Graeme Ackland Potentials

Potentials for various metal elements and alloys are available here

LAMMPS format

From G.J.Ackland, G.Tichy, V.Vitek and M.W.Finnis, Philos. Mag. A 56, 735 (1987).




Nickel These are all robust and well tested. A Biersack-Ziegler short range core has been added allows radiation damage studies without changing any of the properties reported in the paper

G.J.Ackland, S.J.Wooding and D.J.Bacon, Phil. Mag. A 71 553-565 (1995)


Widely used for radiation damage studies, and for martensitic potentials. Elastic behaviours is good, but this potential gives quite poor descriptions of the basal stacking fault and omega phase energy. I recommend looking at the three options given in M.I. Mendelev and G.J. Ackland, Phil. Mag. Lett., 87, 349-359 (2007)

Zirconium, fitted for general purpose including high-T

Zirconium, optimised for low-T, hcp-Zr in radiation damage

G.J. Ackland, Phil. Mag. A 66, 917-932 (1992).


Probably the worst Ti potential there is, apart from all the others. Well tested over 25 years with no pathologies, elastic properties are good, but the basal stacking fault energy is too low and the omega phase is very unfavoured. It was made before ab initio calculations provided an extensive dataset, so you'd expect there to be something better. But there isn't.

S Han, L A. Zepeda-Ruiz, and Graeme J. Ackland, J. Appl. Phys. 93, 3328 (2003).


Vanadium has some unusual properties under radiation due to the stability of the <111> self-interstitial. This potential reproduces this nicely, as well as the bcc stability and elasticity.

to be published Ackland and Underwood 2016






MOLDY format

The MOLDY code is now available on github and

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Pt unpublished, but made for someone who never got back to me.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 Others unpublished and untested: let me know if you try them and find anything!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