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

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). Finally, the present CALPHAD model will prove useful when designing shape memory alloys containing Hf and when modeling the Hf activity in Ni-base highmore » temperature alloys.« less

Authors:
 [1]; ORCiD logo [2];  [3];  [3];  [1]; ORCiD logo [4]; ORCiD logo [1];  [1];  [2];  [1]
  1. Pennsylvania State Univ., University Park, PA (United States). Dept of Materials Science and Engineering
  2. Univ. of Pittsburgh, PA (United States). Dept. of Mechanical Engineering and Materials Science
  3. Ames Lab., Ames, IA (United States)
  4. KTH Royal Inst. of Technology, Stockholm (Sweden). Dept. of Materials Science and Engineering
Publication Date:
Research Org.:
Ames Lab., Ames, IA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1483366
Report Number(s):
IS-J-9801
Journal ID: ISSN 0040-6031; PII: S004060311830248X
Grant/Contract Number:  
AC02-07CH11358
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Thermochimica Acta
Additional Journal Information:
Journal Volume: 668; Journal Issue: C; Journal ID: ISSN 0040-6031
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Ross, A. J., Gheno, T., Ray, P. K., Kramer, M. J., Liu, X. L., Lindwall, G., Zhou, B., Shang, S. L., Gleeson, B., and Liu, Z-K. A first-principles based description of the Hf-Ni system supported by high-temperature synchrotron experiments. United States: N. p., 2018. Web. doi:10.1016/j.tca.2018.08.011.
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. United States. https://doi.org/10.1016/j.tca.2018.08.011
Ross, A. J., Gheno, T., Ray, P. K., Kramer, M. J., Liu, X. L., Lindwall, G., Zhou, B., Shang, S. L., Gleeson, B., and Liu, Z-K. 2018. "A first-principles based description of the Hf-Ni system supported by high-temperature synchrotron experiments". United States. https://doi.org/10.1016/j.tca.2018.08.011. https://www.osti.gov/servlets/purl/1483366.
@article{osti_1483366,
title = {A first-principles based description of the Hf-Ni system supported by high-temperature synchrotron experiments},
author = {Ross, A. J. and Gheno, T. and Ray, P. K. and Kramer, M. J. and Liu, X. L. and Lindwall, G. and Zhou, B. and Shang, S. L. and Gleeson, B. and Liu, Z-K.},
abstractNote = {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). Finally, 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.},
doi = {10.1016/j.tca.2018.08.011},
url = {https://www.osti.gov/biblio/1483366}, journal = {Thermochimica Acta},
issn = {0040-6031},
number = C,
volume = 668,
place = {United States},
year = {Fri Aug 17 00:00:00 EDT 2018},
month = {Fri Aug 17 00:00:00 EDT 2018}
}

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Cited by: 6 works
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