论文部分内容阅读
对液态Ａｌ 在不同冷速下的微观结构及其转变机制进行了分子动力学模拟，模拟采用紧束缚势，得到了不同温度、不同冷速下，Ａｌ 的双体分布函数；采用ＨＡ键型指数法统计了各种小原子团在不同温度下所占比例，得到原子组态变化的重要信息．结果表明，在冷却速率较慢时，液态金属Ａｌ 最终形成晶态，当冷却速率较快时，液态Ａｌ 最终形成非晶态；液态金属中的键对是液态Ａｌ 的基本构成单元，液态Ａｌ 在形成晶体时，１４２１ ，１４２２ 键对起非常重要的作用；而１５５１ ，１５４１ 键对对非晶的形成有重要的影响
Molecular dynamics simulations of the microstructure and transformation mechanism of liquid Al at different cooling rates were carried out. The tight binding was simulated to obtain the bilayer distribution function of Al at different temperatures and cooling rates. The HA bond index Law statistics of the various small atomic groups at different temperatures, the proportion of the atomic configuration changes to obtain important information. The results show that when the cooling rate is slow, the liquid metal Al eventually forms a crystalline state. When the cooling rate is faster, the liquid Al finally forms an amorphous state. The key pair in the liquid metal is the basic constituent unit of the liquid Al. The liquid Al The formation of crystals, the 1421, 1422 key pairs play a very important role; and 1551, 1541 key pairs of amorphous formation has a significant impact