Skip to main content
OSTI.GOVU.S. Department of Energy Office of Scientific and Technical Information
U.S. Department of Energy
Office of Scientific and Technical Information
 

Spin-lattice dynamics of surface vs core magnetization in Fe nanoparticles

Journal Article · · Applied Physics Letters
DOI:https://doi.org/10.1063/5.0055606· OSTI ID:1817708
 [1];  [2];  [1];  [3];  [4];  [2]
  1. Univ. de Mendoza (Argentina)
  2. Univ. Kaiserslautern (Germany)
  3. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
  4. Universidad de Mendoza (Argentina); Universidad Major, Santiago (Chile)
+ Show Author Affiliations

Magnetization of clusters is often simulated using atomistic spin dynamics for a fixed lattice. Coupled spinlattice dynamics simulations of the magnetization of nanoparticles have up to now neglected the change in the size of the atomic magnetic moments near surfaces. We show that the introduction of variable magnetic moments leads to a better description of experimental data for the magnetization of small Fe nanoparticles. To this end we divide atoms into a surface-near shell and a core with bulk properties. Here, it is demonstrated that both the magnitude of the shell magnetic moment and the exchange interactions need to be modified to obtain a fair representation of the experimental data. This allows for a reasonable description of the average magnetic moment versus cluster size, and also the cluster magnetization versus temperature.

Research Organization:
Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)
Sponsoring Organization:
USDOE National Nuclear Security Administration (NNSA); German Research Foundation (DFG)
Grant/Contract Number:
NA0003525
OSTI ID:
1817708
Alternate ID(s):
OSTI ID: 1806363
Report Number(s):
SAND--2021-8891J; 697603
Journal Information:
Applied Physics Letters, Journal Name: Applied Physics Letters Journal Issue: 1 Vol. 119; ISSN 0003-6951
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English

References (51)

Structural Relaxation and Crystalline Phase Effects on the Exchange Bias Phenomenon in FeF 2 /Fe Core/Shell Nanoparticles journal July 2020
Magnetic Nanocomposites: A New Perspective in Catalysis journal April 2010
Fast Parallel Algorithms for Short-Range Molecular Dynamics journal March 1995
Surface effects in nanoparticles: application to maghemite -Fe O journal April 2000
Heat capacity of superfine oxides of iron under applied magnetic fields journal June 2008
Nanocrystalline soft magnetic materials journal July 1992
Magnetic nanoparticles journal October 1999
Magnetic instability criterion for spin–lattice systems journal February 2015
Pattern transformation induced by elastic instability of metallic porous structures journal February 2019
SPILADY: A parallel CPU and GPU code for spin–lattice magnetic molecular dynamics simulations journal October 2016
The study of entropy change and magnetocaloric response in magnetic nanoparticles via heat capacity measurements journal February 2018
Massively parallel symplectic algorithm for coupled magnetic spin dynamics and molecular dynamics journal November 2018
Temperature-dependent Heisenberg exchange coupling constants from linking electronic-structure calculations and Monte Carlo simulations journal February 2012
Million-atom molecular dynamics simulations of magnetic iron journal February 2007
Embedded-atom potential for Fe and its application to self-diffusion on Fe(100) journal May 2006
BCC Fe surface and cluster magnetism using a magnetic potential journal August 2007
Exploring the Magnetic Properties of Cobalt-Ferrite Nanoparticles for the Development of a Rare-Earth-Free Permanent Magnet journal May 2015
Improving the Heating Efficiency of Iron Oxide Nanoparticles by Tuning Their Shape and Size journal January 2018
Unraveling Finite Size Effects on Magnetic Properties of Cobalt Nanoparticles journal January 2019
Size-Dependent Heating of Magnetic Iron Oxide Nanoparticles journal June 2017
Machine-learning-assisted insight into spin ice Dy2Ti2O7 journal February 2020
Molecular Dynamics Simulations of Melting Iron Nanoparticles with/without Defects Using a Reaxff Reactive Force Field journal February 2020
Shape memory effects and pseudoelasticity in bcc metallic nanowires journal December 2010
Switching times of nanoscale FePt: Finite size effects on the linear reversal mechanism journal April 2015
Temperature dependence of 180° domain wall width in iron and nickel films analyzed using electron holography journal November 2018
Magnetic structure of [0 0 1] tilt grain boundaries in bcc Fe studied via magnetic potentials journal August 2017
Applications of magnetic nanoparticles in biomedicine journal June 2003
Characterization of iron ferromagnetism by the local atomic volume: from three-dimensional structures to isolated atoms journal February 2014
Atomistic simulation of phonon and magnon thermal transport across the ferromagnetic-paramagnetic transition journal June 2020
Size- and temperature-dependent magnetization of iron nanoclusters journal November 2020
Spin-lattice model for cubic crystals journal March 2021
Magnetic transitions in bcc vanadium, chromium, manganese, and iron journal May 1988
Size and structural dependence of the magnetic properties of small 3 d -transition-metal clusters journal October 1989
Spin dynamics in magnets: Equation of motion and finite temperature effects journal July 1996
Interface magnetism of 3 d transition metals journal March 1999
Ab initio full-potential study of the structural and magnetic phase stability of iron journal August 1999
Finite-size and surface effects in maghemite nanoparticles:  Monte Carlo simulations journal April 2001
Ab initio calculations of exchange interactions, spin-wave stiffness constants, and Curie temperatures of Fe, Co, and Ni journal October 2001
Magnetic structure of free iron clusters compared to iron crystal surfaces journal November 2004
Spin dynamics of magnetic nanoparticles: Beyond Brown’s theory journal November 2005
Effective anisotropies and energy barriers of magnetic nanoparticles with Néel surface anisotropy journal August 2007
Pressure dependence of the Curie temperature in bcc iron studied by ab initio simulations journal May 2009
Exchange interaction function for spin-lattice coupling in bcc iron journal October 2010
Dynamic simulation of structural phase transitions in magnetic iron journal September 2017
Effect of size on the magnetic properties and crystal structure of magnetically frustrated DyMn 2 O 5 nanoparticles journal August 2018
General method for atomistic spin-lattice dynamics with first-principles accuracy journal March 2019
Spirit : Multifunctional framework for atomistic spin simulations journal June 2019
Interatomic Exchange Interactions for Finite-Temperature Magnetism and Nonequilibrium Spin Dynamics journal September 2013
Magnetic moments of iron clusters with 25 to 700 atoms and their dependence on temperature journal December 1993
Magnetic Anisotropy of 3 d Transition-Metal Clusters journal July 1995
Ultrafine metallic Fe nanoparticles: synthesis, structure and magnetism journal January 2010

Similar Records

Monodispersed core-shell Fe3O4@Au nanoparticles
Journal Article · Wed Dec 14 23:00:00 EST 2005 · Journal of Physical Chemistry B: Materials, Surfaces, Interfaces, amp Biophysical · OSTI ID:876992
Tuning exchange bias in Fe/γ-Fe{sub 2}O{sub 3} core-shell nanoparticles: Impacts of interface and surface spins
Journal Article · Sun Feb 16 23:00:00 EST 2014 · Applied Physics Letters · OSTI ID:22283125

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
magnetization
molecular dynamics
nanoparticle
spin dynamics