Tuning Ideal Tensile Strengths and Intrinsic Ductility of bcc Refractory Alloys

Abstract

An important theoretical ductility criterion for group V and VI metal-based refractory alloys in body-centered cubic (bcc) lattices is the mechanical failure mode of their perfect crystals under tension along the weakest direction [100]. Pure Mo and W fail by cleavage and are deemed intrinsically brittle. However, first-principles calculations show that alloying with group IV or V transition metals can transform these materials into ones that display intrinsically ductile behavior, failing in shear under [100] tension. Remarkably, this transition can be understood as an electron filling effect with the intrinsically ductile response the manifestation of a Jahn-Teller distortion.