非晶铁结构的加压模拟

本文用计算机模拟方法探讨了金属玻璃在加压过程中的变化。根据铁的状态方程拟合了Lennard-Jones双体势,用能显极小化方法松弛以得到具有周期性边界的含有1067个原子的非晶铁模型,并研究了加压状态下径向分布函数的变化。从第二峰中两个亚峰模糊化的趋势判断,加压可能破坏非晶合金中已经存在的局域有序关联。文中还估算了非晶铁的P-V曲线。关键词：

COMPUTER SIMULATION STUDY ON PRESSURE EFFECT IN AMORPHOUS IRON

By computer simulation, the pressure induced variation in the behavior of amorphous metals is investigated. We used the Lennard-Jones potential, which is fitted with the equation of state of iron, to relax the amorphous model constructed by sequentially stacking the hard sphere together with energy minimization consideration, so as to yield an amorphous iron model containing 1067 atoms with periodic boundary. The variation of RDF of this amorphous iron model under the application of high pressure is also examined. From the obscuring tendency of two splitted sub-peaks in the second maximum of the RDF of the pressurized model, we suggest that the local ordered correlation in the amorphous alloys might be destroyed during compression. The P-V relation of amorphous iron has also been estimated by comparing with the crystalline state.