diff --git a/doc/pair_zbl.txt b/doc/pair_zbl.txt index ed8423dd50..0287b57fc6 100644 --- a/doc/pair_zbl.txt +++ b/doc/pair_zbl.txt @@ -23,35 +23,51 @@ pair_coeff 1 1 14.0 :pre [Description:] -Style {zbl} computes the Zeigler-Biersack-Littmark (ZBL) repulsive -interaction for describing high-energy collisions between atoms. -"(Zeigler)"_#Zeigler. It includes an additional switching function -S(r) that ramps the energy, force, and curvature smoothly to zero -between an inner and outer cutoff. The switching function is the same -one used in "pair_style lj/gromacs"_pair_gromacs.html. +Style {zbl} computes the Ziegler-Biersack-Littmark (ZBL) screened nuclear +repulsion for describing high-energy collisions between atoms. +"(Ziegler)"_#Ziegler. It includes an additional switching function +that ramps the energy, force, and curvature smoothly to zero +between an inner and outer cutoff. The potential +energy due to a pair of atoms at a distance r_ij is given by: -The inner and outer cutoff are the same for all pairs of -atom types. +:c,image(Eqs/pair_zbl.jpg) -The following coefficient must be defined for each pair of atoms types +where e is the electron +charge, epsilon_0 is the electrical permittivity of vacuum, and +Z_i and Z_j are the nuclear charges of the two atoms in electron +charge units. +The switching +function S(r) is identical to that used by +"pair_style lj/gromacs"_pair_gromacs.html. +Here, the inner and outer cutoff are the same +for all pairs of atom types. + +The following coefficient must be defined for each pair of atom types via the "pair_coeff"_pair_coeff.html command as in the examples above, -or in the data file or restart files read by the -"read_data"_read_data.html or "read_restart"_read_restart.html -commands: +or in the LAMMPS data file. +Z can not be specified for two different atoms types. +Therefore the lists of atom types I and atom types J must match. -Z (dimensionless) :ul +Z (electron charge) :ul Although Z must be defined for all atom type pairs I,J, it is only -stored for individual atom types, i.e. when I = J. Z is usually taken -to be the atomic number of the element that corresponds to the atom -type. +stored for individual atom types, i.e. when I = J. Z is normally equal +to the atomic number of the atom type. + +IMPORTANT NOTE: The numerical values of the exponential decay +constants in the screening function depend +on the unit of distance. In the above equation they are given for +units of angstroms. LAMMPS will automatically convert these values to +the distance unit of the specified LAMMPS "units"_units.html setting. +The values of Z should always be given in units of electron charge. :line [Mixing, shift, table, tail correction, restart, rRESPA info]: For atom type pairs I,J and I != J, the ZBL interaction -is defined by the values of Z for the two atom types. +is defined by the values of Z for the two atom types, as in +the equation above. The ZBL pair style does not support the "pair_modify"_pair_modify.html shift option, since the ZBL @@ -86,6 +102,6 @@ support the {inner}, {middle}, {outer} keywords. :line -:link(Zeigler) -[(Zeigler)] J.F. Zeigler, J. P. Biersack and U. Littmark, "The +:link(Ziegler) +[(Ziegler)] J.F. Ziegler, J. P. Biersack and U. Littmark, "The Stopping and Range of Ions in Matter," Volume 1, Pergamon, 1985.