A first-principles based description of the Hf-Ni system supported by high-temperature synchrotron experiments

A. J. Ross, T. Gheno, P. K. Ray, M. J. Kramer, X. L. Liu, G. Lindwall, B. Zhou, S. L. Shang, B. Gleeson, Z. K. Liu

Research output: Contribution to journalArticle

Abstract

Hf-Ni is an important binary system for high temperature alloys and shape memory alloys which has been investigated several times in the literature but often using samples of Hf contaminated by Zr. The thermodynamics of this system are remodeled in this work based on first-principles calculations and additional experiments using Hf with relatively low Zr contamination (0.25 wt. %). Diffusion couples in the Ni-rich portion of the Hf-Ni system heat treated at 1173, 1273 and 1373 K are used to measure phase stability and Hf solubility in the fcc phase. The solubility observed in fcc Ni from Ni/Ni50Hf50 (at.%) diffusion couples is larger than that observed in previous experiments. These results are the only source fit to during modeling of the fcc solubility to mitigate effects from Zr contamination. Data in the literature suggests that the high temperature crystal structure of the B33 NiHf phase is, in fact, the B2 structure. High temperature synchrotron measurements provide confirmation of this crystal structure. Modeling of the B2 phase was aided by first-principles calculations using special quasi-random structures (SQS). The present CALPHAD model will prove useful when designing shape memory alloys containing Hf and when modeling the Hf activity in Ni-base high temperature alloys.

Original languageEnglish (US)
Pages (from-to)142-151
Number of pages10
JournalThermochimica Acta
Volume668
DOIs
StatePublished - Oct 10 2018

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Synchrotrons
synchrotrons
solubility
Solubility
heat resistant alloys
shape memory alloys
Shape memory effect
Superalloys
contamination
Contamination
Crystal structure
crystal structure
Phase stability
Experiments
Temperature
Thermodynamics
heat
thermodynamics

All Science Journal Classification (ASJC) codes

  • Instrumentation
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

Ross, A. J. ; Gheno, T. ; Ray, P. K. ; Kramer, M. J. ; Liu, X. L. ; Lindwall, G. ; Zhou, B. ; Shang, S. L. ; Gleeson, B. ; Liu, Z. K. / A first-principles based description of the Hf-Ni system supported by high-temperature synchrotron experiments. In: Thermochimica Acta. 2018 ; Vol. 668. pp. 142-151.
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A first-principles based description of the Hf-Ni system supported by high-temperature synchrotron experiments. / Ross, A. J.; Gheno, T.; Ray, P. K.; Kramer, M. J.; Liu, X. L.; Lindwall, G.; Zhou, B.; Shang, S. L.; Gleeson, B.; Liu, Z. K.

In: Thermochimica Acta, Vol. 668, 10.10.2018, p. 142-151.

Research output: Contribution to journalArticle

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AU - Ross, A. J.

AU - Gheno, T.

AU - Ray, P. K.

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AU - Lindwall, G.

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