Interatomic potentials for materials with interacting electrons

Evidence for the significant part played by magnetism in the picture of interatomic interactions in iron and iron-based alloys has recently emerged from density functional studies of the structure of radiation induced defects. In this paper we examine the range of validity of the currently available model interatomic potentials for magnetic iron, investigate the effect of electron–electron interaction on the strength of chemical bonding between atoms, follow the link between the multi-band Hubbard and the Stoner models, and review the concepts underlying the recent development of a semi-empirical magnetic interatomic potential.

[1]  G. G. Stokes "J." , 1890, The New Yale Book of Quotations.

[2]  O. Gunnarsson Band model for magnetism of transition metals in the spin-density-functional formalism , 1976 .

[3]  D. Pettifor Electronic structure calculations and magnetic properties , 1980 .

[4]  M. Finnis,et al.  A simple empirical N-body potential for transition metals , 1984 .

[5]  H. Hasegawa,et al.  A calculation of elastic constants of ferromagnetic iron at finite temperatures , 1985 .

[6]  Y Ohta,et al.  The tight-binding bond model , 1988 .

[7]  Peter Fulde,et al.  Electron correlations in molecules and solids , 1991 .

[8]  Akio Kotani,et al.  Systematic Analysis of Core Photoemission Spectra for Actinide Di-Oxides and Rare-Earth Sesqui-Oxides , 1992 .

[9]  D. G. Pettifor,et al.  Bonding and Structure of Molecules and Solids , 1995 .

[10]  A. Charlesby Electron correlations in molecules and solids , 1996 .

[11]  Adrian P. Sutton,et al.  Effect of Mott-Hubbard correlations on the electronic structure and structural stability of uranium dioxide , 1997 .

[12]  C. Humphreys,et al.  Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study , 1998 .

[13]  C. Domain,et al.  Ab initio calculations of defects in Fe and dilute Fe-Cu alloys , 2001 .

[14]  Graeme Ackland,et al.  Self-interstitials in V and Mo , 2002 .

[15]  M. Finnis,et al.  Interatomic Forces in Condensed Matter , 2003 .

[16]  Y. Kakehashi Electron correlations and many-body techniques in magnetism , 2004 .

[17]  K. S. Brown,et al.  Bayesian ensemble approach to error estimation of interatomic potentials. , 2004, Physical review letters.

[18]  Chu-Chun Fu,et al.  Stability and mobility of mono- and di-interstitials in alpha-Fe. , 2004, Physical review letters.

[19]  Mihai-Cosmin Marinica,et al.  Stability and mobility of self-interstitials and small interstitial clusters in α-iron: ab initio and empirical potential calculations , 2005 .

[20]  Screening of Coulomb interactions in transition metals , 2004, cond-mat/0407786.

[21]  David G. Pettifor,et al.  Magnetic properties of point defects in iron within the tight-binding-bond Stoner model , 2005 .

[22]  Andrew P. Horsfield,et al.  Self-interstitial atom defects in bcc transition metals: Group-specific trends , 2006 .

[23]  S. Dudarev Angular-dependent matrix potentials for fast molecular-dynamics simulations of transition metals , 2006, Journal of physics. Condensed matter : an Institute of Physics journal.

[24]  Two-band second moment model for transition metals and alloys , 2005, cond-mat/0505060.

[25]  Peter M. Derlet,et al.  Million-atom molecular dynamics simulations of magnetic iron , 2007 .

[26]  V. Vítek,et al.  Environmental dependence of bonding: A challenge for modelling of intermetallics and fusion materials , 2007 .

[27]  S. Dudarev,et al.  Large-scale molecular dynamics simulation of magnetic properties of amorphous iron under pressure , 2007 .