大角度Cu晶界在升温、急冷条件下晶界结构的分子动力学研究

应用分子动力学方法模拟了大角度重位点阵数Σ=5（310）/［001］对称倾斜Cu 晶界在被升温、降温到300,800和1100 K时的晶界结构. 结果表明，随着温度的升高晶界区域的结构发生变化.在远低于块体熔点温度时，晶界就已经发生了预熔化，在晶界区域存在着晶体-熔体共存的现象. 通过对高温晶界的急冷处理，改变了晶界处的原子结构. 关键词： 分子动力学 晶界 熔化 凝固

Molecular dynamics study of the structure changes in a high-angle Cu grain boundary by heating and quenching

The structure changes of a Cu Σ=5（310）/［001］ symmetrical tilt grain boundary are investigated using the molecular dynamics method by heating and quenching. The simulated results showed that with increasing temperature,there are structure changes of the grain boundary. At a temperature significantly below the bulk melting point of copper,the grain boundary undergoes a structure change,and there exists the crystal-melt coexistence in the grain boundary zone. The grain boundary structures can be changed by quenching,which are compared to those at the same temperatures by heating.