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A first-principles ...
A first-principles based description of the Hf-Ni system supported by high-temperature synchrotron experiments
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Elsevier B.V.2018
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LIBRIS-ID:oai:DiVA.org:kth-236636
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https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-236636URI
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https://doi.org/10.1016/j.tca.2018.08.011DOI
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Language:English
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Summary in:English
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Subject category:ref swepub-contenttype
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Subject category:art swepub-publicationtype
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Export Date: 22 October 2018; Article; CODEN: THACA; Correspondence Address: Ross, A.J.; Department of Materials Science and Engineering, The Pennsylvania State UniversityUnited States; email: austinross42@gmail.com; Funding details: ACI-1053575, NSF, National Science Foundation; Funding details: DE-FE0031553, DOE, U.S. Department of Energy; Funding details: DE-FE0024056, DOE, U.S. Department of Energy; Funding details: PSU, Pennsylvania State University; Funding details: DE-AC02-05CH11231; Funding text: This work was funded by the U.S. Department of Energy through Grant DE-FE0024056 and DE-FE0031553. First-principles calculations were carried out partially on the LION clusters supported by the Materials Simulation Center and the Research Computing and Cyber infrastructure unit at the Pennsylvania State University, partially on the resources of NERSC supported by the Office of Science of the U.S. DOE under Contract No. DE-AC02-05CH11231, and partially on the resources of XSEDE supported by National Science Foundation with Grant ACI-1053575. Appendix A. QC 20181113
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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.
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Gheno, T.
(author)
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Ray, P. K.
(author)
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Kramer, M. J.
(author)
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Liu, X. L.
(author)
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Lindwall, GretaKTH,Materialvetenskap(Swepub:kth)u1rl5g28
(author)
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Zhou, B.
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Shang, S. L.
(author)
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Gleeson, B.
(author)
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Liu, Z. -K
(author)
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KTHMaterialvetenskap
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In:Thermochimica Acta: Elsevier B.V.668, s. 142-1510040-60311872-762X
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Ross, A. J.
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Gheno, T.
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Ray, P. K.
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Kramer, M. J.
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Liu, X. L.
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Lindwall, Greta
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Zhou, B.
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Shang, S. L.
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Gleeson, B.
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Liu, Z. -K
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Royal Institute of Technology