Abstract
Defects change the phonon spectrum and also the magnetic properties of bcc-Fe. Using molecular dynamics simulation, the influence of defects – vacancies, dislocations, and grain boundaries – on the phonon spectra and magnetic properties of bcc-Fe is determined. It is found that the main influence of defects consists in a decrease of the amplitude of the longitudinal peak, PL, at around 37 meV. While the change in phonon spectra shows only little dependence on the defect type, the quantitative decrease of PL is proportional to the defect concentration. Local magnetic moments can be determined from the local atomic volumes. Again, the changes in the magnetic moments of a defective crystal are linear in the defect concentrations. In addition, the change of the phonon density of states and the magnetic moments under homogeneous uniaxial strain are investigated.
Graphical abstract
![](http://media.springernature.com/lw685/springer-static/image/art%3A10.1140%2Fepjb%2Fe2020-10111-9/MediaObjects/10051_2020_10111_Fig1_HTML.jpg)
Article PDF
Similar content being viewed by others
Avoid common mistakes on your manuscript.
References
P.L. Land, B. Goodman, J. Phys. Chem. Solids 28, 113 (1967)
G. Leibfried, N. Breuer, Point defects in metals I: Introduction to the theory, Springer Tracts in Modern Physics (Springer, Berlin, 1978), Vol. 81
P.H. Dederichs, R. Zeller, in Point defects in metals II: Dynamical properties and diffusion controlled reactions, Springer Tracts in Modern Physics (Springer, Berlin, 1980), Vol. 87, pp. 1–170
R. Yamamoto, K. Haga, M. Doyama, J. Phys. Soc. Jpn. 48, 341 (1980)
S.S. Pohlong, P.N. Ram, J. Phys.: Condens. Matter 10, 10901 (1998)
A.E. Carlsson, Solid State Phys. 43, 1 (1990)
A.N. Kislov, V.G. Mazurenko, Inorganic Mater. 39, 1280 (2003)
M.W. Finnis, J.E. Sinclair, Philos. Mag. A 50, 45 (1984) [Erratum: Philos. Mag. A 53, 161 1986]
V. Gairola, P.D. Semalty, P.N. Ram, Pramana 80, 1041 (2013)
M.C. Marinica, F. Willaime, Solid State Phenomena 129, 67 (2007)
G. Lucas, R. Schäublin, Nucl. Instrum. Methods B 267, 3009 (2009)
P.M. Derlet, R. Meyer, L.J. Lewis, U. Stuhr, H. Van Swygenhoven, Phys. Rev. Lett. 87, 205501 (2001)
R. Meyer, L.J. Lewis, S. Prakash, P. Entel, Phys. Rev. B 88, 104303 (2003)
W. Pepperhoff, M. Acet,Constitution and Magnetism of Iron and its Alloys (Springer, Berlin, 2001)
C. Domain, C.S. Becquart, Phys. Rev. B 65, 024103 (2001)
C.-C. Fu, F. Willaime, P. Ordejón, Phys. Rev. Lett. 92, 175503 (2004)
L. Malerba, M.C. Marinica, N. Anento, C. Björkas, H. Nguyen, C. Domain, F. Djurabekova, P. Olsson, K. Nordlund, A. Serra, et al., J. Nucl. Mater. 406, 19 (2010)
K. Hampel, D.D. Vvedensky, S. Crampin, Phys. Rev. B 47, 4810 (1993)
M. Sob, I. Turek, L. Wang, V. Vitek, inProc. Int. Conf. METAL 2001, edited by J. Kupka (Ostrava, 2001), p. 111
M. Cak, M. Sob, J. Hafner, Phys. Rev. B 78, 054418 (2008)
N. Gao, C.-C. Fu, M. Samaras, R. Schäublin, M. Victoria, W. Hoffelner, J. Nucl. Mater. 385, 262 (2009)
E. Bonetti, L. Del Bianco, D. Fiorani, D. Rinaldi, R. Caciuffo, A. Hernando, Phys. Rev. Lett. 83, 2829 (1999)
S. Ii, K. Hirayama, K. Matsunaga, H. Fujii, S. Tsurekawa, Scr. Mater. 68, 253 (2013)
K. Hirayama, S. Ii, S. Tsurekawa, Scr. Mater. 69, 823 (2013)
A. Mutter, B. Wang, J. Meiser, P. Umstätter, H.M. Urbassek, Philos. Mag. 48, 3027 (2017)
S. Chiesa, P.M. Derlet, S.L. Dudarev, H. Van Swygenhoven, J. Phys.: Condens. Matter 23, 206001 (2011)
B. Wang, Y. Gao, H.M. Urbassek, Phys. Rev. B 48, 104105 (2014)
J. Meiser, H.M. Urbassek, Metals 48, 90 (2019)
I. Alabd Alhafez, C.J. Ruestes, E.M. Bringa, H.M. Urbassek, J. Mech. Phys. Solids 48, 103674 (2019)
N. Gunkelmann, E.M. Bringa, K. Kang, G.J. Ackland, C.J. Ruestes, H.M. Urbassek, Phys. Rev. B 48, 144111 (2012)
P. Hirel, Comput. Phys. Commun. 48, 212 (2015)
M. Mikolasek, W. Nicolazzi, F. Terki, G. Molnár, A. Bousseksou, Phys. Rev. B 48, 035427 (2017)
G.J. Ackland, D.J. Bacon, A.F. Calder, T. Harry, Philos. Mag. A 48, 713 (1997)
S. Plimpton, J. Comput. Phys. 48, 1 (1995)
A. Stukowski, Model. Simul. Mater. Sci. Eng. 48, 015012 (2010)
B.N. Brockhouse, H.E. Abou-Helal, E.D. Hallman, Solid State Commun. 5, 211 (1967)
V.J. Minkiewicz, G. Shirane, R. Nathans, Phys. Rev. 48, 528 (1967)
Landolt-Börnstein,Metals: Phonon States, Electron States and Fermi Surfaces, New Series, Group III (Springer, Berlin, 1981), Vol. 13
D. Hull, D.J. Bacon,Introduction to Dislocations, 5th edn. (Butterworth-, Kidlington, UK, 2011)
W. Cai, W.D. Nix,Imperfections in crystalline solids (Cambridge University Press, Cambridge, 2016)
E. Bonetti, L. Pasquini, E. Sampaolesi, A. Deriu, G. Cicognani, J. Appl. Phys. 48, 4571 (2000)
H. Van Swygenhoven, M. Spaczer, A. Caro, D. Farkas, Phys. Rev. B 48, 22 (1999)
P.M. Derlet, S.L. Dudarev, Prog. Mater. Sci. 48, 299 (2007)
L. Zhang, M. Sob, Z. Wu, Y. Zhang, G.-H. Lu, J. Phys.: Condens. Matter 48, 086002 (2014)
S.L. Dudarev, P.M. Derlet, J. Phys.: Condens. Matter 48, 7097 (2005) [Erratum: J. Phys.: Condens. Matter 48, 239001 2007]
S.L. Dudarev, P.M. Derlet, J. Comput. Aided Mater. Des. 48, 129 (2007)
H.J. Wollenberger, inPhysical Metallurgy, Pt. 2, edited by R.W. Cahn, P. Haasen (North-Holland, Amsterdam, 1983), Chap. 17
H. Chamati, N.I. Papanicolaou, Y. Mishin, D.A. Papaconstantopoulos, Surf. Sci. 48, 1793 (2006)
S.A. Etesami, E. Asadi, J. Phys. Chem. Solids 48, 61 (2018)
M.I. Mendelev, S. Han, D.J. Srolovitz, G.J. Ackland, D.Y. Sun, M. Asta, Philos. Mag. 48, 3977 (2003)
R. Meyer, P. Entel, Phys. Rev. B 48, 5140 (1998)
P.A.T. Olsson, Comput. Mater. Sci. 47, 135 (2009)
L. Proville, D. Rodney, M.-C. Marinica, Nat. Mater. 48, 845 (2012)
M.-C. Marinica, F. Willaime, J.-P. Crocombette, Phys. Rev. Lett. 48, 025501 (2012)
M.G. Kresch, Temperature dependence of phonons in elemental cubic metals studied by inelastic scattering of neutrons and X-rays, Ph.D. thesis, California Institute of Technology Pasadena, California, 2009
M. Talati, M. Posselt, G. Bonny, A. Al-Motasem, F. Bergner, J. Phys.: Condens. Matter 48, 225402 (2012)
D. Dragoni, D. Ceresoli, N. Marzari, Comput. Mater. Sci. 48, 99 (2018)
Y. Ouyang, X. Tong, C. Li, H. Chen, X. Tao, T. Hickel, Y. Du, Physica B 48, 4530 (2012)
M. Marchese, G. Jacucci, C.P. Flynn, Philos. Mag. Lett. 48, 25 (1988)
G.J. Ackland, M.I. Mendelev, D.J. Srolovitz, S. Han, A.V. Barashev, J. Phys.: Condens. Matter 48, S2629 (2004)
V.L. Moruzzi, P.M. Marcus, P.C. Pattnaik, Phys. Rev. B 48, 8003 (1988)
H.C. Herper, E. Hoffmann, P. Entel, Phys. Rev. B 48, 3839 (1999)
Acknowledgments
Open access funding provided by Projekt DEAL
Author information
Authors and Affiliations
Corresponding author
Additional information
Publisher’s Note
The EPJ Publishers remain neutral with regard to jurisdictional claims in published maps and institutional affiliations.
Rights and permissions
Open Access This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
About this article
Cite this article
Meyer, R., Mutter, A., Umstätter, P. et al. Vibrational and magnetic signatures of extended defects in Fe. Eur. Phys. J. B 93, 116 (2020). https://doi.org/10.1140/epjb/e2020-10111-9
Received:
Revised:
Published:
DOI: https://doi.org/10.1140/epjb/e2020-10111-9