搜索

x
中国物理学会期刊

钙钛矿铁电体原子势参数的灵敏度分析及优化

CSTR: 32037.14.aps.59.4808

Sensitivity analysis and optimization of interatomic potential parameters for perovskites

CSTR: 32037.14.aps.59.4808
PDF
导出引用
  • 原子相互作用势参数在分子动力学模拟中非常关键.本文针对钙钛矿铁电体原子势参数较多的特点,提出了一种高效的优化参数的方法:首先应用灵敏度分析方法从众多参数中找到对结构和性能影响最为明显的主要参数,忽略影响很小的次要参数,大大降低优化问题的维数;然后应用遗传算法对主要参数进行优化.优化结果表明,用本文得到的势参数模拟BaTiO3 和SrTiO3,其结构和物理性能更接近实验值.

     

    An effective interatomic potential is crucial for molecular dynamics simulations. In this paper, a more effective optimization method for potential parameters is proposed. Sensitivity analysis is used to find the key parameters affecting the structure and properties most in all the potential parameters. The secondary parameters are ignored, and the dimension of the optimization is reduced. The genetic algorithm is adopted to optimize the key parameters. The results show that the structure and physical properties of BaTiO3 and SrTiO3 simulated by the optimized potential are more close to experimental data.

     

    目录

    /

    返回文章
    返回