Skip to Main content Skip to Navigation
Journal articles

First principle energies of binary and ternary phases of the Fe–Nb–Ni–Cr system

Abstract : We present first principles enthalpies of formation and lattice parameters of iron, nickel, chromium and niobium alloys. Some of these results have been partially used in a recent assessment of the Fe–Ni–Cr–Nb quaternary phase diagram. Emphasis has been put on the fcc (A1) and bcc (A2) unary structures, the X3Y-D022, -L12, -D03, -D0a, X2Y-C14(MgZn2), -C15(MgCu2) and -C36 (MgNi2) Laves and X7Y6-D85 (μ) binary phases, and the X8Y4Z18-D8b (σ) ternary phase. We employed the state of the art to compute their properties by means of the DFT (PBE functional and PAW pseudo potentials). A comparison with experimental and theoretical data is also provided.
Document type :
Journal articles
Complete list of metadata

https://hal.inria.fr/hal-00701527
Contributor : Ist Rennes Connect in order to contact the contributor
Submitted on : Tuesday, January 25, 2022 - 11:10:33 AM
Last modification on : Monday, July 4, 2022 - 10:17:37 AM
Long-term archiving on: : Tuesday, April 26, 2022 - 6:53:44 PM

File

Connetable_5546.pdf
Files produced by the author(s)

Identifiers

Citation

Damien Connetable, Muriel Mathon, Jacques Lacaze. First principle energies of binary and ternary phases of the Fe–Nb–Ni–Cr system. Calphad, Elsevier, 2011, 35 (4), pp.588-593. ⟨10.1016/j.calphad.2011.09.004⟩. ⟨hal-00701527⟩

Share

Metrics

Record views

60

Files downloads

18