Ancient homepage of Moldy, the Finnis-Sinclair potential molecular dynamics code, and associated interatomic potentials. Code has undergone complete rewrite and shared memory parallelisation, should be excellent for multicore computers. Unless otherwise noted, please cite.

The MOLDY short-range molecular dynamics package GJ Ackland, K D'Mellow, SL Daraszewicz, DJ Hepburn, M Uhrin and K.Stratford Computer Physics Communications, 182 2587 (2011)

The code is now available on googlecodes http://code.google.com/p/moldy/

Potentials are available here too in the appropriate format for fortran input streams 21 and 23 (old moldy, new code uses atomic numbers as reference).

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Pt unpublished, but made for someone who never got back to me.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 Others unpublished and untested: let me know if you try them and find anything!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)

Same potential, in LAMMPS format, thanks to Roger Liu

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).