First principles calculation of finite temperature magnetism in Fe and Fe3C

M. Eisenbach; D. M. Nicholson; A. Rusanu; G. Brown

doi:10.1063/1.3562218

First principles calculation of finite temperature magnetism in Fe and Fe₃C

M. Eisenbach, D. M. Nicholson, A. Rusanu, G. Brown

Advanced Computing for Chemistry and Mat

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25 Scopus citations

Abstract

Density functional calculations have proven to be a useful tool in the study of ground state properties of many materials. The investigation of finite temperature magnetism, on the other hand, has to rely usually on the usage of empirical models that allow the large number of evaluations of the systems Hamiltonian that are required to obtain the phase space sampling needed to obtain the free energy, specific heat, magnetization, susceptibility, and other quantities as function of temperature. We have demonstrated a solution to this problem that harnesses the computational power of today's large massively parallel computers by combining a classical Wang-Landau Monte-Carlo calculation [F. Wang and D. P. Landau, Phys. Rev. Lett. 86, 2050 (2001)] with our first principles multiple scattering electronic structure code [Y. Wang, Phys. Rev. Lett. 75, 2867 (1995)] that allows the energy calculation of constrained magnetic states [M. Eisenbach, Proceedings of the Conference on High Performance Computing, Networking, Storage and Analysis (ACM, New York, 2009)]. We present our calculations of finite temperature properties of Fe and Fe₃C using this approach and we find the Curie temperatures to be 980 and 425K, respectively.

Original language	English
Article number	07E138
Journal	Journal of Applied Physics
Volume	109
Issue number	7
DOIs	https://doi.org/10.1063/1.3562218
State	Published - Apr 1 2011

Funding

This work was conducted at Oak Ridge National Laboratory (ORNL), which is managed by UT-Battelle for the U.S. Department of Energy (U.S. DOE) under Contract No. DE-AC05-00OR22725 and sponsored in parts by the Center for Nanophase Material Sciences, Scientific User Facilities Division, the Center for Defect Physics, an Energy Frontier Research Center funded by the U.S. DOE Office of Basic Energy Sciences, and by the U.S. DOE Office of Energy Efficiency and Renewable Energy, Industrial Technologies Program. This research used resources of the Oak Ridge Leadership Computing Facility at ORNL, which is supported by the U.S. DOE, Office of Science.

Funders	Funder number
Center for Defect Physics
Center for Nanophase Material Sciences
U.S. DOE Office of Basic Energy Sciences
U.S. DOE Office of Energy Efficiency and Renewable Energy, Industrial Technologies Program
U.S. Department of Energy	DE-AC05-00OR22725
Office of Science
Oak Ridge National Laboratory
UT-Battelle

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abstract = "Density functional calculations have proven to be a useful tool in the study of ground state properties of many materials. The investigation of finite temperature magnetism, on the other hand, has to rely usually on the usage of empirical models that allow the large number of evaluations of the systems Hamiltonian that are required to obtain the phase space sampling needed to obtain the free energy, specific heat, magnetization, susceptibility, and other quantities as function of temperature. We have demonstrated a solution to this problem that harnesses the computational power of today's large massively parallel computers by combining a classical Wang-Landau Monte-Carlo calculation [F. Wang and D. P. Landau, Phys. Rev. Lett. 86, 2050 (2001)] with our first principles multiple scattering electronic structure code [Y. Wang, Phys. Rev. Lett. 75, 2867 (1995)] that allows the energy calculation of constrained magnetic states [M. Eisenbach, Proceedings of the Conference on High Performance Computing, Networking, Storage and Analysis (ACM, New York, 2009)]. We present our calculations of finite temperature properties of Fe and Fe3C using this approach and we find the Curie temperatures to be 980 and 425K, respectively.",

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First principles calculation of finite temperature magnetism in Fe and Fe₃C

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