First principles, thermal stability and thermodynamic assessment of the binary Ni-W system

Iikka Isomäki*, Marko Hämäläinen, Maria H. Braga, Michael Gasik

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

7 Citations (Scopus)

Abstract

The Ni-W binary system was assessed using critically evaluated experimental data with assistance from first principles analysis and the CALPHAD method. The solution phases (liquid, fcc-A1 and bcc-A2) were modeled using the substitutional regular solution model. The recently discovered Ni8W metastable phase was evaluated as Fe16C2-like martensite with three sublattices, and shown to be possibly stable according to first principles calculations. Ni8W was also modeled as an interstitial compound, but the model is not good because the solubility of tungsten in nickel is very low, especially at low temperatures. There is no experimental evidence for such low solubility. The other binary compounds Ni4W and Ni3W were assessed as stoichiometric ones. Compared independent experimental and first principles data agree well with the calculated phase diagram using updated thermodynamic parameters.

Original languageEnglish
Pages (from-to)1025-1035
Number of pages11
JournalInternational Journal of Materials Research
Volume108
Issue number12
DOIs
Publication statusPublished - Dec 2017
MoE publication typeA1 Journal article-refereed

Keywords

  • Nickel
  • Tungsten
  • CALPHAD
  • First principles
  • Thermodynamic properties
  • TOTAL-ENERGY CALCULATIONS
  • AUGMENTED-WAVE METHOD
  • MECHANICAL-PROPERTIES
  • INTERMETALLIC PHASE
  • BASIS-SET
  • ALLOYS
  • NICKEL
  • BEHAVIOR
  • CARBON

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