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Title: 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:
 [1]; ORCiD logo [2];  [3]; ORCiD logo [2];  [1]
  1. Univ. of Georgia, Athens, GA (United States). Center for Simulational Physics
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  3. 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) (SC-27); 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. doi: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. doi: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 = {2017},
month = {11}
}

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