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中国物理学会期刊

BaTiO3晶体结构及弹性的分子动力学模拟

CSTR: 32037.14.aps.58.4085

Molecular-dynamics simulation of the structure and elastic constants of barium titanium

CSTR: 32037.14.aps.58.4085
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  • 有效的势函数是分子动力学模拟的关键. 引入了一种势函数,该势函数的特点是运用参数reff计算原子间的静电作用. 通过分子动力学方法模拟得到了BaTiO3晶体立方相、四方相结构的对关联函数和X射线衍射谱,计算得出了它们的晶格常数及弹性常数. 模拟结果与实验结果符合较好.该势函数可以有效地模拟BaTiO3晶体的热学和力学性能.

     

    An effective interatomic potential is crucial for molecular dynamics simulations. A more effective potential is proposed. One of the characteristics of this potential is the introduction of the parameter reff to calculate the electrostatic interactions among atoms. The pair-correlation functions and X-ray diffraction patterns of cubic and tetragonal Barium Titanium are derived from molecular-dynamics simulations with the use of the new potential function. Lattice constants and elastic constants are also calculated. The calculated results agree well with the experimental data, which suggests that this potential is promising in describing the thermodynamic or mechanic properties of Barium Titanium.

     

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