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中国物理学会期刊

高压力下非晶铁中局域结构和应力变化的计算机模拟

CSTR: 32037.14.aps.37.283

A COMPUTER SIMULATION ON LOCAL STRUCTURE AND ATOMIC-LEVEL STRESS VARIATIONS IN AMORPHOUS IRON UNDER HIGH PRESSURE

CSTR: 32037.14.aps.37.283
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  • 本文应用静态模拟方法探讨了已有的非晶铁模型在松弛及加压过程中局域结构(Voronoi多面体)的变化以及加压对原子尺寸局域应力的影响。结果表明,虽然加压能促进结构中Vo-ronoi多面体体积均匀化,但却使各原子上的局域应力及能量提高,特别是使系统中应力及能量分布在更宽的范围内,增加了结构中能量及应力的涨落程度。计算表明,各原子上局域正应力区的空间分布呈张、压应力区相互交叉渗透的方式。在常压下,压应力区在系统中约占50%原子,随着外压力的增加,压应力区在原有基础上不断扩大,张应力区缩小。分析认为,从本质上说,

     

    Using the static simulation method, the variations of local structure (Voronoi polyhedra statistics) and atomic-level stress in a model of amorphous iron under pressure are examined in this paper. The results show that external pressure increases the local stress and energy on each atom in the system, extends their distribution range of values and enhances the extent of fluctuation, though a homogenization of Voronoi polyhedra is promoted by the same procedure. The calculation shows that the local stresses in the structure studied divided into compressed and expansed regions, embeded each other with some percolative character. The compressed region which covers about 50 per cent atoms of the system at normal pressure and plays a role of rigid framwork of the body, will grow on increasing pressure at the expense of cosuming the expanded region. It is suggested that as the oppositely stressed regions are essentially in distinct physical conditions, they are expected to show different behaviours and give different contributions in a thermo-activated transport process. For this reason, it would be more reasonable to treat a metglas as an inhomogeneous medium on analyzing its structural relaxation mechanisms.

     

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