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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13726 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp 2015-07-27 14:41:27 +00:00
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11
doc/pair_bop.html
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@ -40,9 +40,14 @@ transferability to different phases can approach that of quantum
mechanical methods. This potential is similar to the original BOP
developed by Pettifor (<A HREF = "#Pettifor_1">Pettifor_1</A>,
<A HREF = "#Pettifor_2">Pettifor_2</A>, <A HREF = "#Pettifor_3">Pettifor_3</A>) and later updated
by Murdick, Zhou, and Ward (<A HREF = "#Murdick">Murdick</A>, <A HREF = "#Ward">Ward</A>). As of
summer 2015, BOP potential files for these systems are provide with
LAMMPS: AlCu, CCu, CdTe, CuH, GaAs.
by Murdick, Zhou, and Ward (<A HREF = "#Murdick">Murdick</A>, <A HREF = "#Ward">Ward</A>).
Currently, BOP potential files for these systems are provided with
LAMMPS: AlCu, CCu, CdTe, CdTeSe, CdZnTe, CuH, GaAs. A sysstem with
only a subset of these elements, including a single element (e.g. C or
Cu or Al or Ga or Zn or CdZn), can also be modeled by using the
appropriate alloy file and assigning all atom types to the
singleelement or subset of elements via the pair_coeff command, as
discussed below.
</P>
<P>The BOP potential consists of three terms:
</P>

11
doc/pair_bop.txt
View File

@ -34,9 +34,14 @@ transferability to different phases can approach that of quantum
mechanical methods. This potential is similar to the original BOP
developed by Pettifor ("Pettifor_1"_#Pettifor_1,
"Pettifor_2"_#Pettifor_2, "Pettifor_3"_#Pettifor_3) and later updated
by Murdick, Zhou, and Ward ("Murdick"_#Murdick, "Ward"_#Ward). As of
summer 2015, BOP potential files for these systems are provide with
LAMMPS: AlCu, CCu, CdTe, CuH, GaAs.
by Murdick, Zhou, and Ward ("Murdick"_#Murdick, "Ward"_#Ward).
Currently, BOP potential files for these systems are provided with
LAMMPS: AlCu, CCu, CdTe, CdTeSe, CdZnTe, CuH, GaAs. A sysstem with
only a subset of these elements, including a single element (e.g. C or
Cu or Al or Ga or Zn or CdZn), can also be modeled by using the
appropriate alloy file and assigning all atom types to the
singleelement or subset of elements via the pair_coeff command, as
discussed below.
The BOP potential consists of three terms: