skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Magnetic Materials at finite Temperatures: thermodynamics and combined spin and molecular dynamics derived from first principles calculations

Journal Article · · Journal of Physics. Conference Series
 [1];  [2];  [2];  [3];  [4];  [5]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). National Center for Computational Sciences
  2. Univ. of Georgia, Athens, GA (United States). Center for Simulational Physics
  3. Univ. of North Carolina, Asheville, NC (United States). Dept. of Physics
  4. Univ. of Tennessee, Oak Ridge, TN (United States). National Inst. for Computational Sciences
  5. Florida State Univ., Tallahassee, FL (United States). Dept. of Physics
+ Show Author Affiliations

We present a unified approach to describe the combined behavior of the atomic and magnetic degrees of freedom in magnetic materials. Using Monte Carlo simulations directly combined with first principles the Curie temperature can be obtained ab initio in good agreement with experimental values. The large scale constrained first principles calculations have been used to construct effective potentials for both the atomic and magnetic degrees of freedom that allow the unified study of influence of phonon-magnon coupling on the thermodynamics and dynamics of magnetic systems. The MC calculations predict the specific heat of iron in near perfect agreement with experimental results from 300K to above Tc and allow the identification of the importance of the magnon-phonon interaction at the phase-transition. Further Molecular Dynamics and Spin Dynamics calculations elucidate the dynamics of this coupling and open the potential for quantitative and predictive descriptions of dynamic structure factors in magnetic materials using first principles derived simulations.

Research Organization:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
Sponsoring Organization:
USDOE Office of Science (SC)
Grant/Contract Number:
AC05-00OR22725
OSTI ID:
1567385
Journal Information:
Journal of Physics. Conference Series, Vol. 640; ISSN 1742-6588
Publisher:
IOP PublishingCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 3 works
Citation information provided by
Web of Science

References (29)

Constrained density functional theory for first principles spin dynamics journal April 1999
Thermophysical properties of some key solids: An update journal September 1997
Phonon-magnon interactions in body centered cubic iron: A combined molecular and spin dynamics study journal May 2014
Development of new interatomic potentials appropriate for crystalline and liquid iron journal December 2003
Fast spin dynamics algorithms for classical spin systems journal June 1998
Towards a constrained local moment model for first principles spin dynamics journal November 1998
First principles calculation of finite temperature magnetism in Fe and Fe 3 C journal April 2011
Effect of longitudinal degree of freedom of magnetic moment in body-centered-cubic iron journal May 2013
Determining the density of states for classical statistical models: A random walk algorithm to produce a flat histogram journal October 2001
First-principles calculation of the magnetocrystalline anisotropy energy of iron, cobalt, and nickel journal June 1990
First-principles theory of surface magnetocrystalline anisotropy and the diatomic-pair model journal June 1993
A simple empirical N -body potential for transition metals journal July 1984
Rescaled Monte Carlo approach for magnetic systems: Ab initio thermodynamics of bcc iron journal April 2010
The Massively Parallel O[N] LSMS-Method: Alloy Energies and Non-Collinear Magnetism journal January 1995
Combined molecular dynamics-spin dynamics simulations of bcc iron journal March 2014
Dynamical temperature for spin systems journal April 2000
A ‘magnetic’ interatomic potential for molecular dynamics simulations journal October 2005
Large-scale simulation of the spin-lattice dynamics in ferromagnetic iron journal July 2008
Algorithm for Molecular Dynamics Simulations of Spin Liquids journal January 2001
Efficient, Multiple-Range Random Walk Algorithm to Calculate the Density of States journal March 2001
Effect of lattice vibrations on magnetic phase transition in bcc iron journal December 2012
The Magnetization of Pure Iron and Nickel journal March 1971
Order- N Multiple Scattering Approach to Electronic Structure Calculations journal October 1995
Specific heat and resistivity of iron near its Curie point journal May 1974
Million-atom molecular dynamics simulations of magnetic iron journal February 2007
Simple Models of Magnetism book January 2008
The fluctuation-dissipation theorem journal January 1966
Magnetocrystalline anisotropy energy of transition-metal thin films: A nonperturbative theory journal August 1997
Magnetic anisotropy of monoatomic iron chains embedded in copper journal March 2002

Similar Records

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
Computer Science
Physics