Username: gjackland Title: Prof. First Name: Graeme Last Name: Ackland Published Name: Graeme J. Ackland OpenKIM User ID: c3e36b7f-82b0-46cb-9af3-94f80655331e Email: gjackland@ed.ac.uk Institution: University of Edinburgh Department: Physics and Astronomy Country: GB Website: https://www2.ph.ed.ac.uk/~gja/potentials.html Biography: Description of Work: EAM and Finnis Sinclair style for metals and alloys Two-band potentials for Iron and caesium Materials See webpage for links... Cu, Ag, Au and Ni from G.J.Ackland, G.I.Tichy, V.Vitek, and M.W.Finnis, Phil.Mag.A, 56, 735. (1987) Ti and Zr from G.J.Ackland, Phil.Mag.A, 66, 917. (1992) and G.J.Ackland, S.J.Wooding and D.J.Bacon, Phil. Mag. A 71 553-565 (1995) Note typoes in the journal version of zirconium. Pt unpublished, but made for someone who never got back to me. Cs K Li Mo Na Nb Rb Ta V W Some other metals in ATVF format. Vanadium is published in Journal of Applied Physics, Vol. 93, No. 6, pp. 3328. Others unpublished and untested: let me know if you try them and find anything! alpha-Fe from G.J.Ackland, D.J.Bacon, A.F.Calder and T.Harry Phil.Mag.A, 75 713-732 (1997) Potentials for bcc metals are given in Ackland, G. J., and Thetford R., Phil. Mag. A, 56, 15 (1987): Description here Newer Iron for point defects: alpha-Fe potential 2 two potentials are given here,2 and 4 in the paper. Here also is alpha-Fe potential 5, optimised for surfaces note there is a minus sign typo in ... M.I.Mendelev,G.J.Ackland, A.Barashev, DJ Srolovitz and SW Han. Phil.Mag.A, 83 3977-3994 (2003). alpha-Fe + P from G.J.Ackland, M.I.Mendelev, DJ Srolovitz SW Han and AV Barashev. J.PhysCM 16 S2629 (2004). The iron potential here is slightly improved from the 2003 version to eliminate negative thermal expansion. It has a melting point of 1796 K. alpha-Fe + C by D.J.Hepburn and G.J.Ackland, alpha-Fe + V by M.I.Mendelev and G.J.Ackland, PRB 76 214105 (2007). For alloys, you need a cross potential for input stream 27. Unit now eV and A. Contact me for more details. Au-Cu by W.E.Wallace, and G.J.Ackland, Surf.Sci.Letters, 275, L685. (1992) Au-Cu by G.J.Ackland, and V.Vitek, Phys.Rev.B, 41, 10324. (1990) Fe-Cu by J.J.Blackstock and G.J.Ackland, Phil.Mag.A, 81, 2127-48 (2001) Cu-Ti by D.T.Kulp, G.J.Ackland, M.M.Sob, V.Vitek and T.Egami, Modelling and Simulation in Materials Science and Engineering, 1, 315 (1992). Ag-Au by G.J.Ackland, and V.Vitek, Phys.Rev.B, 41, 10324. (1990) Ag-Cu by G.J.Ackland, and V.Vitek, Phys.Rev.B, 41, 10324. (1990) Ni-Al by V.Vitek, G.J.Ackland and J.Cserti, MRS.Symp.Proc., 186, 237. (1991) Cu-Bi by Min Yan, M.Sob, G.J.Ackland, D.E.Luzzi, V.Vitek, M.Methfessel and C.O.Rodriguez, Phys.Rev.B, 47, 5571 (1993) Al-Ti + V by M.I.Mendelev and G.J.Ackland, PRB 76 214105 (2007). Li, Na, K, Rb, Cs A,Nichol and G.J.Ackland, PRB (2016) Bibliography https://www.research.ed.ac.uk/portal/en/persons/graeme-ackland%288ef4b611-a8a7-441a-8cab-b47d30cb8dcf%29.html Contributor of the following OpenKIM content: EAM_Dynamo_AcklandBaconCalder_1997_Fe__MO_142799717516_005 EAM_Dynamo_AcklandTichyVitek_1987_Ag__MO_212700056563_005 EAM_Dynamo_AcklandTichyVitek_1987_Au__MO_104891429740_005 EAM_Dynamo_AcklandTichyVitek_1987_Cu__MO_179025990738_005 EAM_Dynamo_AcklandTichyVitek_1987_Ni__MO_977363131043_005 EAM_Dynamo_Ackland_1992_Ti__MO_748534961139_005 EAM_Dynamo_Ackland_2003_W__MO_141627196590_005 EAM_Dynamo_Ackland_Bacon_Fe__MO_142799717516_000 EAM_Dynamo_Ackland_Bacon_Fe__MO_142799717516_001 EAM_Dynamo_Ackland_Bacon_Fe__MO_142799717516_002 EAM_Dynamo_Ackland_Bacon_Fe__MO_142799717516_003 EAM_Dynamo_Ackland_Bacon_Fe__MO_142799717516_004 EAM_Dynamo_Ackland_Ti__MO_748534961139_000 EAM_Dynamo_Ackland_Ti__MO_748534961139_001 EAM_Dynamo_Ackland_Ti__MO_748534961139_002 EAM_Dynamo_Ackland_Ti__MO_748534961139_003 EAM_Dynamo_Ackland_Ti__MO_748534961139_004 EAM_Dynamo_Ackland_Tichy_Ag__MO_212700056563_000 EAM_Dynamo_Ackland_Tichy_Ag__MO_212700056563_001 EAM_Dynamo_Ackland_Tichy_Ag__MO_212700056563_002 EAM_Dynamo_Ackland_Tichy_Ag__MO_212700056563_003 EAM_Dynamo_Ackland_Tichy_Ag__MO_212700056563_004 EAM_Dynamo_Ackland_Tichy_Au__MO_104891429740_000 EAM_Dynamo_Ackland_Tichy_Au__MO_104891429740_001 EAM_Dynamo_Ackland_Tichy_Au__MO_104891429740_002 EAM_Dynamo_Ackland_Tichy_Au__MO_104891429740_003 EAM_Dynamo_Ackland_Tichy_Au__MO_104891429740_004 EAM_Dynamo_Ackland_Tichy_Cu__MO_179025990738_000 EAM_Dynamo_Ackland_Tichy_Cu__MO_179025990738_001 EAM_Dynamo_Ackland_Tichy_Cu__MO_179025990738_002 EAM_Dynamo_Ackland_Tichy_Cu__MO_179025990738_003 EAM_Dynamo_Ackland_Tichy_Cu__MO_179025990738_004 EAM_Dynamo_Ackland_Tichy_Ni__MO_977363131043_000 EAM_Dynamo_Ackland_Tichy_Ni__MO_977363131043_001 EAM_Dynamo_Ackland_Tichy_Ni__MO_977363131043_002 EAM_Dynamo_Ackland_Tichy_Ni__MO_977363131043_003 EAM_Dynamo_Ackland_Tichy_Ni__MO_977363131043_004 EAM_Dynamo_Ackland_W__MO_141627196590_000 EAM_Dynamo_Ackland_W__MO_141627196590_001 EAM_Dynamo_Ackland_W__MO_141627196590_002 EAM_Dynamo_Ackland_W__MO_141627196590_003 EAM_Dynamo_Ackland_W__MO_141627196590_004 EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005 EAM_Dynamo_Hepburn_Ackland_FeC__MO_143977152728_000 EAM_Dynamo_Hepburn_Ackland_FeC__MO_143977152728_001 EAM_Dynamo_Hepburn_Ackland_FeC__MO_143977152728_002 EAM_Dynamo_Hepburn_Ackland_FeC__MO_143977152728_003 EAM_Dynamo_Hepburn_Ackland_FeC__MO_143977152728_004 Developer of the following OpenKIM content: EAM_Dynamo_AcklandBaconCalder_1997_Fe__MO_142799717516_005 EAM_Dynamo_AcklandMendelevSrolovitz_2004_FeP__MO_884343146310_005 EAM_Dynamo_AcklandTichyVitek_1987_Ag__MO_212700056563_005 EAM_Dynamo_AcklandTichyVitek_1987_Au__MO_104891429740_005 EAM_Dynamo_AcklandTichyVitek_1987_Cu__MO_179025990738_005 EAM_Dynamo_AcklandTichyVitek_1987_Ni__MO_977363131043_005 EAM_Dynamo_AcklandTichyVitek_1987v2_Ag__MO_055919219575_000 EAM_Dynamo_AcklandTichyVitek_1987v2_Cu__MO_762798677854_000 EAM_Dynamo_AcklandTichyVitek_1987v2_Ni__MO_769632475533_000 EAM_Dynamo_AcklandVitek_1990_Cu__MO_642748370624_000 EAM_Dynamo_AcklandWoodingBacon_1995v2_Zr__MO_398441626455_000 EAM_Dynamo_Ackland_1987_Au__MO_754413982908_000 EAM_Dynamo_Ackland_1992_Ti__MO_748534961139_005 EAM_Dynamo_Ackland_2003_W__MO_141627196590_005 EAM_Dynamo_HanZepedaAckland_2003_V__MO_411020944797_000 EAM_Dynamo_HanZepedaAckland_2003_W__MO_286137913440_000 EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005 EAM_Dynamo_MendelevAckland_2007_Zr__MO_537826574817_000 EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000 EAM_Dynamo_MendelevHanSon_2007_VFe__MO_249706810527_005 EAM_Dynamo_MendelevHanSrolovitz_2003Potential2_Fe__MO_769582363439_005 EAM_Dynamo_MendelevHanSrolovitz_2003Potential5_Fe__MO_942420706858_005 EAM_Dynamo_MendelevHanSrolovitz_2003_Fe__MO_807997826449_000 EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005 EAM_Dynamo_MendelevUnderwoodAckland_2016pot1_Ti__MO_143373446649_000 EAM_Dynamo_MendelevUnderwoodAckland_2016pot3_Ti__MO_819959112190_000 EAM_Dynamo_MendelevUnderwoodAckland_2016pset2_Ti__MO_938747375043_000 EAM_Dynamo_NicholAckland_2016_Na__MO_048172193005_000 EAM_Dynamo_NicholAckland_2016v2_Cs__MO_144828415103_000 EAM_Dynamo_NicholAckland_2016v2_Rb__MO_874930365376_000 EAM_MagneticCubic_MendelevHanSrolovitz_2003_Fe__MO_856295952425_002 EAM_MagneticCubic__MD_620624592962_002 Implementer of the following OpenKIM content: