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Optimizing the MEAM potential for silicon

机译:优化硅的MEAM潜力

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摘要

By applying simulated annealing techniques we fit the modified embedded atom method (MEAM) potential to a database of ab initio energies for silicon and construct an improved parametrization of this potential. In addition, we introduce a new, reference-free version of the MEAM potential. This MEAM version is also fitted to the silicon data and shows an even better agreement, although the improvement is modest. Finally, we investigate whether increasing the number of different angular terms in the MEAM potential from 3 to 4 will lead to a better potential. The aim of this work is to determine a broadranged potential, one that is reliable in many different low- and high-energy atomic geometries in silicon crystals, molecules, near defects and under strain. To verify this, the performance of the new potentials is tested in different circumstances that were not explicitly included in the fit: relaxed defect energies, thermal expansion, melting temperature and liquid silicon. The new MEAM parametrizations found in this work, called MEAM-M and RF-MEAM, are shown to be overall more accurate than previous potentials-although a few defect energies are exceptions-and we recommend them for future work. The melting temperatures are closer to the experiment than those of other MEAM potentials, but they are still too high.
机译:通过应用模拟退火技术,我们将改进的嵌入原子方法(MEAM)势拟合到硅的从头算能的数据库中,并构造该势的改进的参数化。此外,我们介绍了MEAM潜力的新的,无参考的版本。尽管改进程度不大,但该MEAM版本也适合硅数据,并显示出更好的协议。最后,我们研究将MEAM电位中不同角度项的数量从3增加到4是否会导致更好的电位。这项工作的目的是确定一种宽范围的电势,该电势在硅晶体,分子,缺陷附近和应变下的许多不同的低能和高能原子几何结构中都是可靠的。为了验证这一点,在未明确包含在拟合中的不同情况下测试了新电势的性能:松弛的缺陷能量,热膨胀,熔融温度和液态硅。这项工作中发现的新的MEAM参数化,称为MEAM-M和RF-MEAM,显示出总体上比以前的电势更精确-尽管有少数缺陷能量是例外-我们建议在以后的工作中使用它们。熔融温度比其他MEAM电位的熔融温度更接近实验温度,但仍太高。

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