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sjplimp 2009-11-05 19:59:04 +00:00
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2
doc/Section_commands.html
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@ -390,7 +390,7 @@ potentials. Click on the style itself for a full description:
</P>
<DIV ALIGN=center><TABLE BORDER=1 >
<TR ALIGN="center"><TD ><A HREF = "pair_buck_coul.html">buck/coul</A></TD><TD ><A HREF = "pair_cmm.html">cg/cmm</A></TD><TD ><A HREF = "pair_cmm.html">cg/cmm/coul/cut</A></TD><TD ><A HREF = "pair_cmm.html">cg/cmm/coul/long</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_lj_coul.html">lj/coul</A>
<TR ALIGN="center"><TD ><A HREF = "pair_eam.html">eam/cd</A></TD><TD ><A HREF = "pair_lj_coul.html">lj/coul</A>
</TD></TR></TABLE></DIV>
<HR>

1
doc/Section_commands.txt
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@ -565,6 +565,7 @@ These are pair styles contributed by users, which can be used if
"cg/cmm"_pair_cmm.html,
"cg/cmm/coul/cut"_pair_cmm.html,
"cg/cmm/coul/long"_pair_cmm.html,
"eam/cd"_pair_eam.html,
"lj/coul"_pair_lj_coul.html :tb(c=4,ea=c)
:line

65
doc/pair_eam.html
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@ -17,6 +17,8 @@
</H3>
<H3>pair_style eam/alloy/opt command
</H3>
<H3>pair_style eam/cd command
</H3>
<H3>pair_style eam/fs command
</H3>
<H3>pair_style eam/fs/opt command
@ -25,7 +27,7 @@
</P>
<PRE>pair_style style
</PRE>
<UL><LI>style = <I>eam</I> or <I>eam/alloy</I> or <I>eam/fs</I> or <I>eam/opt</I> or <I>eam/alloy/opt</I> or <I>eam/fs/opt</I>
<UL><LI>style = <I>eam</I> or <I>eam/alloy</I> or <I>eam/cd</I> or <I>eam/fs</I> or <I>eam/opt</I> or <I>eam/alloy/opt</I> or <I>eam/fs/opt</I>
</UL>
<P><B>Examples:</B>
</P>
@ -38,6 +40,9 @@ pair_coeff 1*3 1*3 niu3.eam
pair_style eam/alloy/opt
pair_coeff * * ../potentials/nialhjea.eam.alloy Ni Al Ni Ni
</PRE>
<PRE>pair_style eam/cd
pair_coeff * * ../potentials/FeCr.cdeam Fe Cr
</PRE>
<PRE>pair_style eam/fs
pair_style eam/fs/opt
pair_coeff * * nialhjea.eam.fs Ni Al Ni Ni
@ -77,9 +82,9 @@ can be modeled using multiple <I>funcfl</I> files and style <I>eam</I>. For the
alloy case LAMMPS mixes the single-element potentials to produce alloy
potentials, the same way that DYNAMO does. Alternatively, a single
DYNAMO <I>setfl</I> file or Finnis/Sinclair EAM file can be used by LAMMPS
to model alloy systems by invoking the <I>eam/alloy</I> or <I>eam/fs</I> styles
as described below. These files require no mixing since they specify
alloy interactions explicitly.
to model alloy systems by invoking the <I>eam/alloy</I> or <I>eam/cd</I> or
<I>eam/fs</I> styles as described below. These files require no mixing
since they specify alloy interactions explicitly.
</P>
<P>There are several WWW sites that distribute and document EAM
potentials stored in DYNAMO or other formats:
@ -257,6 +262,34 @@ pairs.
</P>
<HR>
<P>Style <I>eam/cd</I> is similar to the <I>eam/alloy</I> style, except that it
computes alloy pairwise interactions using the concentration-dependent
embedded-atom method (CD-EAM). This model can reproduce the enthalpy
of mixing of alloys over the full composition range, as described in
<A HREF = "#Stukowski">(Stukowski)</A>.
</P>
<P>The pair_coeff command is specified the same as for the <I>eam/alloy</I>
style. However the DYNAMO <I>setfl</I> file must has two
lines added to it, at the end of the file:
</P>
<UL><LI>line 1: Comment line (ignored)
<LI>line 2: N Coefficient0 Coefficient1 ... CoeffincientN
</UL>
<P>The last line begins with the degree <I>N</I> of the polynomial function
<I>h(x)</I> that modifies the cross interaction between A and B elements.
Then <I>N+1</I> coefficients for the terms of the polynomial are then
listed.
</P>
<P>Modified EAM <I>setfl</I> files used with the <I>eam/cd</I> style must contain
exactly two elements, i.e. in the current implementation the <I>cd/eam</I>
style only supports binary alloys. The first and second elements in
the input EAM file are always taken as the <I>A</I> and <I>B</I> species.
</P>
<P><I>CD-EAM</I> files in the <I>potentials</I> directory of the LAMMPS
distribution have a ".cdeam" suffix.
</P>
<HR>
<P>Style <I>eam/fs</I> computes pairwise interactions for metals and metal
alloys using a generalized form of EAM potentials due to Finnis and
Sinclair <A HREF = "#Finnis">(Finnis)</A>. The total energy Ei of an atom I is
@ -360,12 +393,19 @@ an input script that reads a restart file.
<P><B>Restrictions:</B>
</P>
<P>All of these styles except those ending in <I>opt</I> are part of the
"manybody" package. They are only enabled if LAMMPS was built with
that package (which it is by default). The styles ending in <I>opt</I> are
part of the "opt" package and also require the "manybody" package.
They are only enabled if LAMMPS was built with those packages. See
the <A HREF = "Section_start.html#2_3">Making LAMMPS</A> section for more info.
<P>All of these styles except those ending in <I>opt</I> and the <I>eam/cd</I>
style are part of the "manybody" package. They are only enabled if
LAMMPS was built with that package (which it is by default).
</P>
<P>The styles ending in <I>opt</I> are part of the "opt" package and also
require the "manybody" package. They are only enabled if LAMMPS was
built with those packages. See the <A HREF = "Section_start.html#2_3">Making
LAMMPS</A> section for more info.
</P>
<P>The <I>eam/cd</I> style is part of the "user-cd-eam" package and also
requires the "manybody" package. It is only enabled if LAMMPS was
built with those packages. See the <A HREF = "Section_start.html#2_3">Making
LAMMPS</A> section for more info.
</P>
<P><B>Related commands:</B>
</P>
@ -393,4 +433,9 @@ Daw, Baskes, Phys Rev B, 29, 6443 (1984).
<P><B>(Finnis)</B> Finnis, Sinclair, Philosophical Magazine A, 50, 45 (1984).
</P>
<A NAME = "Stukowski"></A>
<P><B>(Stukowski)</B> Stukowski, Sadigh, Erhart, Caro; Modeling Simulation
Materials Science & Engineering, 7, 075005 (2009).
</P>
</HTML>

63
doc/pair_eam.txt
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@ -10,6 +10,7 @@ pair_style eam command :h3
pair_style eam/opt command :h3
pair_style eam/alloy command :h3
pair_style eam/alloy/opt command :h3
pair_style eam/cd command :h3
pair_style eam/fs command :h3
pair_style eam/fs/opt command :h3
@ -17,7 +18,7 @@ pair_style eam/fs/opt command :h3
pair_style style :pre
style = {eam} or {eam/alloy} or {eam/fs} or {eam/opt} or {eam/alloy/opt} or {eam/fs/opt} :ul
style = {eam} or {eam/alloy} or {eam/cd} or {eam/fs} or {eam/opt} or {eam/alloy/opt} or {eam/fs/opt} :ul
[Examples:]
@ -30,6 +31,9 @@ pair_style eam/alloy
pair_style eam/alloy/opt
pair_coeff * * ../potentials/nialhjea.eam.alloy Ni Al Ni Ni :pre
pair_style eam/cd
pair_coeff * * ../potentials/FeCr.cdeam Fe Cr :pre
pair_style eam/fs
pair_style eam/fs/opt
pair_coeff * * nialhjea.eam.fs Ni Al Ni Ni :pre
@ -69,9 +73,9 @@ can be modeled using multiple {funcfl} files and style {eam}. For the
alloy case LAMMPS mixes the single-element potentials to produce alloy
potentials, the same way that DYNAMO does. Alternatively, a single
DYNAMO {setfl} file or Finnis/Sinclair EAM file can be used by LAMMPS
to model alloy systems by invoking the {eam/alloy} or {eam/fs} styles
as described below. These files require no mixing since they specify
alloy interactions explicitly.
to model alloy systems by invoking the {eam/alloy} or {eam/cd} or
{eam/fs} styles as described below. These files require no mixing
since they specify alloy interactions explicitly.
There are several WWW sites that distribute and document EAM
potentials stored in DYNAMO or other formats:
@ -249,6 +253,34 @@ pairs.
:line
Style {eam/cd} is similar to the {eam/alloy} style, except that it
computes alloy pairwise interactions using the concentration-dependent
embedded-atom method (CD-EAM). This model can reproduce the enthalpy
of mixing of alloys over the full composition range, as described in
"(Stukowski)"_#Stukowski.
The pair_coeff command is specified the same as for the {eam/alloy}
style. However the DYNAMO {setfl} file must has two
lines added to it, at the end of the file:
line 1: Comment line (ignored)
line 2: N Coefficient0 Coefficient1 ... CoeffincientN :ul
The last line begins with the degree {N} of the polynomial function
{h(x)} that modifies the cross interaction between A and B elements.
Then {N+1} coefficients for the terms of the polynomial are then
listed.
Modified EAM {setfl} files used with the {eam/cd} style must contain
exactly two elements, i.e. in the current implementation the {cd/eam}
style only supports binary alloys. The first and second elements in
the input EAM file are always taken as the {A} and {B} species.
{CD-EAM} files in the {potentials} directory of the LAMMPS
distribution have a ".cdeam" suffix.
:line
Style {eam/fs} computes pairwise interactions for metals and metal
alloys using a generalized form of EAM potentials due to Finnis and
Sinclair "(Finnis)"_#Finnis. The total energy Ei of an atom I is
@ -352,12 +384,19 @@ The eam pair styles can only be used via the {pair} keyword of the
[Restrictions:]
All of these styles except those ending in {opt} are part of the
"manybody" package. They are only enabled if LAMMPS was built with
that package (which it is by default). The styles ending in {opt} are
part of the "opt" package and also require the "manybody" package.
They are only enabled if LAMMPS was built with those packages. See
the "Making LAMMPS"_Section_start.html#2_3 section for more info.
All of these styles except those ending in {opt} and the {eam/cd}
style are part of the "manybody" package. They are only enabled if
LAMMPS was built with that package (which it is by default).
The styles ending in {opt} are part of the "opt" package and also
require the "manybody" package. They are only enabled if LAMMPS was
built with those packages. See the "Making
LAMMPS"_Section_start.html#2_3 section for more info.
The {eam/cd} style is part of the "user-cd-eam" package and also
requires the "manybody" package. It is only enabled if LAMMPS was
built with those packages. See the "Making
LAMMPS"_Section_start.html#2_3 section for more info.
[Related commands:]
@ -380,3 +419,7 @@ Daw, Baskes, Phys Rev B, 29, 6443 (1984).
:link(Finnis)
[(Finnis)] Finnis, Sinclair, Philosophical Magazine A, 50, 45 (1984).
:link(Stukowski)
[(Stukowski)] Stukowski, Sadigh, Erhart, Caro; Modeling Simulation
Materials Science & Engineering, 7, 075005 (2009).