First-principles study of structure,mechanical and optical properties of La-and Sc-doped Y2O3

作     者：Xian Zhang Sen Gao Wenhua Gui Qingfeng Zeng 

作者机构：School of Advanced Materials and NanotechnologyXidian UniversityXi'an 710071China International Center for Materials DiscoverySchool of Materials Science and EngineeringNorthwestern Polytechnical UniversityXi'an 710072China 

出 版 物：《Journal of Rare Earths》 (稀土学报（英文版）)

年 卷 期：2019年第37卷第8期

页      面：879-885,I0004页

核心收录：

学科分类：08[工学] 080502[工学-材料学] 0805[工学-材料科学与工程（可授工学、理学学位）] 

基　　金：Project supported by National Natural Science Foundation of China(51372203 51332004 51571166) 

主　　题：Y2O3 Mechanical properties Optical properties First-principles Rare earths 

摘      要：The electronic,mechanical and optical properties of La-and Sc-doped Y2O3 were investigated using firstprinciples *** doping sites of Sc and La in Y2O3 were *** calculated values of the energy of formation show that the most energetically favorable site for a La atom in Y2O3 is a d-site Y atom,while for Sc a b-site Y atom is the more stable *** calculated band gap shows a slight decrease with increasing La or Sc *** calculated results for the mechanical and optical properties of Y(2-x)RxO3(R=Sc or La,0x≤0.1875)show that La-or Sc-doped Y2O3 would have enhanced strength,and thus an ability of resisting external shocks,and increased hardness and mechanical *** improved mechanical properties are achieved without sacrificing the optical properties of the doped *** the doping of La or Sc in Y2O3 is permissible in the preparation of Y2O3 transparent ceramics,of course,doping of La or Sc will benefit the sintering of transparent ceramics.