DFRL Potentials Library: Oxygen

Database of Published Interatomic Potential Parameters

Potentials Library: Oxides

Click on the first publication for the parameters of interest.

Potentials Library: Oxygen(II)

Publication		Atom types supported
Woodley 2000		La³⁺, Mn³⁺, O^2-
Woodley 2000		Li⁺, Fe³⁺, Mn⁴⁺, Mn³⁺, Co³⁺, O^2-
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⁺
Baram 1996		O^1.4-, H^0.4+, O^2-, Mg²⁺, Al³⁺
Binks 1994		O^-, O^2-, F^-, Cl^-, Li⁺, Na⁺, K⁺, Ag⁺, Cu⁺, Mg²⁺, Al²⁺, Co²⁺, Co³⁺, Co⁴⁺, Cr²⁺, Cr³⁺, Cr⁴⁺, Zn, Zn⁺, Zn²⁺, Zn³⁺
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-
Exnor 1995		Ta⁵⁺, K⁺, O^2-
Fisher 1997		O^2-, Ba²⁺, In³⁺
Girard 2001		O^2-, Ga³⁺, P⁵⁺
Grimes 1997		Sr²⁺, O^2-, Ti⁴⁺
Grimes 1999		Al³⁺, Cr³⁺, Ga³⁺, Fe³⁺, Sc³⁺, In³⁺, Y³⁺, Gd³⁺, Ce³⁺, La³⁺, Ce⁴⁺, O^2-
Grimes 2000		Lu³⁺, Yb³⁺, Er³⁺, Y³⁺, Gd³⁺, Eu³⁺, Sm³⁺, Nd³⁺, La³⁺, Ti⁴⁺, Ru⁴⁺, Mo⁴⁺, Sn⁴⁺, Zr⁴⁺, Pb⁴⁺, Ce⁴⁺, O^2-
Hope 1989		Si⁴⁺, O^2-, Kr
Ilett 1993		La³⁺, O^2-, O^-
Islam 1995		La³⁺, Br^-, O^2-
Islam 1995		Hg²⁺, Ba²⁺, Ca²⁺, Cu²⁺, O^2-
Islam 1998		Bi³⁺, W⁶⁺, O^2-
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⁺
Olson 2006		Ti⁴⁺, O^2-
Parker 1992		Mg²⁺, Al³⁺, Si⁴⁺, O^2-, O (oh), H (oh)
Sastre 2003		O^2-, Si⁴⁺, Ge⁴⁺
Sauer 1997		Si⁴⁺, Al³⁺, H⁺, P⁵⁺, O^2-
van Beest 1990		Al³⁺, P⁵⁺, O^2-
A 1998		Li⁺, Mn⁴⁺, Mn³⁺, O^2-
S 1998		Tl³⁺, Mn⁴⁺, Mn³⁺, O^2-
Whitemore 2002		Zn²⁺, O^2-

Potentials Library: Oxygen(I)

Publication		Atom types supported
Binks 1994		O^-, O^2-, F^-, Cl^-, Li⁺, Na⁺, K⁺, Ag⁺, Cu⁺, Mg²⁺, Al²⁺, Co²⁺, Co³⁺, Co⁴⁺, Cr²⁺, Cr³⁺, Cr⁴⁺, Zn, Zn⁺, Zn²⁺, Zn³⁺
Ilett 1993		La³⁺, O^2-, O^-

Potentials Library: Oxygen(partial charge)

Publication		Atom types supported
Baram 1996		O^2-, H^0.4+, O^1.4-, Mg²⁺, Al³⁺
Matsui 1988		O^1.2-, Si^2.4+
Matsui Akaogi 1991		Ti^2.196+, O^1.098-
Murashov 1995		O^1.2-, Ga^1.4+, P^3.4+

Potentials Library: Oxygen(water molecule)

Publication		Atom types supported
Kerisit 2004		Mg²⁺, Ca²⁺, Sr²⁺, H₂O, (CO₃)^2-

Potentials Library: Oxygen(carbonate ion)

Publication		Atom types supported
Kerisit 2004		Mg²⁺, Ca²⁺, Sr²⁺, H₂O, (CO₃)^2-

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

Database of Published Interatomic Potential Parameters

Potentials Library: Oxides Click on the first publication for the parameters of interest.

Potentials Library: Oxygen(II)

Potentials Library: Oxygen(I)

Potentials Library: Oxygen(partial charge)

Potentials Library: Oxygen(water molecule)

Potentials Library: Oxygen(carbonate ion)

Potentials Library: Oxides

Click on the first publication for the parameters of interest.