Calculation the structural parameters and DOS of TaB۲ compound with p۶/mmm space group using pseudopotential method

Transition metal diborides, attract for a long time much attention of physicists and material scientists due to their unique physical and chemical properties such as hardness, high melting point, etc [۱]. Tantalum diboride (TaB۲) has the hexagonal AlB۲-like structure p۶/mmm space group [۲]. In ۲۰۰۸, phase pure TaB۲ powder was synthesized using reduction of Ta۲O۵ by B۴C and graphite at ۱۶۰۰Cº in an alumina tube furnace under following Ar [۳]. Tantalum diboride has high melting point, high hardness, good thermal and electrical conductivity, and resistance to most acids and bases [۴]. This compound is an excellent candidate for ultra-high temperature propulsion systems due to specific mechanical properties. Besides, investigation of high temperature strength, thermal shock resistance and oxidation resistance are necessary to establish it as a competitive material for thermal protection systems [۳].

کلیدواژه ها:

TaB۲ ، DFT ، Structural parameters ، DOS