[1]杜宇雷,卢晓阳,欧园园,等.Ti4Nb3Al9结构稳定性和弹性性质的第一性原理研究[J].徐州工程学院学报(自然科学版),2017,(1):1-5.
 DU Yulei,LU Xiaoyang,OU Yuanyuan,et al.The Structural Stability and Elastic Properties of Ti4Nb3Al9 from First-Principles Calculations[J].Journal of Xuzhou Institute of Technology(Natural Sciences Edition),2017,(1):1-5.
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Ti4Nb3Al9结构稳定性和弹性性质的第一性原理研究()
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《徐州工程学院学报》(自然科学版)[ISSN:1674-358X/CN:32-1789/N]

卷:
期数:
2017年第1期
页码:
1-5
栏目:
专家特稿
出版日期:
2017-02-28

文章信息/Info

Title:
The Structural Stability and Elastic Properties of Ti4Nb3Al9 from First-Principles Calculations
文章编号:
1674-358X(2017)01-0001-05
作者:
杜宇雷1卢晓阳1欧园园1王 顺2
1.南京理工大学 机械工程学院,江苏 南京 210094; 2.河南工业大学 材料科学与工程学院,河南 郑州 450001
Author(s):
DU Yulei1LU Xiaoyang1OU Yuanyuan1WANG Shun2
1.School of Mechanical Engineering, Nanjing University of Science and Technology, Nanjing 210094, China; 2.School of Materials Science and Engineering, Henan University of Technology, Zhengzhou 450001, China
关键词:
Ti4Nb3Al9 稳定性 弹性性质 第一性原理
Keywords:
Ti4Nb3Al9 stability elastic properties first-principles
分类号:
TG132.3; O481.1
文献标志码:
A
摘要:
近年来的研究发现,在高铌TiAl合金中存在一种新的析出相Ti4Nb3Al9,该析出相的出现对基体合金起到了一定的强化作用.采用第一性原理计算对Ti4Nb3Al9的结构稳定性和弹性性质进行研究,分析了Ti4Nb3Al9的态密度和能带结构,计算得到了形成能(-0.355 eV/atom)和弹性常数(C11、C12、C13、C33、C44、C66分别为212、52、98、194、104、29 GPa).利用得到的弹性常数,进一步获得了Ti4Nb3Al9的体模量、剪切模量、杨氏模量分别为123、64、164 GPa,泊松比为0.28.依据形成能和弹性性质,判定Ti4Nb3Al9是可以稳定存在的.
Abstract:
The first-principles calculations based on the density functional theory have been applied to investigate the structural stability,electronic and elastic properties of Ti4Nb3Al9.The bonding characteristics of Ti4Nb3Al9 were studied by analyzing its total and partial density of states.The elastic constants C11,C12,C13,C33,C44,and C66 were calculated to be 212,52,98,194,104,and 29 GPa,respectively.And the bulk modulus B of 123 GPa,shear modulus G of 64 GPa,and Young's modulus E of 164 GPa for Ti4Nb3Al9 were deduced from its elastic constants.Based on our results,Ti4Nb3Al9 is stable and helpful to the improvement of TiAl.

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备注/Memo

备注/Memo:
收稿日期:2016-11-30 基金项目:国家自然科学基金项目(51571116); 中央高校基本科研业务费专项资金项目(30915014101); 连云港市科技计划项目(CG1516) 作者简介:杜宇雷(1975-),男,教授,博士,博士生导师,主要从事材料科学与工程研究.
更新日期/Last Update: 1900-01-01