forked from lijiext/lammps
516 lines
26 KiB
HTML
516 lines
26 KiB
HTML
|
|
|
|
<!DOCTYPE html>
|
|
<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
|
|
<!--[if gt IE 8]><!--> <html class="no-js" lang="en" > <!--<![endif]-->
|
|
<head>
|
|
<meta charset="utf-8">
|
|
|
|
<meta name="viewport" content="width=device-width, initial-scale=1.0">
|
|
|
|
<title>pair_style meam command — LAMMPS documentation</title>
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
<link rel="stylesheet" href="_static/css/theme.css" type="text/css" />
|
|
|
|
|
|
|
|
<link rel="stylesheet" href="_static/sphinxcontrib-images/LightBox2/lightbox2/css/lightbox.css" type="text/css" />
|
|
|
|
|
|
|
|
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
|
|
|
|
|
<script src="_static/js/modernizr.min.js"></script>
|
|
|
|
</head>
|
|
|
|
<body class="wy-body-for-nav" role="document">
|
|
|
|
<div class="wy-grid-for-nav">
|
|
|
|
|
|
<nav data-toggle="wy-nav-shift" class="wy-nav-side">
|
|
<div class="wy-side-nav-search">
|
|
|
|
|
|
|
|
<a href="Manual.html" class="icon icon-home"> LAMMPS
|
|
|
|
|
|
|
|
</a>
|
|
|
|
|
|
<div role="search">
|
|
<form id="rtd-search-form" class="wy-form" action="search.html" method="get">
|
|
<input type="text" name="q" placeholder="Search docs" />
|
|
<input type="hidden" name="check_keywords" value="yes" />
|
|
<input type="hidden" name="area" value="default" />
|
|
</form>
|
|
</div>
|
|
|
|
|
|
</div>
|
|
|
|
<div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
|
|
|
|
|
|
|
|
<ul>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance & scalability</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying & extending LAMMPS</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
|
</ul>
|
|
|
|
|
|
|
|
</div>
|
|
|
|
</nav>
|
|
|
|
<section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
|
|
|
|
|
|
<nav class="wy-nav-top" role="navigation" aria-label="top navigation">
|
|
<i data-toggle="wy-nav-top" class="fa fa-bars"></i>
|
|
<a href="Manual.html">LAMMPS</a>
|
|
</nav>
|
|
|
|
|
|
|
|
<div class="wy-nav-content">
|
|
<div class="rst-content">
|
|
<div role="navigation" aria-label="breadcrumbs navigation">
|
|
<ul class="wy-breadcrumbs">
|
|
<li><a href="Manual.html">Docs</a> »</li>
|
|
|
|
<li>pair_style meam command</li>
|
|
<li class="wy-breadcrumbs-aside">
|
|
|
|
|
|
<a href="http://lammps.sandia.gov">Website</a>
|
|
<a href="Section_commands.html#comm">Commands</a>
|
|
|
|
</li>
|
|
</ul>
|
|
<hr/>
|
|
|
|
</div>
|
|
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
|
<div itemprop="articleBody">
|
|
|
|
<div class="section" id="pair-style-meam-command">
|
|
<span id="index-0"></span><h1>pair_style meam command<a class="headerlink" href="#pair-style-meam-command" title="Permalink to this headline">¶</a></h1>
|
|
<div class="section" id="syntax">
|
|
<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
|
|
<div class="highlight-python"><div class="highlight"><pre>pair_style meam
|
|
</pre></div>
|
|
</div>
|
|
</div>
|
|
<div class="section" id="examples">
|
|
<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
|
|
<div class="highlight-python"><div class="highlight"><pre>pair_style meam
|
|
pair_coeff * * ../potentials/library.meam Si ../potentials/si.meam Si
|
|
pair_coeff * * ../potentials/library.meam Ni Al NULL Ni Al Ni Ni
|
|
</pre></div>
|
|
</div>
|
|
</div>
|
|
<div class="section" id="description">
|
|
<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
|
|
<div class="admonition note">
|
|
<p class="first admonition-title">Note</p>
|
|
<p class="last">The behavior of the MEAM potential for alloy systems has changed
|
|
as of November 2010; see description below of the mixture_ref_t
|
|
parameter</p>
|
|
</div>
|
|
<p>Style <em>meam</em> computes pairwise interactions for a variety of materials
|
|
using modified embedded-atom method (MEAM) potentials
|
|
<a class="reference internal" href="#baskes"><span>(Baskes)</span></a>. Conceptually, it is an extension to the original
|
|
<a class="reference internal" href="pair_eam.html"><em>EAM potentials</em></a> which adds angular forces. It is
|
|
thus suitable for modeling metals and alloys with fcc, bcc, hcp and
|
|
diamond cubic structures, as well as covalently bonded materials like
|
|
silicon and carbon.</p>
|
|
<p>In the MEAM formulation, the total energy E of a system of atoms is
|
|
given by:</p>
|
|
<img alt="_images/pair_meam.jpg" class="align-center" src="_images/pair_meam.jpg" />
|
|
<p>where F is the embedding energy which is a function of the atomic
|
|
electron density rho, and phi is a pair potential interaction. The
|
|
pair interaction is summed over all neighbors J of atom I within the
|
|
cutoff distance. As with EAM, the multi-body nature of the MEAM
|
|
potential is a result of the embedding energy term. Details of the
|
|
computation of the embedding and pair energies, as implemented in
|
|
LAMMPS, are given in <a class="reference internal" href="#gullet"><span>(Gullet)</span></a> and references therein.</p>
|
|
<p>The various parameters in the MEAM formulas are listed in two files
|
|
which are specified by the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command.
|
|
These are ASCII text files in a format consistent with other MD codes
|
|
that implement MEAM potentials, such as the serial DYNAMO code and
|
|
Warp. Several MEAM potential files with parameters for different
|
|
materials are included in the “potentials” directory of the LAMMPS
|
|
distribution with a ”.meam” suffix. All of these are parameterized in
|
|
terms of LAMMPS <a class="reference internal" href="units.html"><em>metal units</em></a>.</p>
|
|
<p>Note that unlike for other potentials, cutoffs for MEAM potentials are
|
|
not set in the pair_style or pair_coeff command; they are specified in
|
|
the MEAM potential files themselves.</p>
|
|
<p>Only a single pair_coeff command is used with the <em>meam</em> style which
|
|
specifies two MEAM files and the element(s) to extract information
|
|
for. The MEAM elements are mapped to LAMMPS atom types by specifying
|
|
N additional arguments after the 2nd filename in the pair_coeff
|
|
command, where N is the number of LAMMPS atom types:</p>
|
|
<ul class="simple">
|
|
<li>MEAM library file</li>
|
|
<li>Elem1, Elem2, ...</li>
|
|
<li>MEAM parameter file</li>
|
|
<li>N element names = mapping of MEAM elements to atom types</li>
|
|
</ul>
|
|
<p>See the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> doc page for alternate ways
|
|
to specify the path for the potential files.</p>
|
|
<p>As an example, the potentials/library.meam file has generic MEAM
|
|
settings for a variety of elements. The potentials/sic.meam file has
|
|
specific parameter settings for a Si and C alloy system. If your
|
|
LAMMPS simulation has 4 atoms types and you want the 1st 3 to be Si,
|
|
and the 4th to be C, you would use the following pair_coeff command:</p>
|
|
<div class="highlight-python"><div class="highlight"><pre>pair_coeff * * library.meam Si C sic.meam Si Si Si C
|
|
</pre></div>
|
|
</div>
|
|
<p>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
|
|
The two filenames are for the library and parameter file respectively.
|
|
The Si and C arguments (between the file names) are the two elements
|
|
for which info will be extracted from the library file. The first
|
|
three trailing Si arguments map LAMMPS atom types 1,2,3 to the MEAM Si
|
|
element. The final C argument maps LAMMPS atom type 4 to the MEAM C
|
|
element.</p>
|
|
<p>If the 2nd filename is specified as NULL, no parameter file is read,
|
|
which simply means the generic parameters in the library file are
|
|
used. Use of the NULL specification for the parameter file is
|
|
discouraged for systems with more than a single element type
|
|
(e.g. alloys), since the parameter file is expected to set element
|
|
interaction terms that are not captured by the information in the
|
|
library file.</p>
|
|
<p>If a mapping value is specified as NULL, the mapping is not performed.
|
|
This can be used when a <em>meam</em> potential is used as part of the
|
|
<em>hybrid</em> pair style. The NULL values are placeholders for atom types
|
|
that will be used with other potentials.</p>
|
|
<p>The MEAM library file provided with LAMMPS has the name
|
|
potentials/library.meam. It is the “meamf” file used by other MD
|
|
codes. Aside from blank and comment lines (start with #) which can
|
|
appear anywhere, it is formatted as a series of entries, each of which
|
|
has 19 parameters and can span multiple lines:</p>
|
|
<p>elt, lat, z, ielement, atwt, alpha, b0, b1, b2, b3, alat, esub, asub,
|
|
t0, t1, t2, t3, rozero, ibar</p>
|
|
<p>The “elt” and “lat” parameters are text strings, such as elt = Si or
|
|
Cu and lat = dia or fcc. Because the library file is used by Fortran
|
|
MD codes, these strings may be enclosed in single quotes, but this is
|
|
not required. The other numeric parameters match values in the
|
|
formulas above. The value of the “elt” string is what is used in the
|
|
pair_coeff command to identify which settings from the library file
|
|
you wish to read in. There can be multiple entries in the library
|
|
file with the same “elt” value; LAMMPS reads the 1st matching entry it
|
|
finds and ignores the rest.</p>
|
|
<p>Other parameters in the MEAM library file correspond to single-element
|
|
potential parameters:</p>
|
|
<pre class="literal-block">
|
|
lat = lattice structure of reference configuration
|
|
z = number of nearest neighbors in the reference structure
|
|
ielement = atomic number
|
|
atwt = atomic weight
|
|
alat = lattice constant of reference structure
|
|
esub = energy per atom (eV) in the reference structure at equilibrium
|
|
asub = "A" parameter for MEAM (see e.g. <a class="reference internal" href="#baskes"><span>(Baskes)</span></a>)
|
|
</pre>
|
|
<p>The alpha, b0, b1, b2, b3, t0, t1, t2, t3 parameters correspond to the
|
|
standard MEAM parameters in the literature <a class="reference internal" href="#baskes"><span>(Baskes)</span></a> (the b
|
|
parameters are the standard beta parameters). The rozero parameter is
|
|
an element-dependent density scaling that weights the reference
|
|
background density (see e.g. equation 4.5 in <a class="reference internal" href="#gullet"><span>(Gullet)</span></a>) and
|
|
is typically 1.0 for single-element systems. The ibar parameter
|
|
selects the form of the function G(Gamma) used to compute the electron
|
|
density; options are</p>
|
|
<div class="highlight-python"><div class="highlight"><pre> 0 => G = sqrt(1+Gamma)
|
|
1 => G = exp(Gamma/2)
|
|
2 => not implemented
|
|
3 => G = 2/(1+exp(-Gamma))
|
|
4 => G = sqrt(1+Gamma)
|
|
-5 => G = +-sqrt(abs(1+Gamma))
|
|
</pre></div>
|
|
</div>
|
|
<p>If used, the MEAM parameter file contains settings that override or
|
|
complement the library file settings. Examples of such parameter
|
|
files are in the potentials directory with a ”.meam” suffix. Their
|
|
format is the same as is read by other Fortran MD codes. Aside from
|
|
blank and comment lines (start with #) which can appear anywhere, each
|
|
line has one of the following forms. Each line can also have a
|
|
trailing comment (starting with #) which is ignored.</p>
|
|
<div class="highlight-python"><div class="highlight"><pre><span class="n">keyword</span> <span class="o">=</span> <span class="n">value</span>
|
|
<span class="n">keyword</span><span class="p">(</span><span class="n">I</span><span class="p">)</span> <span class="o">=</span> <span class="n">value</span>
|
|
<span class="n">keyword</span><span class="p">(</span><span class="n">I</span><span class="p">,</span><span class="n">J</span><span class="p">)</span> <span class="o">=</span> <span class="n">value</span>
|
|
<span class="n">keyword</span><span class="p">(</span><span class="n">I</span><span class="p">,</span><span class="n">J</span><span class="p">,</span><span class="n">K</span><span class="p">)</span> <span class="o">=</span> <span class="n">value</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>The recognized keywords are as follows:</p>
|
|
<p>Ec, alpha, rho0, delta, lattce, attrac, repuls, nn2, Cmin, Cmax, rc, delr,
|
|
augt1, gsmooth_factor, re</p>
|
|
<p>where</p>
|
|
<pre class="literal-block">
|
|
rc = cutoff radius for cutoff function; default = 4.0
|
|
delr = length of smoothing distance for cutoff function; default = 0.1
|
|
rho0(I) = relative density for element I (overwrites value
|
|
read from meamf file)
|
|
Ec(I,J) = cohesive energy of reference structure for I-J mixture
|
|
delta(I,J) = heat of formation for I-J alloy; if Ec_IJ is input as
|
|
zero, then LAMMPS sets Ec_IJ = (Ec_II + Ec_JJ)/2 - delta_IJ
|
|
alpha(I,J) = alpha parameter for pair potential between I and J (can
|
|
be computed from bulk modulus of reference structure
|
|
re(I,J) = equilibrium distance between I and J in the reference
|
|
structure
|
|
Cmax(I,J,K) = Cmax screening parameter when I-J pair is screened
|
|
by K (I<=J); default = 2.8
|
|
Cmin(I,J,K) = Cmin screening parameter when I-J pair is screened
|
|
by K (I<=J); default = 2.0
|
|
lattce(I,J) = lattice structure of I-J reference structure:
|
|
dia = diamond (interlaced fcc for alloy)
|
|
fcc = face centered cubic
|
|
bcc = body centered cubic
|
|
dim = dimer
|
|
b1 = rock salt (NaCl structure)
|
|
hcp = hexagonal close-packed
|
|
c11 = MoSi2 structure
|
|
l12 = Cu3Au structure (lower case L, followed by 12)
|
|
b2 = CsCl structure (interpenetrating simple cubic)
|
|
nn2(I,J) = turn on second-nearest neighbor MEAM formulation for
|
|
I-J pair (see for example <a class="reference internal" href="#lee"><span>(Lee)</span></a>).
|
|
0 = second-nearest neighbor formulation off
|
|
1 = second-nearest neighbor formulation on
|
|
default = 0
|
|
attrac(I,J) = additional cubic attraction term in Rose energy I-J pair potential
|
|
default = 0
|
|
repuls(I,J) = additional cubic repulsive term in Rose energy I-J pair potential
|
|
default = 0
|
|
zbl(I,J) = blend the MEAM I-J pair potential with the ZBL potential for small
|
|
atom separations <a class="reference internal" href="pair_tersoff_zbl.html#zbl"><span>(ZBL)</span></a>
|
|
default = 1
|
|
gsmooth_factor = factor determining the length of the G-function smoothing
|
|
region; only significant for ibar=0 or ibar=4.
|
|
99.0 = short smoothing region, sharp step
|
|
0.5 = long smoothing region, smooth step
|
|
default = 99.0
|
|
augt1 = integer flag for whether to augment t1 parameter by
|
|
3/5*t3 to account for old vs. new meam formulations;
|
|
0 = don't augment t1
|
|
1 = augment t1
|
|
default = 1
|
|
ialloy = integer flag to use alternative averaging rule for t parameters,
|
|
for comparison with the DYNAMO MEAM code
|
|
0 = standard averaging (matches ialloy=0 in DYNAMO)
|
|
1 = alternative averaging (matches ialloy=1 in DYNAMO)
|
|
2 = no averaging of t (use single-element values)
|
|
default = 0
|
|
mixture_ref_t = integer flag to use mixture average of t to compute the background
|
|
reference density for alloys, instead of the single-element values
|
|
(see description and warning elsewhere in this doc page)
|
|
0 = do not use mixture averaging for t in the reference density
|
|
1 = use mixture averaging for t in the reference density
|
|
default = 0
|
|
erose_form = integer value to select the form of the Rose energy function
|
|
(see description below).
|
|
default = 0
|
|
emb_lin_neg = integer value to select embedding function for negative densities
|
|
0 = F(rho)=0
|
|
1 = F(rho) = -asub*esub*rho (linear in rho, matches DYNAMO)
|
|
default = 0
|
|
bkgd_dyn = integer value to select background density formula
|
|
0 = rho_bkgd = rho_ref_meam(a) (as in the reference structure)
|
|
1 = rho_bkgd = rho0_meam(a)*Z_meam(a) (matches DYNAMO)
|
|
default = 0
|
|
</pre>
|
|
<p>Rc, delr, re are in distance units (Angstroms in the case of metal
|
|
units). Ec and delta are in energy units (eV in the case of metal
|
|
units).</p>
|
|
<p>Each keyword represents a quantity which is either a scalar, vector,
|
|
2d array, or 3d array and must be specified with the correct
|
|
corresponding array syntax. The indices I,J,K each run from 1 to N
|
|
where N is the number of MEAM elements being used.</p>
|
|
<p>Thus these lines</p>
|
|
<div class="highlight-python"><div class="highlight"><pre><span class="n">rho0</span><span class="p">(</span><span class="mi">2</span><span class="p">)</span> <span class="o">=</span> <span class="mf">2.25</span>
|
|
<span class="n">alpha</span><span class="p">(</span><span class="mi">1</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span> <span class="o">=</span> <span class="mf">4.37</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>set rho0 for the 2nd element to the value 2.25 and set alpha for the
|
|
alloy interaction between elements 1 and 2 to 4.37.</p>
|
|
<p>The augt1 parameter is related to modifications in the MEAM
|
|
formulation of the partial electron density function. In recent
|
|
literature, an extra term is included in the expression for the
|
|
third-order density in order to make the densities orthogonal (see for
|
|
example <a class="reference internal" href="pair_polymorphic.html#wang"><span>(Wang)</span></a>, equation 3d); this term is included in the
|
|
MEAM implementation in lammps. However, in earlier published work
|
|
this term was not included when deriving parameters, including most of
|
|
those provided in the library.meam file included with lammps, and to
|
|
account for this difference the parameter t1 must be augmented by
|
|
3/5*t3. If augt1=1, the default, this augmentation is done
|
|
automatically. When parameter values are fit using the modified
|
|
density function, as in more recent literature, augt1 should be set to
|
|
0.</p>
|
|
<p>The mixture_ref_t parameter is available to match results with those
|
|
of previous versions of lammps (before January 2011). Newer versions
|
|
of lammps, by default, use the single-element values of the t
|
|
parameters to compute the background reference density. This is the
|
|
proper way to compute these parameters. Earlier versions of lammps
|
|
used an alloy mixture averaged value of t to compute the background
|
|
reference density. Setting mixture_ref_t=1 gives the old behavior.
|
|
WARNING: using mixture_ref_t=1 will give results that are demonstrably
|
|
incorrect for second-neighbor MEAM, and non-standard for
|
|
first-neighbor MEAM; this option is included only for matching with
|
|
previous versions of lammps and should be avoided if possible.</p>
|
|
<p>The parameters attrac and repuls, along with the integer selection
|
|
parameter erose_form, can be used to modify the Rose energy function
|
|
used to compute the pair potential. This function gives the energy of
|
|
the reference state as a function of interatomic spacing. The form of
|
|
this function is:</p>
|
|
<div class="highlight-python"><div class="highlight"><pre>astar = alpha * (r/re - 1.d0)
|
|
if erose_form = 0: erose = -Ec*(1+astar+a3*(astar**3)/(r/re))*exp(-astar)
|
|
if erose_form = 1: erose = -Ec*(1+astar+(-attrac+repuls/r)*(astar**3))*exp(-astar)
|
|
if erose_form = 2: erose = -Ec*(1 +astar + a3*(astar**3))*exp(-astar)
|
|
a3 = repuls, astar < 0
|
|
a3 = attrac, astar >= 0
|
|
</pre></div>
|
|
</div>
|
|
<p>Most published MEAM parameter sets use the default values attrac=repulse=0.
|
|
Setting repuls=attrac=delta corresponds to the form used in several
|
|
recent published MEAM parameter sets, such as <span class="xref std std-ref">(Vallone)</span></p>
|
|
<div class="admonition note">
|
|
<p class="first admonition-title">Note</p>
|
|
<p class="last">The default form of the erose expression in LAMMPS was corrected
|
|
in March 2009. The current version is correct, but may show different
|
|
behavior compared with earlier versions of lammps with the attrac
|
|
and/or repuls parameters are non-zero. To obtain the previous default
|
|
form, use erose_form = 1 (this form does not seem to appear in the
|
|
literature). An alternative form (see e.g. <a class="reference internal" href="#lee2"><span>(Lee2)</span></a>) is
|
|
available using erose_form = 2.</p>
|
|
</div>
|
|
<hr class="docutils" />
|
|
<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
|
|
<p>For atom type pairs I,J and I != J, where types I and J correspond to
|
|
two different element types, mixing is performed by LAMMPS with
|
|
user-specifiable parameters as described above. You never need to
|
|
specify a pair_coeff command with I != J arguments for this style.</p>
|
|
<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
|
|
shift, table, and tail options.</p>
|
|
<p>This pair style does not write its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, since it is stored in potential files. Thus, you
|
|
need to re-specify the pair_style and pair_coeff commands in an input
|
|
script that reads a restart file.</p>
|
|
<p>This pair style can only be used via the <em>pair</em> keyword of the
|
|
<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command. It does not support the
|
|
<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
|
|
</div>
|
|
<hr class="docutils" />
|
|
<div class="section" id="restrictions">
|
|
<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
|
|
<p>This style is part of the MEAM package. It is only enabled if LAMMPS
|
|
was built with that package, which also requires the MEAM library be
|
|
built and linked with LAMMPS. See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
|
|
</div>
|
|
<div class="section" id="related-commands">
|
|
<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
|
|
<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, <a class="reference internal" href="pair_eam.html"><em>pair_style eam</em></a>,
|
|
<a class="reference internal" href="pair_meam_spline.html"><em>pair_style meam/spline</em></a></p>
|
|
<p><strong>Default:</strong> none</p>
|
|
<hr class="docutils" />
|
|
<p id="baskes"><strong>(Baskes)</strong> Baskes, Phys Rev B, 46, 2727-2742 (1992).</p>
|
|
<p id="gullet"><strong>(Gullet)</strong> Gullet, Wagner, Slepoy, SANDIA Report 2003-8782 (2003).
|
|
This report may be accessed on-line via <a class="reference external" href="http://infoserve.sandia.gov/sand_doc/2003/038782.pdf">this link</a>.</p>
|
|
<p id="lee"><strong>(Lee)</strong> Lee, Baskes, Phys. Rev. B, 62, 8564-8567 (2000).</p>
|
|
<p id="lee2"><strong>(Lee2)</strong> Lee, Baskes, Kim, Cho. Phys. Rev. B, 64, 184102 (2001).</p>
|
|
<p id="valone"><strong>(Valone)</strong> Valone, Baskes, Martin, Phys. Rev. B, 73, 214209 (2006).</p>
|
|
<p id="wang"><strong>(Wang)</strong> Wang, Van Hove, Ross, Baskes, J. Chem. Phys., 121, 5410 (2004).</p>
|
|
<p id="zbl"><strong>(ZBL)</strong> J.F. Ziegler, J.P. Biersack, U. Littmark, “Stopping and Ranges
|
|
of Ions in Matter”, Vol 1, 1985, Pergamon Press.</p>
|
|
</div>
|
|
</div>
|
|
|
|
|
|
</div>
|
|
</div>
|
|
<footer>
|
|
|
|
|
|
<hr/>
|
|
|
|
<div role="contentinfo">
|
|
<p>
|
|
© Copyright 2013 Sandia Corporation.
|
|
</p>
|
|
</div>
|
|
Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
|
|
|
|
</footer>
|
|
|
|
</div>
|
|
</div>
|
|
|
|
</section>
|
|
|
|
</div>
|
|
|
|
|
|
|
|
|
|
|
|
<script type="text/javascript">
|
|
var DOCUMENTATION_OPTIONS = {
|
|
URL_ROOT:'./',
|
|
VERSION:'',
|
|
COLLAPSE_INDEX:false,
|
|
FILE_SUFFIX:'.html',
|
|
HAS_SOURCE: true
|
|
};
|
|
</script>
|
|
<script type="text/javascript" src="_static/jquery.js"></script>
|
|
<script type="text/javascript" src="_static/underscore.js"></script>
|
|
<script type="text/javascript" src="_static/doctools.js"></script>
|
|
<script type="text/javascript" src="https://cdn.mathjax.org/mathjax/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML"></script>
|
|
<script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2/js/jquery-1.11.0.min.js"></script>
|
|
<script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2/js/lightbox.min.js"></script>
|
|
<script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2-customize/jquery-noconflict.js"></script>
|
|
|
|
|
|
|
|
|
|
|
|
<script type="text/javascript" src="_static/js/theme.js"></script>
|
|
|
|
|
|
|
|
|
|
<script type="text/javascript">
|
|
jQuery(function () {
|
|
SphinxRtdTheme.StickyNav.enable();
|
|
});
|
|
</script>
|
|
|
|
|
|
</body>
|
|
</html> |