ICAMS / Interdisciplinary Centre for Advanced Materials Simulation
more conferences »


Mechanical properties of Ni-based solid solutions calculated from first-principles

Date: 16.05.2016
Place: Seminar at NanoLund Center for Nanoscience, Lund University, Sweden

Suzana Fries
Abed Breidi

We apply two different approaches, the exact-muffin-tin-orbitals (EMTO) and the VASP methods within the context of density functional theory (DFT) to investigate the alloying effects on enhancing the mechanical properties of fcc Nickel. On one hand, we find that the half d-band filling alloying elements namely, Os, Ir, Re, and Ru, are the elements that improve the most the theoretical strength of fcc Ni matrix. On the other hand we observe an intriguing behaviour of the Young's modulus vs. the intrinsic ductility curve in Ni-rich Ni-Re fcc phase.

Supporting information:

Fries_Mechanical properties of Ni.pdf
« back