生变化,晶格能就是控制晶体物理性质的一个参数。考虑到离子从晶格点的损失是随机的,对每个缺陷的单独检查将是不可预测的,从而导致应用于可用模型的理论计算几乎无法达到正确的晶体结构。在这项工作中,我们使用了一些统计方法和概率近似,引入了一种计算马德隆常数的新思想,然后对晶格能进行解析计算。为了使理解更加清晰,我们选取了一种在晶体学界非常流行的非常常见的晶体,即配位数为6:6的NaCl晶体,观察到了大量的肖特基缺陷。在这项研究中,我们必然假设缺陷的随机分布为泊松分布,因为缺陷的数量相对于晶体中存在的晶格点的总数非常少,以计算马德隆常数。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Modified Born-Lande Equation to calculate Lattice Energy in a theoretical approach
Defects in ionic solid are very much common, which is increased with the rise in temperature. It causes the change in the value of many physical properties and varieties of physical parameters and the Lattice Energy is one such parameter to control the physical properties of the crystals. Considering the loss of ions from lattice points as random, the examination of each of the defects individually is going to be unpredictable, thus leading to almost nonattainment of the correct crystal structure with the theoretical calculations applying for available models. Here, in this present work, we have used some statistical methods and probabilistic approximation to introduce a novel idea of calculating the Madelung constant, and then Lattice Energy analytically. To make the understanding more lucid, we have taken one of the very common crystals, very popular in the crystallographic community, NaCl crystal having 6:6 co-ordination number, for which a significant number of Schottky defects are observed. During this study, we are bound to assume the random distribution of defects as Poisson distribution due to the fact that the number of defects is very less with respect to the total numbers of lattice points present in the crystal to calculate the Madelung Constant.
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