DFRL-UCL Potentials Library: Iron

DFRL-UCL Potentials Library: Iron

Database of Published Interatomic Potential Parameters

Potentials Library: Iron

Click on the first publication for the parameters of interest.

Potentials Library: Iron(II)

Publication		Atom types supported
Woodley 1999		O^2-, Ag⁺ Ag³⁺, Ce⁴⁺, Cu⁺ Fe²⁺, Ge⁴⁺, Mn⁴⁺, Nb⁵⁺, Pb⁺ Po⁴⁺, Rb⁺ Sn⁴⁺, Ta²⁺, Tl³⁺, Ti⁴⁺, U²⁺, V²⁺, V⁴⁺, Zr²⁺, Zr⁴⁺, Li⁺, Na⁺, K⁺, Mg²⁺, Ca²⁺, Sr²⁺, Ba²⁺, Fe³⁺, Ti⁴⁺, Al³⁺, Ga³⁺, Y³⁺, Pr³⁺, Nd³⁺, Gd³⁺, Eu³⁺, Tb³⁺, Yb³⁺, La³⁺,
Lewis 1985a		O^2-, Ca²⁺, Sc²⁺, Ti²⁺, V²⁺, Cr²⁺, Mn²⁺, Fe²⁺, Co²⁺, Ni²⁺, Zn²⁺, Zr⁴⁺, Cd²⁺, Hf⁴⁺, Ce⁴⁺, Eu²⁺, Tb⁴⁺, Th⁴⁺, U⁴⁺, Sc³⁺, Mn³⁺, Y³⁺, La³⁺, Nd³⁺, Eu³⁺, Gd³⁺, Ho³⁺, Yb³⁺, Lu³⁺, Pu³⁺
Lewis 1985b		O^2-, Mg²⁺, Ca²⁺, Sr²⁺, Ba²⁺, Mn²⁺, Fe²⁺, Co²⁺, Ni²⁺, Zn²⁺, Al³⁺, Ti³⁺, V³⁺, Cr³⁺, Fe³⁺, Ge⁴⁺, Sn⁴⁺, Ti⁴⁺, Ce⁴⁺, U⁴⁺, Th⁴⁺
Lewis 1985c		O^2-, Mg²⁺, Ca²⁺, Sr²⁺, Ba²⁺, Mn²⁺, Fe²⁺, Co²⁺, Ni²⁺, Al³⁺, U⁴⁺

Potentials Library: Iron(III)

Publication		Atom types supported
Woodley 2000		Li⁺, Fe³⁺, Mn⁴⁺, Mn³⁺, Co³⁺, O^2-
Bush 1994		O^2-, Li⁺, Na⁺, K⁺, Mg²⁺, Ca²⁺, Sr²⁺, Ba²⁺, Fe³⁺, Ti⁴⁺, Al³⁺, Ga³⁺, Y³⁺, Pr³⁺, Nd³⁺, Gd³⁺, Eu³⁺, Tb³⁺, Yb³⁺, La³⁺
Catlow 1992		Na⁺, K⁺, Mg²⁺, Sr²⁺, Ni²⁺, Al³⁺, Fe³⁺, Si⁴⁺, Ti⁴⁺, P⁵⁺, O^2-, O (oh), H (oh)
Cherry 1995		La³⁺, Cr³⁺, Mn³⁺, Fe³⁺, Co³⁺, Ga³⁺, Ca²⁺, Ti⁴⁺, Fe⁴⁺, O^2-
Grimes 1999		Al³⁺, Cr³⁺, Ga³⁺, Fe³⁺, Sc³⁺, In³⁺, Y³⁺, Gd³⁺, Ce³⁺, La³⁺, Ce⁴⁺, O^2-
Lewis 1985b		O^2-, Mg²⁺, Ca²⁺, Sr²⁺, Ba²⁺, Mn²⁺, Fe²⁺, Co²⁺, Ni²⁺, Zn²⁺, Al³⁺, Ti³⁺, V³⁺, Cr³⁺, Fe³⁺, Ge⁴⁺, Sn⁴⁺, Ti⁴⁺, Ce⁴⁺, U⁴⁺, Th⁴⁺
Woodley 1999		O^2-, Ag⁺, Ag³⁺, Ce⁴⁺, Cu⁺, Fe²⁺, Ge⁴⁺, Mn⁴⁺, Nb⁵⁺, Pb⁺, Po⁴⁺, Rb⁺, Sn⁴⁺, Ta²⁺, Tl³⁺, Ti⁴⁺, U²⁺, V²⁺, V⁴⁺, Zr²⁺, Zr⁴⁺, Li⁺, Na⁺, K⁺, Mg²⁺, Ca²⁺, Sr²⁺, Ba²⁺, Fe³⁺, Ti⁴⁺, Al³⁺, Ga³⁺, Y³⁺, Pr³⁺, Nd³⁺, Gd³⁺, Eu³⁺, Tb³⁺, Yb³⁺, La³⁺
P 1998		Li⁺, Fe³⁺, Mn⁴⁺, Mn³⁺, O^2-

Potentials Library: Iron(IV)

Publication		Atom types supported
Cherry 1995		La³⁺, Cr³⁺, Mn³⁺, Fe³⁺, Co³⁺, Ga³⁺, Ca²⁺, Ti⁴⁺, Fe⁴⁺, O^2-

If you would like to suggest additional information please email me Scott.Woodley at ucl (.ac.uk)