The ideal tensile strength of tungsten and tungsten alloys by first-principles calculations

The ideal tensile strength in the [0 0 1] direction of bcc crystal tungsten and its alloys (W–Re, W–Ta and W–V) has been investigated by using first-principles total energy method based on the density functional theory. Crystalline tungsten containing a single substitutional defect (concentration of defects about 2%) has been characterized in terms of structural and mechanical properties. The maximum tensile stress required to reach elastic instability under increasing load has been further computed.