分子动力学模拟Ti-Al合金非晶的形成与晶化  

Formation and Crystallization of Ti-Al Alloy by Molecular Dynamics Simulation

作　　者：刘浏[1] 贾兴旺[1] 付勇[1] 张勤勇[1] 曾明[1] 

机构地区：[1]西华大学材料科学与工程学院,四川成都610039

出　　处：《西华大学学报（自然科学版）》2007年第3期6-8,共3页Journal of Xihua University:Natural Science Edition

基　　金：国家重大基础研究项目资助(No.51310Z04-1)

摘　　要：用分子动力学方法模拟了Ti-Al合金非晶的形成与晶化过程,非晶合金采用从熔融态淬火至室温的方法获得。通过对不同冷却速率淬火过程的模拟,得到了不同合金成分的非晶转变冷速,表明40-90 at%Al的合金非晶形成能力强,临界冷却速率低。构型分析表明：非晶合金主要由二十面体团簇和初晶团簇构成,非晶退火晶化的微观机理研究说明晶化的过程实际上是体系缺陷和二十面体团簇的数量降低、初晶数量和体积增大的过程。In this paper,the formation of amorphous Ti-Al alloy and its crystallization process were studied by molecular dynamics simulation.The amorphous alloy was obtained by quenching under melting state.Through the quenching with different cooling rate,the critical amorphous transition rate of various concentration alloys was gained,which indicates that the alloy of 40～90 at%Al has the lower transition rate and therefore is more capable of getting in amorphous state in cooling process.The conformation analysis shows that the amorphous alloy is mainly composed of icosahedral and original crystal clusters.With the analysis of the crystallization,the micromechanism of this process is,in fact,the decrease in the defect and the icosahedral clusters,on the other hand,the increase in the original crystal cluster in amount and volume.

关 键 词：Ti-Al非晶合金 分子动力学 晶化 

分 类 号：O756[理学—晶体学]