Molecular Dynamics Simulation of the Local Structure and Internal Stress of Single-Component Amorphous Metal.
Molecular Dynamics Simulation of the Local Structure and Internal Stress of Single-Component Amorphous Metal.
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单组分非晶金属局部结构和内应力的分子动力学模拟。
DOI：
10.1299/kikaia.62.847
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发表时间：
1996
期刊：
影响因子：
--
通讯作者：
A. Nakatani
中科院分区：
文献类型：
--
作者：
K. Nakatani;H. Kitagawa;A. Nakatani
为了在原子尺度上研究非晶材料的几何和力学结构的基本特征，在恒压条件下对单组分原子系统的熔化-快淬过程进行了分子动力学模拟。原子间的相互作用用α-Fe的FS势来描述，FS势是一个多体势，它再现了bcc晶体。通过Voronoi多面体分析、径向分布函数和均方位移的计算，研究了原子结构特征在此过程中的转变。结果表明，所得到的准稳定原子结构呈放射状分布，第二个峰分为两个顶点，几乎是包含5个以上五边形平面的Voronoi多面体。多面体的体积和应力的第一不变量之间的强相关性被确认和具有（0 0 12 0）型多面体的原子受到高达30 GPa的高静水压力。
To examine the fundamental characteristics of the geometric and mechanical structure of amorphous material on an atomic scale, molecular dynamics simulations for the melting-rapid quenching process of a single-component atomic system are carried out under the constant-pressure condition. The interatomic interaction is assumed to be described by the FS-potential for α-Fe, which is a many-body potential, and reproduces a bcc crystal. Voronoi polyhedron analysis and calculation of the radial distribution function and the mean square displacement are performed to study the transition of characteristic features of the atomic structure in the process. It is proven that the obtained quasi-stable atomic structures have a radial distribution with the second peak separated into two apexes and are almost the Voronoi polyhedron which contains more than 5 pentagonal planes. Strong correlation between the volume of the polyhedron and the first invariant of the stress is recognized and the atom which has the (0 0 12 0)-type polyhedron is subjected to high hydrostatic pressure of up to 30 GPa.