Combined molecular and spin dynamics simulation of bcc iron with lattice vacancies
Abstract
By using an atomistic model that treats both translational and spin degrees of freedom, we have performed combined molecular and spin dynamics simulations to study dynamic properties of BCC iron with varying vacancy concentrations. Atomic interactions are described by an empirical many-body potential while spin interactions are handled with a Heisenberg-like Hamiltonian with a coordinate dependent exchange interaction. By calculating the Fourier transform of spatial and temporal correlation functions, vibrational and magnetic excitations have been studied. The creation of vacancies in the material has shown splitting of the characteristic transverse spin-wave excitations, indicating the production of additional excitation modes. By merging two vacancies to form a nearest neighbor pair, we find that these modes become more distinct. Investigation of longitudinal spin-wave excitations reveals interactions between constituent components of the split transverse excitations.
- Authors:
-
- Univ. of Georgia, Athens, GA (United States). Center for Simulational Physics
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Mississippi State Univ., Mississippi State, MS (United States). Dept. of Physics and Astronomy
- Publication Date:
- Research Org.:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
- Sponsoring Org.:
- USDOE Office of Science (SC), Workforce Development for Teachers and Scientists (WDTS); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
- OSTI Identifier:
- 1474463
- Grant/Contract Number:
- AC05-00OR22725; SC0014664
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Physics. Conference Series
- Additional Journal Information:
- Journal Volume: 921; Journal Issue: 1; Journal ID: ISSN 1742-6588
- Publisher:
- IOP Publishing
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 74 ATOMIC AND MOLECULAR PHYSICS
Citation Formats
Mudrick, Mark, Eisenbach, Markus, Perera, Dilina, Stocks, George Malcolm, and Landau, David P. Combined molecular and spin dynamics simulation of bcc iron with lattice vacancies. United States: N. p., 2017.
Web. doi:10.1088/1742-6596/921/1/012007.
Mudrick, Mark, Eisenbach, Markus, Perera, Dilina, Stocks, George Malcolm, & Landau, David P. Combined molecular and spin dynamics simulation of bcc iron with lattice vacancies. United States. https://doi.org/10.1088/1742-6596/921/1/012007
Mudrick, Mark, Eisenbach, Markus, Perera, Dilina, Stocks, George Malcolm, and Landau, David P. Wed .
"Combined molecular and spin dynamics simulation of bcc iron with lattice vacancies". United States. https://doi.org/10.1088/1742-6596/921/1/012007. https://www.osti.gov/servlets/purl/1474463.
@article{osti_1474463,
title = {Combined molecular and spin dynamics simulation of bcc iron with lattice vacancies},
author = {Mudrick, Mark and Eisenbach, Markus and Perera, Dilina and Stocks, George Malcolm and Landau, David P.},
abstractNote = {By using an atomistic model that treats both translational and spin degrees of freedom, we have performed combined molecular and spin dynamics simulations to study dynamic properties of BCC iron with varying vacancy concentrations. Atomic interactions are described by an empirical many-body potential while spin interactions are handled with a Heisenberg-like Hamiltonian with a coordinate dependent exchange interaction. By calculating the Fourier transform of spatial and temporal correlation functions, vibrational and magnetic excitations have been studied. The creation of vacancies in the material has shown splitting of the characteristic transverse spin-wave excitations, indicating the production of additional excitation modes. By merging two vacancies to form a nearest neighbor pair, we find that these modes become more distinct. Investigation of longitudinal spin-wave excitations reveals interactions between constituent components of the split transverse excitations.},
doi = {10.1088/1742-6596/921/1/012007},
journal = {Journal of Physics. Conference Series},
number = 1,
volume = 921,
place = {United States},
year = {Wed Nov 01 00:00:00 EDT 2017},
month = {Wed Nov 01 00:00:00 EDT 2017}
}
Web of Science
Works referenced in this record:
Spin-dynamics simulations of the magnetic dynamics of and direct comparison with experiment
journal, January 2000
- Tsai, Shan-Ho; Bunker, Alex; Landau, D. P.
- Physical Review B, Vol. 61, Issue 1
Collective dynamics in atomistic models with coupled translational and spin degrees of freedom
journal, January 2017
- Perera, Dilina; Nicholson, Don M.; Eisenbach, Markus
- Physical Review B, Vol. 95, Issue 1
Spin-dynamics study of the classical ferromagnetic XY chain
journal, April 1990
- Gerling, R. W.; Landau, D. P.
- Physical Review B, Vol. 41, Issue 10
Temperature dependence of the magnetic excitations in iron
journal, April 1975
- Lynn, J. W.
- Physical Review B, Vol. 11, Issue 7
Longitudinal Magnetic Excitations in Classical Spin Systems
journal, September 2000
- Bunker, Alex; Landau, D. P.
- Physical Review Letters, Vol. 85, Issue 12
Reinventing atomistic magnetic simulations with spin-orbit coupling
journal, February 2016
- Perera, Dilina; Eisenbach, Markus; Nicholson, Don M.
- Physical Review B, Vol. 93, Issue 6
Large-scale simulation of the spin-lattice dynamics in ferromagnetic iron
journal, July 2008
- Ma, Pui-Wai; Woo, C. H.; Dudarev, S. L.
- Physical Review B, Vol. 78, Issue 2
Algorithm for Molecular Dynamics Simulations of Spin Liquids
journal, January 2001
- Omelyan, I. P.; Mryglod, I. M.; Folk, R.
- Physical Review Letters, Vol. 86, Issue 5
Spin-wave multiple excitations in nanoscale classical Heisenberg antiferromagnets
journal, February 2015
- Hou, Zhuofei; Landau, D. P.; Stocks, G. M.
- Physical Review B, Vol. 91, Issue 6
Effect of lattice vibrations on magnetic phase transition in bcc iron
journal, December 2012
- Yin, Junqi; Eisenbach, Markus; Nicholson, Don M.
- Physical Review B, Vol. 86, Issue 21
Hydrogen-vacancy interaction in tungsten
journal, December 1991
- Fransens, J. R.; Keriem, M. S. Abd El; Pleiter, F.
- Journal of Physics: Condensed Matter, Vol. 3, Issue 49
A ‘magnetic’ interatomic potential for molecular dynamics simulations
journal, October 2005
- Dudarev, S. L.; Derlet, P. M.
- Journal of Physics: Condensed Matter, Vol. 17, Issue 44