diff --git a/doc/Section_commands.html b/doc/Section_commands.html index f70c1e1445..bc316d8b15 100644 --- a/doc/Section_commands.html +++ b/doc/Section_commands.html @@ -481,8 +481,9 @@ potentials. Click on the style itself for a full description: lubricateUlubricateU/polymeammie/cut morseperi/lpsperi/pmbreax reboresquaredsoftsw -tabletersofftersoff/zbltip4p/cut -tip4p/longtri/ljyukawayukawa/colloid +tabletersofftersoff/modtersoff/zbl +tip4p/cuttip4p/longtri/ljyukawa +yukawa/colloid

These are pair styles contributed by users, which can be used if diff --git a/doc/Section_commands.txt b/doc/Section_commands.txt index 2ae98849c3..525b181b47 100644 --- a/doc/Section_commands.txt +++ b/doc/Section_commands.txt @@ -781,6 +781,7 @@ potentials. Click on the style itself for a full description: "sw"_pair_sw.html, "table"_pair_table.html, "tersoff"_pair_tersoff.html, +"tersoff/mod"_pair_tersoff_mod.html, "tersoff/zbl"_pair_tersoff_zbl.html, "tip4p/cut"_pair_coul.html, "tip4p/long"_pair_coul.html, diff --git a/doc/pair_tersoff_mod.html b/doc/pair_tersoff_mod.html index c7312affad..9923fb9a65 100644 --- a/doc/pair_tersoff_mod.html +++ b/doc/pair_tersoff_mod.html @@ -11,8 +11,6 @@

pair_style tersoff/mod command

-

pair_style tersoff/mod/omp -

Syntax:

pair_style tersoff/mod 
@@ -20,30 +18,32 @@
 

Examples:

pair_style tersoff/mod
-pair_coeff * * Si.tersoff_mod Si Si 
+pair_coeff * * Si.tersoff.mod Si Si 
 

Description:

-

The tersoff/mod style computes a bond-order type interatomic potential -(Kumagai) based on a 3-body Tersoff potential (Tersoff_1), -(Tersoff_2) with modified cutoff function and angular-dependent -term, giving the energy E of a system of atoms as +

The tersoff/mod style computes a bond-order type interatomic +potential (Kumagai) based on a 3-body Tersoff potential +(Tersoff_1), (Tersoff_2) with modified +cutoff function and angular-dependent term, giving the energy E of a +system of atoms as

where f_R is a two-body term and f_A includes three-body interactions. The summations in the formula are over all neighbors J and K of atom I -within a cutoff distance = R + D. +within a cutoff distance = R + D.

-

The modified cutoff function f_C proposed by (Murty) and having a -continuous second-order differential is employed. The angular-dependent -term g(theta) was modified to increase the flexibility of the potential. +

The modified cutoff function f_C proposed by (Murty) and +having a continuous second-order differential is employed. The +angular-dependent term g(theta) was modified to increase the +flexibility of the potential.

-

The tersoff/mod potential is fitted to both the elastic constants and -melting point by employing the modified Tersoff potential function form -in which the angular-dependent term is improved. The model performs extremely -well in describing the crystalline, liquid, and amorphous phases -(Schelling). +

The tersoff/mod potential is fitted to both the elastic constants +and melting point by employing the modified Tersoff potential function +form in which the angular-dependent term is improved. The model +performs extremely well in describing the crystalline, liquid, and +amorphous phases (Schelling).

Only a single pair_coeff command is used with the tersoff/mod style which specifies a Tersoff/MOD potential file with parameters for all @@ -63,15 +63,16 @@ pair_coeff command:

The 1st 2 arguments must be * * so as to span all LAMMPS atom types. The three Si arguments map LAMMPS atom types 1,2,3 to the Si element in the Tersoff/MOD file. If a mapping value is specified as NULL, the -mapping is not performed. This can be used when a tersoff/mod potential -is used as part of the hybrid pair style. The NULL values are -placeholders for atom types that will be used with other potentials. +mapping is not performed. This can be used when a tersoff/mod +potential is used as part of the hybrid pair style. The NULL values +are placeholders for atom types that will be used with other +potentials.

-

Tersoff/MOD file in the potentials directory of the LAMMPS distribution -have a ".tersoff_mod" suffix. Lines that are not blank or comments -(starting with #) define parameters for a triplet of elements. The -parameters in a single entry correspond to coefficients in the formula -above: +

Tersoff/MOD file in the potentials directory of the LAMMPS +distribution have a ".tersoff.mod" suffix. Lines that are not blank +or comments (starting with #) define parameters for a triplet of +elements. The parameters in a single entry correspond to coefficients +in the formula above: