\textit{Ab initio} calculation of transport and optical properties of aluminum: influence of simulation parameters
\textit{Ab initio} calculation of transport and optical properties of aluminum: influence of simulation parameters
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extit{Ab initio} 铝的传输和光学性质的计算：模拟参数的影响
DOI：
10.1016/j.commatsci.2013.04.066
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发表时间：
2013
期刊：
影响因子：
--
通讯作者：
P. Levashov
中科院分区：
文献类型：
--
作者：
D. V. Knyazev;P. Levashov
本工作致力于铝的输运和光学性质的从头计算。计算是基于量子分子动力学模拟，密度泛函理论和Kubo-Greenwood公式。主要是对从熔化到20，000 K的温度下接近正常密度的液态铝进行计算。得到了动态电导率、静态电导率和热导率的计算结果，并与文献和实验数据以及其他作者的计算结果进行了比较。详细研究了工艺参数对结果的影响。静态电导率计算的误差估计在20%左右，更准确的结果需要更大的原子数。
This work is devoted to theab initiocalculation of transport and optical properties of aluminum. The calculation is based on the quantum molecular dynamics simulation, density functional theory and the Kubo–Greenwood formula. Mainly the calculations are performed for liquid aluminum at near-normal densities for the temperatures from melting up to 20,000 K. The results on dynamic electrical conductivity, static electrical conductivity and thermal conductivity are obtained and compared with available reference and experimental data and the calculations of other authors. The influence of the technical parameters on the results is investigated in detail. The error of static electrical conductivity calculation is estimated to be about 20%; more accurate results require bigger number of atoms.