稀土元素对Ni-Cr-Al合金高温氧化影响机理的研究  

Study of Rare Earth Elements on Ni-Cr-Al Alloy High Temperature Oxidation Mechanism

作　　者：梁婷[1] 

机构地区：[1]吉林化工学院理学院,吉林吉林132022

出　　处：《吉林化工学院学报》2014年第11期94-97,共4页Journal of Jilin Institute of Chemical Technology

摘　　要：采用第一性原理赝势平面波方法,通过Materials Studio软件中的Castep模块,建立Al2O3晶胞,稀土元素Y的加入有助于控制Al2O3或Cr2O3的生长速度,减少氧化薄膜和基体间形成空洞,从而提高氧化薄膜的粘附性.稀土元素La的加入与S形成化合物,消除S对基体产生的不良反应,改善了氧化薄膜的粘附性.A first-principle plane-wave pseudo potential method and materials studio software Castep module were used for establishing A1203 cell,adding REE Y is helpful to control the growth rate of A1203 or Cr203 and reduce the formation of voids between the oxide film and the substrate. Adding REE La is to together with form a compound. The compound will eliminate the adverse reactions of the substrate from and improve adhesion of the oxide film.

关 键 词：密度泛函理论 第一性原理 偏聚 空位形成能 密集数 

分 类 号：TG14[一般工业技术—材料科学与工程]