Scale-Bridging Thermodynamic and Kinetic Simulation (STKS)
Ideal compressive strength of fcc Co, Ni, and Ni-rich alloys along the ⟨001⟩ direction: A first-principles study
A. A. H. Breidi, S. G. Fries, A. V. Ruban.
Physical Review B, 93, 144106, (2016)
We perform density functional theory based first-principles calculations to identify promising alloying elements (X) capable of enhancing the compressive uniaxial theoretical (ideal) strength of the fccNi-matrix along the 〈001〉direction. The alloying element belongs to a wide range of 3d, 4d, and 5d series with nominal composition of 6.25 at. %. Additionally, a full elastic study is carried to investigate the ideal strength of fcc Ni and fcc Co. Our results indicate that the most desirable alloying elements are those with half d-band filling, namely, Os, Ir, Re, and Ru.