Entropy favored ordering: Phase stability of Ni3Pt revisited by first-principles

Shun Li Shang; Yi Wang; Yong Du; Zi Kui Liu

doi:10.1016/j.intermet.2010.01.011

Entropy favored ordering: Phase stability of Ni₃Pt revisited by first-principles

Shun Li Shang, Yi Wang, Yong Du, Zi Kui Liu

Research output: Contribution to journal › Article › peer-review

28 Scopus citations

Abstract

Ni₃Pt holds great importance for the development of new thermal barrier coatings and Ni-base superalloys. Considerable experiments and cluster expansion predictions based on first-principles calculations lead to a long-standing belief that the ground state of Ni₃Pt is the γ′ phase with L1₂ structure. In contrast to this belief, our first-principles calculations predict that the ground state of Ni₃Pt at 0 K is the ferromagnetic γ″ phase with DO₂₂ structure. Based on first-principles phonon calculations, we find that the phase stability between γ′ and γ″ can be reversed around 413 K mainly due to the vibrational entropy.

Original language	English (US)
Pages (from-to)	961-964
Number of pages	4
Journal	Intermetallics
Volume	18
Issue number	5
DOIs	https://doi.org/10.1016/j.intermet.2010.01.011
State	Published - May 2010

All Science Journal Classification (ASJC) codes

General Chemistry
Mechanics of Materials
Mechanical Engineering
Metals and Alloys
Materials Chemistry

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10.1016/j.intermet.2010.01.011

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title = "Entropy favored ordering: Phase stability of Ni3Pt revisited by first-principles",

abstract = "Ni3Pt holds great importance for the development of new thermal barrier coatings and Ni-base superalloys. Considerable experiments and cluster expansion predictions based on first-principles calculations lead to a long-standing belief that the ground state of Ni3Pt is the γ′ phase with L12 structure. In contrast to this belief, our first-principles calculations predict that the ground state of Ni3Pt at 0 K is the ferromagnetic γ″ phase with DO22 structure. Based on first-principles phonon calculations, we find that the phase stability between γ′ and γ″ can be reversed around 413 K mainly due to the vibrational entropy.",

author = "Shang, {Shun Li} and Yi Wang and Yong Du and Liu, {Zi Kui}",

note = "Funding Information: This work was funded by the ONR under contract No. N0014-07-1-0638 and the NSF through Grant No. DMR-0510180 . 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 Pennsylvania State University, and partially on the resources of NERSC supported by the Office of Science of the U. S. DOE under contract No. DE-AC02-05CH11231 . YD and ZKL also acknowledge the Cheung Kong Professorship released by the Minister of Education of China for financial support.",

year = "2010",

month = may,

doi = "10.1016/j.intermet.2010.01.011",

language = "English (US)",

volume = "18",

pages = "961--964",

journal = "Intermetallics",

issn = "0966-9795",

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T2 - Phase stability of Ni3Pt revisited by first-principles

AU - Shang, Shun Li

AU - Wang, Yi

AU - Du, Yong

AU - Liu, Zi Kui

N1 - Funding Information: This work was funded by the ONR under contract No. N0014-07-1-0638 and the NSF through Grant No. DMR-0510180 . 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 Pennsylvania State University, and partially on the resources of NERSC supported by the Office of Science of the U. S. DOE under contract No. DE-AC02-05CH11231 . YD and ZKL also acknowledge the Cheung Kong Professorship released by the Minister of Education of China for financial support.

PY - 2010/5

Y1 - 2010/5

N2 - Ni3Pt holds great importance for the development of new thermal barrier coatings and Ni-base superalloys. Considerable experiments and cluster expansion predictions based on first-principles calculations lead to a long-standing belief that the ground state of Ni3Pt is the γ′ phase with L12 structure. In contrast to this belief, our first-principles calculations predict that the ground state of Ni3Pt at 0 K is the ferromagnetic γ″ phase with DO22 structure. Based on first-principles phonon calculations, we find that the phase stability between γ′ and γ″ can be reversed around 413 K mainly due to the vibrational entropy.

AB - Ni3Pt holds great importance for the development of new thermal barrier coatings and Ni-base superalloys. Considerable experiments and cluster expansion predictions based on first-principles calculations lead to a long-standing belief that the ground state of Ni3Pt is the γ′ phase with L12 structure. In contrast to this belief, our first-principles calculations predict that the ground state of Ni3Pt at 0 K is the ferromagnetic γ″ phase with DO22 structure. Based on first-principles phonon calculations, we find that the phase stability between γ′ and γ″ can be reversed around 413 K mainly due to the vibrational entropy.

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Entropy favored ordering: Phase stability of Ni₃Pt revisited by first-principles

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