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采用Sutton-Chen势函数及分子动力学(MD)方法对嵌入了Fe纳米团簇(半径从0.4-1.8 nm)的Fe液凝固过程进行了模拟.模拟结果表明只有当嵌入的纳米团簇半径超过0.82 nm才能降低凝固时所需要的临界过冷度(△T~*),起到诱导凝固的作用.同时采用原子键型指数法(CTIM-2)对样本在凝固过程中的原子结构进行了标定,通过观察微观结构演变发现当嵌入纳米团簇能够作为凝固核心时,体系按照hcp-fcc交叉形核的方式长大.同时还发现嵌入纳米团簇对体系凝固过程晶核的生长方向及凝固的最终构型存在“结构遗传效应”.
The solidification process of Fe solution embedded in Fe nanoclusters (radius from 0.4 to 1.8 nm) was simulated by Sutton-Chen potential function and molecular dynamics (MD) method. The simulation results show that only when the embedded nanoclusters radius exceeds 0.82 nm can reduce the critical undercooling (△ T ~ *) required for solidification, which can induce the solidification.At the same time, atomic structure index (CTIM-2) It was found by observing the microstructure evolution that when the embedded nanoclusters can be used as the core of the solidification, the system grew up in the way of hcp-fcc cross-nucleation. At the same time, the growth direction and solidification The final configuration exists “structural genetic effect ”.