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OALib Journal期刊
ISSN: 2333-9721
费用：99美元
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Cu熔体中原子团簇在凝固过程中的演变规律分子动力学模拟
DOI: 10.3724/SP.J.1037.2011.00625, PP. 703-708
Keywords: 分子动力学模拟,团簇,亚临界晶核
Abstract:
用分子动力学模拟研究了Cu熔体以不同速率冷却微观结构的演变规律.结果表明,冷却速率在1012.6K/s到1014.5K/s之间时,Cu熔体凝固后形成了非晶体与晶体的混合体;Cu熔体中的原子团簇、临界晶核及凝固后晶体的结构均是由hcp和fcc结构层状镶嵌排列构成,这说明Cu凝固后形成的层状镶嵌结构起源于形核阶段;冷却速率小于1013.3K/s时,Cu层状镶嵌结构中具有fcc结构的原子数多于hcp结构的原子数,而冷却速率大于1013.3K/s后,hcp结构的原子数多于fcc结构的原子数;Cu非晶基体中晶态结构原子团簇的尺寸小于临界晶核尺寸时,虽然用HA键型指数法能确定出一定数量晶态结构原子键对的存在,但径向分布函数反映不出其晶态结构的特征.
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