First-principles Study of Site Occupancy of Nb in the Intermetallic Compound TiAl Using Special Quasirandom Structures

摘要：

Applications of Special Quasi-random Structures based on Monte Carlo methodto 108-atom supercells,we predict the lattice site occupancy of Nb in L10TiAl(Ti54-aAl54-bNbX,x=a+b=1,2,3,4,5,6,8,10 at.pct) intermetallic compound as a function of alloy composition and temperature based on outcomes of first-principles density-functional (DFT-GGA) calculations.

作者: Wei Diao Qing-miao Hu Rui Yang

作者单位: Shenyang National Laboratory for Materials Science,Institute of Metal Research,Chinese Academy of Sc Shenyang National Laboratory for Materials Science,Institute of Metal Research,Chinese Academy of Sc

会议类型: 国内会议

会议名称: 第九届国际分子模拟与信息技术应用学术会议(ICMS&I2018)

会议地点: 太原

会议语种:英文

页码: 204-204

在线出版日期: 2018-05-01（万方平台首次上网日期，不代表论文的发表时间）