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通过分子动力学模拟研究了金属钴和铁熔体从普通液态到过冷液态普通微观结构的性质.所计算两体分布函数与可获得的实验结果基本一致.从普通液态到过冷液态的局域结构中的原子配位数为11和12的分布几率随着温度的降低而变小,而原子的配位数大于12的分布几率反而增加.角分布函数位于55°有一个明显的峰,位于110°有一个宽展的峰,位于150°有一个肩膀,表明金属钴和铁熔体的微观局域结构要比规则的二十面体团簇的结构复杂得多.我们的模拟结果表明金属熔体中的二十面体短程序随着温度的降低而增加,并在过冷液态中而占优势.
The molecular dynamics simulations were performed to study the properties of common cobalt and iron melts from normal to supercooled liquid microstructures. The calculated two-body distribution function is basically consistent with the available experimental results. From normal liquid to supercooled liquid state The distribution probability of the atomic coordination number 11 and 12 in the domain structure decreases with the decrease of the temperature, but the distribution probability of the atomic coordination number greater than 12 increases instead. The distribution of angle function has a distinct peak at 55 °, A broad-spreading peak at 110 ° with a shoulder at 150 ° indicates that the microscopic local structure of the metallic cobalt and iron melt is much more complex than the regular icosahedral cluster structure.Our simulation results show that the metal The icosahedral short procedure in the melt increases with decreasing temperature and predominates in the supercooled liquid state.