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

Shun Li Shang, James E. Saal, Zhi Gang Mei, Yi Wang, Zi Kui Liu

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Abstract

Exploration of longstanding issues in magnetic materials, for example the nature of Curie/Ńel 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.

Original languageEnglish (US)
Article number123514
JournalJournal of Applied Physics
Volume108
Issue number12
DOIs
StatePublished - Dec 15 2010

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All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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