DOI: 10.1063/1.3524480. Magnetic thermodynamics of fcc Ni from first-principles partition function approach

Magnetic thermodynamics of fcc Ni from first-principles partition function approach

10.1063/1.3524480

Crossref journal-article

AIP Publishing

Journal of Applied Physics (317)

Abstract

Exploration of longstanding issues in magnetic materials, for example the nature of Curie/Néel temperature and the Schottky anomaly of heat capacity, appeals to reliable models at finite temperatures. Based on first-principles calculations and partition function approach with the microstates being the collinear magnetic configurations, the magnetic thermodynamics of fcc Ni, including the heat capacity and the pressure-dependent Curie temperature, is predicted well and compared with the results from experiments and mean-field approach. As demonstrated in fcc Ni, it is found that the magnetic thermodynamics containing anomalies stems from the magnetic configurational entropy caused by the competition of various magnetic states.

Bibliography

Shang, S.-L., Saal, J. E., Mei, Z.-G., Wang, Y., & Liu, Z.-K. (2010). Magnetic thermodynamics of fcc Ni from first-principles partition function approach. Journal of Applied Physics, 108(12).

Authors 5

Shun-Li Shang (first)
James E. Saal (additional)
Zhi-Gang Mei (additional)
Yi Wang (additional)
Zi-Kui Liu (additional)

References 30 Referenced 34

10.1103/Physics.1.28 / Phys. (2008)
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10.1016/j.commatsci.2009.12.006 / Comput. Mater. Sci. (2010)
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J. E. Saal, Ph.D. thesis, Pennsylvania State University, 2010.
10.1103/PhysRevB.77.064113 / Phys. Rev. B (2008)
10.1021/ja0631246 / J. Am. Chem. Soc. (2007)
10.1103/PhysRevB.59.1758 / Phys. Rev. B (1999)
10.1103/PhysRevLett.77.3865 / Phys. Rev. Lett. (1996)
10.1103/PhysRevB.54.11169 / Phys. Rev. B (1996)
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10.1103/PhysRevB.49.16223 / Phys. Rev. B (1994)
{'volume-title': 'Pearson’s Handbook of Crystallographic Data for Intermetallic Phases', 'year': '1991', 'key': '2023070418104023800_c23'} / Pearson’s Handbook of Crystallographic Data for Intermetallic Phases (1991)
{'volume-title': 'Single Crystal Elastic Constants and Calculated Aggregate Properties: A Handbook', 'year': '1971', 'key': '2023070418104023800_c24'} / Single Crystal Elastic Constants and Calculated Aggregate Properties: A Handbook (1971)
{'volume-title': 'Properties of Selected Ferrous Alloying Elements', 'year': '1989', 'key': '2023070418104023800_c25'} / Properties of Selected Ferrous Alloying Elements (1989)
10.1103/PhysRevB.64.174402 / Phys. Rev. B (2001)
{'volume-title': 'Effective Field Theory of Magnetism', 'year': '1966', 'key': '2023070418104023800_c27'} / Effective Field Theory of Magnetism (1966)
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10.1103/PhysRevLett.94.107204 / Phys. Rev. Lett. (2005)
10.1103/PhysRevB.6.4250 / Phys. Rev. B (1972)

Dates

Type	When
Created	14 years, 8 months ago (Dec. 24, 2010, 4:54 p.m.)
Deposited	2 years, 1 month ago (July 4, 2023, 7:19 p.m.)
Indexed	1 month ago (July 30, 2025, 6:55 a.m.)
Issued	14 years, 8 months ago (Dec. 15, 2010)
Published	14 years, 8 months ago (Dec. 15, 2010)
Published Online	14 years, 8 months ago (Dec. 23, 2010)
Published Print	14 years, 8 months ago (Dec. 15, 2010)

Funders 0

None

BibTeX

@article{Shang_2010, title={Magnetic thermodynamics of fcc Ni from first-principles partition function approach}, volume={108}, ISSN={1089-7550}, url={http://dx.doi.org/10.1063/1.3524480}, DOI={10.1063/1.3524480}, number={12}, journal={Journal of Applied Physics}, publisher={AIP Publishing}, author={Shang, Shun-Li and Saal, James E. and Mei, Zhi-Gang and Wang, Yi and Liu, Zi-Kui}, year={2010}, month=dec }

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