铁基体中碳化钛团簇结构和稳定性的分子动力学研究

Molecular Dynamics Simulation of Structure and Stability of Titanium Carbides Cluster in Iron Matrix

以高强度低合金钢中的碳化钛团簇为研究对象,采用分子动力学方法对碳化钛团簇在金属铁中的结构和稳定性进行了模拟,研究了铁基体中碳化钛团簇的变化,并与无铁基体的碳化钛团簇进行了比较,分析了碳化钛团簇的结构、能量特性以及团簇的稳定性;考察了碳化钛团簇尺寸和成分等因素对碳化钛团簇结构和稳定性的影响规律。研究结果表明,铁基体作用下的碳化钛团簇结构有了显著变化;碳化钛团簇的尺寸和组成对团簇结构和稳定性有重要影响,随着团簇尺寸的增加,碳化钛团簇结构差异越大;铁基体中C/Ti比为2的碳化钛团簇的稳定性最好。

The simulation of titanium carbide cluster in high strength low alloyed steel was carried out through discussing the cluster structure and stability by using molecular dynamics(MD)method.Titanium carbide cluster associated with iron matrix was investigated and compared with corresponding independent titanium carbide clusters via studying the structural change,energy property and cluster stability.The influences of cluster size and composition on cluster structure and stability were analyzed.The results show that the iron matrix has a significant impact on the structure of titanium carbide cluster.Cluster size and composition greatly affect the cluster stmcture and stability,and the structure difference increases with the increase of cluster size.Furthermore,the titanium carbide cluster with C/Ti of 2 generates the strongest stability.