CAJ | 학술논문

通过第一性原理计算研究Mg97Y2Zn1合金中18R型长周期有序相(LPSO)的微观结构,从理论上确定Zn和Y原子在LPSO相中的排列.结果表明:添加原子首先分布在18R型LPSO相两端的层错层,然后向内部的层错层延伸.计算结果与实验现象非常吻合.同时,也揭示了18R与其他LPSO相之间的微观结构关系;结合能和形成焓表明了18R型LPSO相的稳定性与Y和zn原子含量之间的关系.计算得到的电子结构揭示了18R型LPSO相微观结构和稳定性潜在的机理.
통과제일성원리계산연구Mg97Y2Zn1합금중18R형장주기유서상(LPSO)적미관결구,종이론상학정Zn화Y원자재LPSO상중적배렬.결과표명:첨가원자수선분포재18R형LPSO상량단적층착층,연후향내부적층착층연신.계산결과여실험현상비상문합.동시,야게시료18R여기타LPSO상지간적미관결구관계;결합능화형성함표명료18R형LPSO상적은정성여Y화zn원자함량지간적관계.계산득도적전자결구게시료18R형LPSO상미관결구화은정성잠재적궤리.
The microstructure of the 18R-type long period stacking ordered (LPSO) phase in Mg97YEZnl alloy was investigated by the first principles calculation. The arrangement rule of Zn and Y atoms in the LPSO structure is determined theoretically. The calculation results reveal that the additive atoms are firstly located in the fault layers at the two ends of the 18R-type LPSO structure, and then extend to fault layers in the interior, which is in good agreement with the experimental observations. This feature also implies the microstructural relationship between 18R and other LPSO structures. The cohesive energy and the formation heat indicate the dependence of the stability of 18R LPSO structure on contents of Y and Zn atoms. The calculated electronic structures reveal the underlying mechanism of microstructure and the stability of 18R LPSO structure.