作者
Shakeel Ahmad Khandy, Ishtihadah Islam, Dinesh C Gupta, Rabah Khenata, A Laref
发表日期
2019/2/6
期刊
Scientific reports
卷号
9
期号
1
页码范围
1475
出版商
Nature Publishing Group UK
简介
The structural and mechanical stability of Fe2TaAl and Fe2TaGa alloys along with the electronic properties are explored with the help of density functional theory. On applying different approximations, the enhancement of semiconducting gap follows the trend as GGA < mBJ < GGA + U. The maximum forbidden gaps observed by GGA + U method are Eg = 1.80 eV for Fe2TaAl and 1.30 eV for Fe2TaGa. The elastic parameters are simulated to determine the strength and ductile nature of these materials. The phonon calculations determine the dynamical stability of all these materials because of the absence of any negative frequencies. Basic understandings of structural, elastic, mechanical and phonon properties of these alloys are studied first time in this report.
引用总数
2019202020212022202320243142119199
学术搜索中的文章