Sm、La掺杂TiAl结构和性能的第一性原理计算
CSTR:
作者:
作者单位:

(1.哈尔滨工程大学 材料科学与工程学院, 150001 哈尔滨; 2. 中国电子科技集团公司 第四十九研究所, 150001 哈尔滨)

作者简介:

秦永和(1972—),男,副教授,博士研究生; 乔英杰(1965—),男,教授,博士生导师.

通讯作者:

乔英杰,qiaoyingjie@hrbeu.edu.cn.

中图分类号:

TB331

基金项目:

电子信息产业发展基金(0602SK002).


The first principle calculation for structure and mechanical property of Sm, La doping with TiAl
Author:
Affiliation:

(1.College of Materials and Chemical Engineering, Harbin Engineering University, 150001 Harbin, China; 2. The 49th Research Institute, China Electronics Technology Group Corporation, 150001 Harbin, China)

Fund Project:

  • 摘要
  • |
  • 图/表
  • |
  • 访问统计
  • |
  • 参考文献
  • |
  • 相似文献
  • |
  • 引证文献
  • |
  • 资源附件
  • |
  • 文章评论
    摘要:

    为研究稀土元素掺杂对Ti-Al系金属室温延性的影响,基于密度泛函理论第一性原理,应用广义梯度近似(GGA)和局域密度近似(LDA)平面波超软赝势法,建立稀土元素Sm、La掺杂TiAl晶胞模型,运用Castep计算分析Sm、La两种稀土元素掺杂的TiAl结构,对本征TiAl和掺杂TiAl的结构及力学性质进行分析. 结果表明:稀土元素Sm掺入TiAl后,TiAl的共价性增强、成键方向性增加、硬度提高、离子性下降、延性降低;稀土元素La掺入TiAl后,TiAl的共价性下降、成键方向性减弱、硬度下降、离子性增强、延性提高. 稀土元素掺杂金属间化合物,可改善其力学性能.

    Abstract:

    In order to research the influence of doping lanthanon on Ti-Al series ductility in room temperature, based on first-principles full potential linearized augmented plan wave method, we use generalized gradient approximation (GGA) and local density approximation (LDA) to build a unit cell model, and use Castep to calculate and analyze TiAl structure doped with Sm, La, structure and mechanical property of intrinsic TiAl and doped TiAl. The data show that as TiAl has been doped with Sm, covalency of TiAl is enhanced, bonding directivity and hardness are improved; ionicity is declined and ductility is reduced. As TiAl has been doped with La, covalency of TiAl is declined, bonding directivity and hardness are reduced; ionicity is enhanced and ductility is improved. Therefore, doping intermetallic compounds with lanthanon may improve mechanical property, it is a promising research direction.

    参考文献
    相似文献
    引证文献
引用本文

秦永和,乔英杰. Sm、La掺杂TiAl结构和性能的第一性原理计算[J].哈尔滨工业大学学报,2015,47(5):123. DOI:10.11918/j. issn.0367-6234.2015.05.021

复制
相关视频

分享
文章指标
  • 点击次数:
  • 下载次数:
  • HTML阅读次数:
  • 引用次数:
历史
  • 收稿日期:2014-12-07
  • 最后修改日期:
  • 录用日期:
  • 在线发布日期: 2015-05-27
  • 出版日期:
文章二维码