Collective dynamics in atomistic models with coupled translational and spin degrees of freedom

Perera, Dilina; Nicholson, Don M.; Eisenbach, Markus; Stocks, G. Malcolm; Landau, David P.

doi:10.1103/PhysRevB.95.014431

Title: Collective dynamics in atomistic models with coupled translational and spin degrees of freedom

Journal Article · 25 January 2017 · Physical Review B

DOI: https://doi.org/10.1103/PhysRevB.95.014431 · OSTI ID:1346687

Perera, Dilina ^[1]; Nicholson, Don M. ^[2]; Eisenbach, Markus ^[3]; Stocks, G. Malcolm ^[3]; Landau, David P. ^[4]

Univ. of Georgia, Athens, GA (United States). Center for Simulational Physics; Mississippi State Univ., Mississippi State, MS (United States). Dept. of Physics and Astronomy
Univ. of North Carolina, Asheville, NC (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Univ. of Georgia, Athens, GA (United States). Center for Simulational Physics

When using an atomistic model that simultaneously treats the dynamics of translational and spin degrees of freedom, we perform combined molecular and spin dynamics simulations to investigate the mutual influence of the phonons and magnons on their respective frequency spectra and lifetimes in ferromagnetic bcc iron. Furthermore, by calculating the Fourier transforms of the space- and time-displaced correlation functions, the characteristic frequencies and the linewidths of the vibrational and magnetic excitation modes were determined. A comparison of the results with that of the stand-alone molecular dynamics and spin dynamics simulations reveals that the dynamic interplay between the phonons and magnons leads to a shift in the respective frequency spectra and a decrease in the lifetimes. Moreover, in the presence of lattice vibrations, additional longitudinal magnetic excitations were observed with the same frequencies as the longitudinal phonons.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Energy Frontier Research Centers (EFRC) (United States). Center for Defect Physics in Structural Materials (CDP)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1346687

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 1 Vol. 95; ISSN 2469-9950; ISSN PRBMDO

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (73)

Million-Atom Molecular Dynamics Simulations of Magnetic Iron Derlet, P. M.; Dudarev, S. L. ChemInform, Vol. 38, Issue 47 https://doi.org/10.1002/chin.200747219	journal	November 2007
Lattice vibrations in iron at 296°K Brockhouse, B. N.; Abou-Helal, H. E.; Hallman, E. D. Solid State Communications, Vol. 5, Issue 4 https://doi.org/10.1016/0038-1098(67)90258-X	journal	April 1967
The art of molecular dynamics simulation Drew, M. G. B. Computers & Chemistry, Vol. 20, Issue 4 https://doi.org/10.1016/0097-8485(96)00006-x	journal	August 1996
Itinerant electron magnetism Moriya, Tôru Journal of Magnetism and Magnetic Materials, Vol. 31-34 https://doi.org/10.1016/0304-8853(83)90139-7	journal	February 1983
Fast spin dynamics algorithms for classical spin systems Krech, M.; Bunker, Alex; Landau, D. P. Computer Physics Communications, Vol. 111, Issue 1-3 https://doi.org/10.1016/S0010-4655(98)00009-5	journal	June 1998
Self diffusion anomaly in ferromagnetic metals: A density-functional-theory investigation of magnetically ordered and disordered Fe and Co Ding, Hong; Razumovskiy, Vsevolod I.; Asta, Mark Acta Materialia, Vol. 70 https://doi.org/10.1016/j.actamat.2014.01.025	journal	May 2014
Spin-lattice dynamics study of vacancy formation and migration in ferromagnetic BCC iron Wen, Haohua; Ma, Pui-Wai; Woo, C. H. Journal of Nuclear Materials, Vol. 440, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2013.05.054	journal	September 2013
Temperature dependence of enthalpies and entropies of formation and migration of mono-vacancy in BCC iron Wen, Haohua; Woo, C. H. Journal of Nuclear Materials, Vol. 455, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2014.03.025	journal	December 2014
Million-atom molecular dynamics simulations of magnetic iron Derlet, P.; Dudarev, S. Progress in Materials Science, Vol. 52, Issue 2-3 https://doi.org/10.1016/j.pmatsci.2006.10.011	journal	February 2007
Vibrational thermodynamics of materials Fultz, Brent Progress in Materials Science, Vol. 55, Issue 4 https://doi.org/10.1016/j.pmatsci.2009.05.002	journal	May 2010
The Art of Molecular Dynamics Simulation Shpakov, Vladimir P. Materials Research Bulletin, Vol. 35, Issue 4 https://doi.org/10.1016/s0025-5408(00)00239-7	journal	March 2000
The Art of Molecular Dynamics Simulation Rapaport, D. C. https://doi.org/10.1017/CBO9780511816581	book	January 2004
Phonon properties of graphene derived from molecular dynamics simulations Koukaras, Emmanuel N.; Kalosakas, George; Galiotis, Costas Scientific Reports, Vol. 5, Issue 1 https://doi.org/10.1038/srep12923	journal	August 2015
Molecular dynamics study of structural, mechanical, and vibrational properties of crystalline and amorphous Ga1−xInxAs alloys Branicio, Paulo S.; Rino, Jose P.; Shimojo, Fuyuki Journal of Applied Physics, Vol. 94, Issue 6 https://doi.org/10.1063/1.1601691	journal	September 2003
Equation of State Calculations by Fast Computing Machines Metropolis, Nicholas; Rosenbluth, Arianna W.; Rosenbluth, Marshall N. The Journal of Chemical Physics, Vol. 21, Issue 6 https://doi.org/10.1063/1.1699114	journal	June 1953
Domain size effects in molecular dynamics simulation of phonon transport in silicon Sun, Lin; Murthy, Jayathi Y. Applied Physics Letters, Vol. 89, Issue 17 https://doi.org/10.1063/1.2364062	journal	October 2006
Measurements of the magnetic excitations above T _c in iron and nickel (invited) Mook, H. A.; Lynn, J. W. Journal of Applied Physics, Vol. 57, Issue 8 https://doi.org/10.1063/1.335196	journal	April 1985
Lattice dynamics and vibrational spectra of polythiophene. I. Oligomers and polymer Lopez Navarrete, J. T.; Zerbi, G. The Journal of Chemical Physics, Vol. 94, Issue 2 https://doi.org/10.1063/1.459986	journal	January 1991
Phonon-magnon interactions in body centered cubic iron: A combined molecular and spin dynamics study Perera, Dilina; Landau, David P.; Nicholson, Don M. Journal of Applied Physics, Vol. 115, Issue 17 https://doi.org/10.1063/1.4863488	journal	May 2014
Spin-lattice dynamics simulation of external field effect on magnetic order of ferromagnetic iron Chui, C. P.; Zhou, Yan AIP Advances, Vol. 4, Issue 3 https://doi.org/10.1063/1.4869023	journal	March 2014
Investigating the magnetovolume effect in isotropic body-centered-cubic iron using spin-lattice dynamics simulations Chui, C. P.; Zhou, Yan AIP Advances, Vol. 4, Issue 8 https://doi.org/10.1063/1.4893469	journal	August 2014
Itinerant electron magnetism Shimizu, M. Reports on Progress in Physics, Vol. 44, Issue 4 https://doi.org/10.1088/0034-4885/44/4/001	journal	April 1981
Spin dynamics simulations of classical ferro- and antiferromagnetic model systems: comparison with theory and experiment Landau, D. P.; Krech, M. Journal of Physics: Condensed Matter, Vol. 11, Issue 18, p. R179-R213 https://doi.org/10.1088/0953-8984/11/18/201	journal	January 1999
A ‘magnetic’ interatomic potential for molecular dynamics simulations Dudarev, S. L.; Derlet, P. M. Journal of Physics: Condensed Matter, Vol. 17, Issue 44 https://doi.org/10.1088/0953-8984/17/44/003	journal	October 2005
A `magnetic' interatomic potential for molecular dynamics simulations. L., Dudarev S.; M., Derlet P. Journal of Physics: Condensed Matter, Vol. 19, Issue 23 https://doi.org/10.1088/0953-8984/19/23/239001	journal	May 2007
Combined molecular dynamics-spin dynamics simulations of bcc iron Perera, Dilina; Landau, David P.; Nicholson, Don M. Journal of Physics: Conference Series, Vol. 487 https://doi.org/10.1088/1742-6596/487/1/012007	journal	March 2014
Scattering of Neutrons by an Anharmonic Crystal Maradudin, A. A.; Fein, A. E. Physical Review, Vol. 128, Issue 6 https://doi.org/10.1103/PhysRev.128.2589	journal	December 1962
Phonon Dispersion Relation for Iron Minkiewicz, V. J.; Shirane, G.; Nathans, R. Physical Review, Vol. 162, Issue 3 https://doi.org/10.1103/PhysRev.162.528	journal	October 1967
Critical and Spin-Wave Scattering of Neutrons from Iron Collins, M. F.; Minkiewicz, V. J.; Nathans, R. Physical Review, Vol. 179, Issue 2 https://doi.org/10.1103/PhysRev.179.417	journal	March 1969
Spin Motions in a Classical Ferromagnet Watson, R. E.; Blume, M.; Vineyard, G. H. Physical Review, Vol. 181, Issue 2 https://doi.org/10.1103/PhysRev.181.811	journal	May 1969
Temperature dependence of the magnetic excitations in iron Lynn, J. W. Physical Review B, Vol. 11, Issue 7 https://doi.org/10.1103/PhysRevB.11.2624	journal	April 1975
Spin-dynamics study of the classical ferromagnetic XY chain Gerling, R. W.; Landau, D. P. Physical Review B, Vol. 41, Issue 10 https://doi.org/10.1103/PhysRevB.41.7139	journal	April 1990
Phonon dispersion of the bcc phase of group-IV metals. I. bcc titanium Petry, W.; Heiming, A.; Trampenau, J. Physical Review B, Vol. 43, Issue 13 https://doi.org/10.1103/PhysRevB.43.10933	journal	May 1991
Phonon dispersion of the bcc phase of group-IV metals. II. bcc zirconium, a model case of dynamical precursors of martensitic transitions Heiming, A.; Petry, W.; Trampenau, J. Physical Review B, Vol. 43, Issue 13 https://doi.org/10.1103/PhysRevB.43.10948	journal	May 1991
Spin-dynamics study of the dynamic critical behavior of the three-dimensional classical Heisenberg ferromagnet Chen, Kun; Landau, D. P. Physical Review B, Vol. 49, Issue 5 https://doi.org/10.1103/PhysRevB.49.3266	journal	February 1994
Effect of topological disorder on the itinerant magnetism of Fe and Co Sabiryanov, R. F.; Bose, S. K.; Mryasov, O. N. Physical Review B, Vol. 51, Issue 14 https://doi.org/10.1103/PhysRevB.51.8958	journal	April 1995
Magnetically induced crystal structure and phase stability in Fe 1 − c Co c Abrikosov, I. A.; James, P.; Eriksson, O. Physical Review B, Vol. 54, Issue 5 https://doi.org/10.1103/PhysRevB.54.3380	journal	August 1996
Martensite-austenite transition and phonon dispersion curves of Fe 1 − x Ni x studied by molecular-dynamics simulations Meyer, R.; Entel, P. Physical Review B, Vol. 57, Issue 9 https://doi.org/10.1103/PhysRevB.57.5140	journal	March 1998
*Ab initio* study of the martensitic bcc-hcp transformation in iron Ekman, Mathias; Sadigh, Babak; Einarsdotter, Kristin Physical Review B, Vol. 58, Issue 9 https://doi.org/10.1103/PhysRevB.58.5296	journal	September 1998
Ab initio full-potential study of the structural and magnetic phase stability of iron Herper, H. C.; Hoffmann, E.; Entel, P. Physical Review B, Vol. 60, Issue 6 https://doi.org/10.1103/PhysRevB.60.3839	journal	August 1999
Spin-dynamics simulations of the magnetic dynamics of RbMnF 3 and direct comparison with experiment Tsai, Shan-Ho; Bunker, Alex; Landau, D. P. Physical Review B, Vol. 61, Issue 1 https://doi.org/10.1103/PhysRevB.61.333	journal	January 2000
Collective dynamic properties in simple crystals: Influence of the structural disorder Anento, N.; Padró, J. A. Physical Review B, Vol. 70, Issue 22 https://doi.org/10.1103/PhysRevB.70.224211	journal	December 2004
Non-Fourier heat conduction in a single-walled carbon nanotube: Classical molecular dynamics simulations Shiomi, Junichiro; Maruyama, Shigeo Physical Review B, Vol. 73, Issue 20 https://doi.org/10.1103/PhysRevB.73.205420	journal	May 2006
Large-scale simulation of the spin-lattice dynamics in ferromagnetic iron Ma, Pui-Wai; Woo, C. H.; Dudarev, S. L. Physical Review B, Vol. 78, Issue 2 https://doi.org/10.1103/PhysRevB.78.024434	journal	July 2008
Longitudinal magnetic fluctuations in Langevin spin dynamics Ma, Pui-Wai; Dudarev, S. L. Physical Review B, Vol. 86, Issue 5 https://doi.org/10.1103/PhysRevB.86.054416	journal	August 2012
Effect of lattice vibrations on magnetic phase transition in bcc iron Yin, Junqi; Eisenbach, Markus; Nicholson, Don M. Physical Review B, Vol. 86, Issue 21 https://doi.org/10.1103/PhysRevB.86.214423	journal	December 2012
Dynamic magnetocaloric effect in bcc iron and hcp gadolinium Ma, Pui-Wai; Dudarev, S. L. Physical Review B, Vol. 90, Issue 2 https://doi.org/10.1103/PhysRevB.90.024425	journal	July 2014
Magnon thermal mean free path in yttrium iron garnet Boona, Stephen R.; Heremans, Joseph P. Physical Review B, Vol. 90, Issue 6 https://doi.org/10.1103/PhysRevB.90.064421	journal	August 2014
Spin-wave multiple excitations in nanoscale classical Heisenberg antiferromagnets Hou, Zhuofei; Landau, D. P.; Stocks, G. M. Physical Review B, Vol. 91, Issue 6 https://doi.org/10.1103/PhysRevB.91.064417	journal	February 2015
Reinventing atomistic magnetic simulations with spin-orbit coupling Perera, Dilina; Eisenbach, Markus; Nicholson, Don M. Physical Review B, Vol. 93, Issue 6 https://doi.org/10.1103/PhysRevB.93.060402	journal	February 2016
Hubbard-like Hamiltonians for interacting electrons in s , p , and d orbitals Coury, M. E. A.; Dudarev, S. L.; Foulkes, W. M. C. Physical Review B, Vol. 93, Issue 7 https://doi.org/10.1103/PhysRevB.93.075101	journal	February 2016
Dynamical temperature for spin systems Nurdin, Wira Bahari; Schotte, Klaus-Dieter Physical Review E, Vol. 61, Issue 4 https://doi.org/10.1103/PhysRevE.61.3579	journal	April 2000
Magnetic phase transition in coupled spin-lattice systems: A replica-exchange Wang-Landau study Perera, Dilina; Vogel, Thomas; Landau, David P. Physical Review E, Vol. 94, Issue 4 https://doi.org/10.1103/PhysRevE.94.043308	journal	October 2016
Effect of the α − γ Phase Transition on the Stability of Dislocation Loops in bcc Iron Dudarev, S. L.; Bullough, R.; Derlet, P. M. Physical Review Letters, Vol. 100, Issue 13 https://doi.org/10.1103/PhysRevLett.100.135503	journal	April 2008
High Thermal Conductivity of Single Polyethylene Chains Using Molecular Dynamics Simulations Henry, Asegun; Chen, Gang Physical Review Letters, Vol. 101, Issue 23 https://doi.org/10.1103/PhysRevLett.101.235502	journal	December 2008
Spin-Seebeck Effect: A Phonon Driven Spin Distribution Jaworski, C. M.; Yang, J.; Mack, S. Physical Review Letters, Vol. 106, Issue 18 https://doi.org/10.1103/PhysRevLett.106.186601	journal	May 2011
Microscopic Theory of the Temperature-Pressure Phase Diagram of Iron Hasegawa, H.; Pettifor, D. G. Physical Review Letters, Vol. 50, Issue 2 https://doi.org/10.1103/PhysRevLett.50.130	journal	January 1983
Magnons and Magnon-Phonon Interactions in Iron Sabiryanov, R. F.; Jaswal, S. S. Physical Review Letters, Vol. 83, Issue 10 https://doi.org/10.1103/PhysRevLett.83.2062	journal	September 1999
Longitudinal Magnetic Excitations in Classical Spin Systems Bunker, Alex; Landau, D. P. Physical Review Letters, Vol. 85, Issue 12 https://doi.org/10.1103/PhysRevLett.85.2601	journal	September 2000
Algorithm for Molecular Dynamics Simulations of Spin Liquids Omelyan, I. P.; Mryglod, I. M.; Folk, R. Physical Review Letters, Vol. 86, Issue 5 https://doi.org/10.1103/PhysRevLett.86.898	journal	January 2001
Spin Waves in Paramagnetic bcc Iron: Spin Dynamics Simulations Tao, Xiuping; Landau, D. P.; Schulthess, T. C. Physical Review Letters, Vol. 95, Issue 8 https://doi.org/10.1103/PhysRevLett.95.087207	journal	August 2005
Molecular and spin dynamics simulations using modern integration methods Tsai, Shan-Ho; Lee, H. K.; Landau, D. P. American Journal of Physics, Vol. 73, Issue 7 https://doi.org/10.1119/1.1900096	journal	July 2005
Itinerant Electron Magnetism Moriya, T.; Takahashi, Y. Annual Review of Materials Science, Vol. 14, Issue 1 https://doi.org/10.1146/annurev.ms.14.080184.000245	journal	August 1984
Longitudinal spin fluctuations in the antiferromagnet MnF ₂ studied by polarized neutron scattering Schweika, W.; Maleyev, S. V.; Brückel, Th Europhysics Letters (EPL), Vol. 60, Issue 3 https://doi.org/10.1209/epl/i2002-00284-x	journal	November 2002
Algorithm for Molecular Dynamics Simulations of Spin Liquids Folk, R.; Mryglod, I. M.; Omelyan, I. P. The American Physical Society https://doi.org/10.17877/de290r-12217	text	January 2001
Equation of state calculations by fast computing machines Metropolis, Nicholas; Rosenbluth, Arianna W.; Rosenbluth, Marshall N. https://doi.org/10.2172/4390578	report	March 1953
Hubbard-like Hamiltonians for interacting electrons in s, p and d orbitals Coury, M. E. A.; Dudarev, S. L.; Foulkes, W. M. C. arXiv https://doi.org/10.48550/arxiv.1507.04613	text	January 2015
Magnetic phase transition in coupled spin-lattice systems: A replica-exchange Wang-Landau study Perera, Dilina; Vogel, Thomas; Landau, David P. arXiv https://doi.org/10.48550/arxiv.1612.08464	text	January 2016
Reinventing atomistic magnetic simulations with spin-orbit coupling Perera, Dilina; Eisenbach, Markus; Nicholson, Don M. arXiv https://doi.org/10.48550/arxiv.1612.08503	text	January 2016
Algorithm for molecular dynamics simulations of spin liquids Omelyan, I. P.; Mryglod, I. M.; Folk, R. arXiv https://doi.org/10.48550/arxiv.cond-mat/0012059	text	January 2000
Spin waves in paramagnetic BCC iron: spin dynamics simulations Tao, Xiuping; Landau, D. P.; Schulthess, T. C. arXiv https://doi.org/10.48550/arxiv.cond-mat/0501713	text	January 2005
Fast spin dynamics algorithms for classical spin systems Krech, M.; Bunker, Alex; Landau, D. P. arXiv https://doi.org/10.48550/arxiv.cond-mat/9805214	text	January 1998
Longitudinal magnetic excitations in classical spin systems Bunker, Alex; Landau, D. P. arXiv https://doi.org/10.48550/arxiv.cond-mat/9910031	text	January 1999

Cited By (4)

A first peek into sub-picosecond dynamics of spin energy levels in magnetic biomolecules Rosaleny, Lorena E.; Zinovjev, Kirill; Tuñón, Iñaki Physical Chemistry Chemical Physics, Vol. 21, Issue 21 https://doi.org/10.1039/c9cp01909j	journal	January 2019
Effect of thermal lattice and magnetic disorder on phonons in bcc Fe: A first-principles study Heine, Matthew; Hellman, Olle; Broido, David Physical Review B, Vol. 100, Issue 10 https://doi.org/10.1103/physrevb.100.104304	journal	September 2019
Anomalous Phonon Lifetime Shortening in Paramagnetic CrN Caused by Spin-Lattice Coupling: A Combined Spin and Ab Initio Molecular Dynamics Study Stockem, Irina; Bergman, Anders; Glensk, Albert Physical Review Letters, Vol. 121, Issue 12 https://doi.org/10.1103/physrevlett.121.125902	journal	September 2018
Anomalous phonon lifetime shortening in paramagnetic CrN caused by magneto-lattice coupling: A combined spin and ab initio molecular dynamics study Stockem, Irina; Bergman, Anders; Glensk, Albert arXiv https://doi.org/10.48550/arxiv.1802.02934	text	January 2018

Similar Records

Phonon-magnon interactions in BCC iron: A combined molecular and spin dynamics study

Journal Article · 2013 · Journal of Applied Physics · OSTI ID:1121810

Perera, Meewanage Dilina N; Landau, David P; Nicholson, Don M; +4 more

Combined molecular and spin dynamics simulation of BCC iron with vacancy defects

Journal Article · 2025 · Journal of Chemical Physics · OSTI ID:2538253

Mudrick, Mark; Eisenbach, Markus; Perera, Dilina; +1 more

Phonon-magnon interactions in body centered cubic iron: A combined molecular and spin dynamics study

Journal Article · 2014 · Journal of Applied Physics · OSTI ID:22273867

Perera, Dilina; Landau, David P.; Nicholson, Don M.; +4 more

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS

Title: Collective dynamics in atomistic models with coupled translational and spin degrees of freedom

Citation Formats

References (73)

Cited By (4)

Similar Records

Related Subjects