Molecular Dynamics Study of the Structure of Titanium Carbide Nanoparticles during Cooling Process
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摘要: 采用分子动力学模拟方法研究了低合金高强度钢中碳化钛颗粒在冷却过程中的结构变化。研究了原子数从80到5 000的碳化钛颗粒尺寸对颗粒结构的影响,以及冷却速率对颗粒结构和相变凝固点的作用。研究结果表明,TiC颗粒的尺寸对其分子结构影响显著。在不同的冷却速率下,大尺寸碳化钛颗粒具有NaCl结构、玻璃状结构和多晶结构。当冷却速率为5×1011 K/s和1×1013 K/s时,TiC颗粒结构分别为NaCl晶体结构和玻璃状结构。当冷却速率为1×1012 K/s时,TiC颗粒形成了多晶结构。此外,随着冷却速率的增加和碳化钛粒径的减小,碳化钛颗粒的凝固点随之下降。Abstract: The variation of titanium carbide cluster structures during cooling process were studied via molecular dynamics simulation.The influence of titanium carbide cluster size varying from 80 to 5 000 atoms on cluster structure were investigated,and the influence of cooling rate on the cluster structure and solidification point was carried out.The results show that for large titanium carbide particles the NaCl-crystalline,glassy clusters and polycrystalline structure were formed at different cooling rates,respectively.The TiC cluster sturcures are NaCl-crystalline at the cooling rates of 5×1011 K/s,glassy clusters at 1×1013 K/s,and polycrystalline structure at 1×1012 K/s.Furthermore,the solidification point decreases with the increasing cooling rate and the decreasing particle size.
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Key words:
- titanium carbide /
- nanoparticle /
- cooling /
- molecular dynamics simulation
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