{
 "creator" "Jakob Schiøtz"
 "contributor-id" "cd17c370-4feb-4b65-8830-079f1ed1c17f"
 "description" "Effective Medium Theory (EMT) model based on the EMT implementation in\nASAP (https://wiki.fysik.dtu.dk/asap).  This model uses the asap_emt_driver\nmodel driver.\n\nEffective Medium Theory is a many-body potential of the same class as Embedded\nAtom Method, Finnis-Sinclair etc.  The main term in the energy per atom is the\nlocal density of atoms.\n\nThe functional form implemented here is that of Ref. 1.  The principles behind\nEMT are described in Refs. 2 and 3 (with 2 being the more detailed and 3 being\nthe most pedagogical).  Be aware that the functional form and even some of the\nprinciples have changed since refs 2 and 3.  EMT can be considered the last\nstep of a series of approximations starting with Density Functional Theory,\nsee Ref 4.\n\nThis model implements a special parametrisation optimized for CuMg [5] and \nCuZr [6] bulk metallic glasses ONLY!  Note that while this model might give \nreasonable results for other CuMg and CuZr compounds, it has not at all been \noptimized to give reasonable results for materials containing both Mg and Zr.\n\nThese files are based on Asap version 3.8.1 (SVN revision 1738).\n\n\nREFERENCES:\n\n[1] Jacobsen, K. W., Stoltze, P., & Nørskov, J.: \"A semi-empirical effective\nmedium theory for metals and alloys\". Surf. Sci. 366, 394–402  (1996).\n\n[2] Jacobsen, K. W., Nørskov, J., & Puska, M.: \"Interatomic interactions in\nthe effective-medium theory\". Phys. Rev. B 35, 7423–7442 (1987).\n\n[3] Jacobsen, K. W.: \"Bonding in Metallic Systems: An Effective-Medium\nApproach\".  Comments Cond. Mat. Phys. 14, 129-161 (1988).\n\n[4] Chetty, N., Stokbro, K., Jacobsen, K. W., & Nørskov, J.: \"Ab initio\npotential for solids\". Phys. Rev. B 46, 3798–3809 (1992).\n\n[5] Bailey, N., Schiøtz, J., & Jacobsen, K. W.: \"Simulation of Cu-Mg metallic \nglass: Thermodynamics and structure\". Phys. Rev. B 69, 144205 (2004).\n\n[6] Paduraru, A., Kenoufi, A., Bailey, N. P., & Schiøtz, J.:  \"An interatomic\npotential for studying CuZr bulk metallic glasses\". Adv. Eng. Mater. 9, 505–508 \n(2007).\n\n\nCHANGES:\n\nChanges in 002:\n\n* Bug fix: version 001 would crash with most tests/simulators due to an internal\n  consistency test failing.\n\n\n\n* Bug fix: version 001 reported a slightly too short cutoff, leading to small\n  inaccuracies (probably only for Au).\n\n\n\n* Bug fix: Memory leaks removed.\n\n\n\n* Enhancement: version 002 now supports ghost atoms (parallel simulations, many\n  other tests).\n\n\n\n* Enhancement: version 002 now supports all neighbor list types, although the \n  half lists give the best performance.\n\n\n\n\nKNOWN ISSUES / BUGS:\n\n* On-the-fly modifications of the parameters is not supported.  It should be\n  implemented.\n\n* More testing is needed."
 "disclaimer" "This model implements a special parametrisation optimized for CuMg and \nCuZr bulk metallic glasses ONLY!  Note that while this model might give \nreasonable results for other CuMg and CuZr compounds, it has not at all been \noptimized to give reasonable results for materials containing both Mg and Zr."
 "domain" "openkim.org"
 "extended-id" "EMT_Asap_MetalGlass_CuMgZr__MO_655725647552_002"
 "kim-api-version" "1.6"
 "maintainer-id" "cd17c370-4feb-4b65-8830-079f1ed1c17f"
 "model-driver" "EMT_Asap__MD_128315414717_002"
 "potential-type" "eam"
 "publication-year" "2015"
 "source-citations" [
  {
   "author" "K. W. Jacobsen and P. Stoltze and J. K. N{\\o}rskov"
   "doi" "10.1016/0039-6028(96)00816-3"
   "issn" "0039-6028"
   "journal" "Surface Science"
   "number" "2"
   "pages" "394--402"
   "recordkey" "MO_655725647552_002a"
   "recordtype" "article"
   "title" "A semi-empirical effective medium theory for metals and alloys"
   "volume" "366"
   "year" "1996"
  }
  {
   "author" "Bailey, Nicholas P. and Schi{\\o}tz, Jakob and Jacobsen, Karsten W."
   "doi" "10.1103/PhysRevB.69.144205"
   "issue" "14"
   "journal" "Physical Review B"
   "month" "Apr"
   "numpages" "11"
   "pages" "144205"
   "publisher" "American Physical Society"
   "recordkey" "MO_655725647552_002b"
   "recordprimary" "recordprimary"
   "recordtype" "article"
   "title" "Simulation of {Cu}-{Mg} metallic glass: {T}hermodynamics and structure"
   "volume" "69"
   "year" "2004"
  }
  {
   "author" "Bailey, Nicholas P. and Schi{\\o}tz, Jakob and Jacobsen, Karsten W."
   "doi" "10.1103/PhysRevB.96.059904"
   "issue" "5"
   "journal" "Physical Review B"
   "month" "Aug"
   "numpages" "1"
   "pages" "059904"
   "publisher" "American Physical Society"
   "recordkey" "MO_655725647552_002c"
   "recordtype" "article"
   "title" "Erratum: {S}imulation of {Cu}-{Mg} metallic glass: {T}hermodynamics and structure"
   "volume" "96"
   "year" "2017"
  }
  {
   "author" "P{\\v a}duraru A. and Kenoufi A. and Bailey N. P. and Schi{\\o}tz J."
   "doi" "10.1002/adem.200700047"
   "journal" "Advanced Engineering Materials"
   "number" "6"
   "pages" "505--508"
   "recordkey" "MO_655725647552_002d"
   "recordprimary" "recordprimary"
   "recordtype" "article"
   "title" "An Interatomic Potential for Studying {CuZr} Bulk Metallic Glasses"
   "volume" "9"
  }
 ]
 "species" [
  "Zr"
  "Mg"
  "Cu"
 ]
 "title" "Effective Medium Theory potential for CuMg and CuZr alloys, in particular metallic glasses."
}