Open AccessFirst principles density functional theory calculations on the elastic properties of Mo-Si based solid solutions
Author(s) -
Rachid Stefan Touzani,
Manja Krüger
Publication year - 2020
Publication title -
iop conference series. materials science and engineering
Language(s) - English
Resource type - Journals
eISSN - 1757-899X
pISSN - 1757-8981
DOI - 10.1088/1757-899x/882/1/012024
Subject(s) - density functional theory , materials science , solid solution , alloy , ductility (earth science) , vickers hardness test , elastic modulus , solid solution strengthening , titanium alloy , shear modulus , superalloy , atom (system on chip) , bulk modulus , thermodynamics , titanium , moduli , computational chemistry , metallurgy , composite material , microstructure , chemistry , creep , physics , quantum mechanics , computer science , embedded system
The alloy system Mo-Si-B gained a lot of attention, as it showed superior elastic properties than currently used Ni based superalloys at elevated temperatures. In the Mo-Si-B alloy system, Mo based solid solutions play an important role as a compound and one can observe a solid solution with small amounts of Si and tiny, almost negligible, amounts of B. To improve the ductility of this alloy at higher temperatures, titanium is added and as a result Mo-Si-Ti solid solutions are formed. To get an idea of the elastic properties of new Mo based solid solutions, first principles density functional theory calculations serve as a powerful method for the prediction and qualitative, often almost quantitative results for the elastic moduli are achieved. Here we show the elastic properties like bulk, shear and Young’s modulus as well as the Vickers hardness, calculated with first principles density functional theory (DFT), of Mo-Si-B-Ti based solid solutions with approximated atom concentrations Mo-1 at.% Si, Mo-3 at.% Si, Mo-2 at.% Si-1 at.% Ti, Mo-3 at.% Si-1 at.% B and Mo-3 at.% Si-1 at.% Ti.