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lammps/doc/src/pair_meam.rst
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.. index:: pair_style meam
.. index:: pair_style meam/kk
.. index:: pair_style meam/ms
.. index:: pair_style meam/ms/kk
pair_style meam command
=========================
Accelerator Variants: *meam/kk*
pair_style meam/ms command
==========================
Accelerator Variants: *meam/ms/kk*
Syntax
""""""
.. code-block:: LAMMPS
pair_style style
* style = *meam* or *meam/ms*
Examples
""""""""
.. code-block:: LAMMPS
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
pair_style meam/ms
pair_coeff * * ../potentials/library.msmeam H Ga ../potentials/HGa.meam H Ga
Description
"""""""""""
.. note::
The behavior of the MEAM potential for alloy systems has changed
as of November 2010; see description below of the mixture_ref_t
parameter
Pair style *meam* computes non-bonded interactions for a variety of
materials using the modified embedded-atom method (MEAM) :ref:`(Baskes)
<Baskes>`. Conceptually, it is an extension to the original :doc:`EAM
method <pair_eam>` which adds angular forces. It is thus suitable for
modeling metals and alloys with fcc, bcc, hcp and diamond cubic
structures, as well as materials with covalent interactions like silicon
and carbon.
The *meam* pair style is a translation of the original Fortran version
to C++. It is functionally equivalent but more efficient and has
additional features. The Fortran version of the *meam* pair style has
been removed from LAMMPS after the 12 December 2018 release.
Pair style *meam/ms* uses the multi-state MEAM (MS-MEAM) method
according to :ref:`(Baskes2) <Baskes2>`, which is an extension to MEAM.
This pair style is mostly equivalent to *meam* and differs only
where noted in the documentation below.
In the MEAM formulation, the total energy E of a system of atoms is
given by:
.. math::
E = \sum_i \left\{ F_i(\bar{\rho}_i)
+ \frac{1}{2} \sum_{i \neq j} \phi_{ij} (r_{ij}) \right\}
where *F* is the embedding energy which is a function of the atomic
electron density :math:`\rho`, and :math:`\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 :ref:`(Gullet) <Gullet>` and references therein.
The various parameters in the MEAM formulas are listed in two files
which are specified by the :doc:`pair_coeff <pair_coeff>` 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 :doc:`metal units <units>`.
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.
Only a single pair_coeff command is used with the *meam* 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 second filename in the pair_coeff
command, where N is the number of LAMMPS atom types:
* MEAM library file
* Element1, Element2, ...
* MEAM parameter file
* N element names = mapping of MEAM elements to atom types
See the :doc:`pair_coeff <pair_coeff>` page for alternate ways
to specify the path for the potential files.
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 first 3 to be Si,
and the fourth to be C, you would use the following pair_coeff command:
.. code-block:: LAMMPS
pair_coeff * * library.meam Si C sic.meam Si Si Si C
The first 2 arguments must be \* \* so as to span all LAMMPS atom types.
The first filename is the element library file. The list of elements following
it extracts lines from the library file and assigns numeric indices to these
elements. The second filename is the alloy parameter file, which refers to
elements using the numeric indices assigned before.
The arguments after the parameter file map LAMMPS atom types to elements, i.e.
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.
If the second 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.
If a mapping value is specified as NULL, the mapping is not performed.
This can be used when a *meam* 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.
.. note::
If the second filename is NULL, the element names between the two
filenames can appear in any order, e.g. "Si C" or "C Si" in the
example above. However, if the second filename is **not** NULL (as in the
example above), it contains settings that are indexed **by numbers**
for the elements that precede it. Thus you need to ensure that you list
the elements between the filenames in an order consistent with how the
values in the second filename are indexed. See details below on the
syntax for settings in the second file.
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 (starting with # which can
appear anywhere), it is formatted as a series of entries, each of which
has 19 parameters and can span multiple lines:
elt, lat, z, ielement, atwt, alpha, b0, b1, b2, b3, alat, esub, asub,
t0, t1, t2, t3, rozero, ibar
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 first matching entry it
finds and ignores the rest.
Other parameters in the MEAM library file correspond to single-element
potential parameters:
.. parsed-literal::
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. :ref:`(Baskes) <Baskes>`)
The *alpha*, *b0*, *b1*, *b2*, *b3*, *t0*, *t1*, *t2*, *t3* parameters correspond to the
standard MEAM parameters in the literature :ref:`(Baskes) <Baskes>` (the b
parameters are the standard beta parameters). Note that only parameters
normalized to *t0 = 1.0* are supported. The *rozero* parameter is
an element-dependent density scaling that weights the reference
background density (see e.g. equation 4.5 in :ref:`(Gullet) <Gullet>`) 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
.. parsed-literal::
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))
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.
.. parsed-literal::
keyword = value
keyword(I) = value
keyword(I,J) = value
keyword(I,J,K) = value
The indices I, J, K correspond to the elements selected from the
MEAM library file numbered in the order of how those elements were
selected starting from 1. Thus for the example given before
.. code-block:: LAMMPS
pair_coeff * * library.meam Si C sic.meam Si Si Si C
an index of 1 would refer to Si and an index of 2 to C.
The recognized keywords for the parameter file are as follows:
.. parsed-literal::
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:
fcc = face centered cubic
bcc = body centered cubic
hcp = hexagonal close-packed
dim = dimer
dia = diamond (interlaced fcc for alloy)
dia3= diamond structure with primary 1NN and secondary 3NN interaction
b1 = rock salt (NaCl structure)
c11 = MoSi2 structure
l12 = Cu3Au structure (lower case L, followed by 12)
b2 = CsCl structure (interpenetrating simple cubic)
ch4 = methane-like structure, only for binary system
lin = linear structure (180 degree angle)
zig = zigzag structure with a uniform angle
tri = H2O-like structure that has an angle
sc = simple cubic
nn2(I,J) = turn on second-nearest neighbor MEAM formulation for
I-J pair (see for example :ref:`(Lee) <Lee>`).
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 :ref:`(ZBL) <ZBL>`
default = 1
theta(I,J) = angle between three atoms in line, zigzag, and trimer reference structures in degrees
default = 180
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
*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).
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.
Thus these lines
.. parsed-literal::
rho0(2) = 2.25
alpha(1,2) = 4.37
set *rho0* for the second element to the value 2.25 and set *alpha* for the
alloy interaction between elements 1 and 2 to 4.37.
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 :ref:`(Wang) <Wang2>`, 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.
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.
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:
.. parsed-literal::
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
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 :ref:`(Valone) <Valone>`
Then using *meam/ms* pair style the multi-state MEAM (MS-MEAM) method is
activated. This requires 6 extra parameters in the MEAM library file,
resulting in 25 parameters ordered that are ordered like this:
elt, lat, z, ielement, atwt, alpha, b0, b1, b2, b3, b1m, b2m, b3m, alat, esub, asub,
t0, t1, t2, t3, t1m, t2m, t3m, rozero, ibar
The 6 extra MS-MEAM parameters are *b1m, b2m, b3m, t1m, t2m, t3m*.
In the LAMMPS ``potentials`` folder, compatible files have an ".msmeam" extension.
----------
.. include:: accel_styles.rst
----------
.. note::
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. :ref:`(Lee2) <Lee2>`) is
available using *erose_form* = 2.
----------
Mixing, shift, table, tail correction, restart, rRESPA info
"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
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.
This pair style does not support the :doc:`pair_modify <pair_modify>`
*shift*, *table*, and *tail* options.
This pair style does not write its information to :doc:`binary restart files <restart>`,
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.
This pair style can only be used via the *pair* keyword of the
:doc:`run_style respa <run_style>` command. It does not support the
*inner*, *middle*, *outer* keywords.
----------
Restrictions
""""""""""""
The *meam* and *meam/ms* pair styles are provided in the MEAM
package. They are only enabled if LAMMPS was built with that package.
See the :doc:`Build package <Build_package>` page for more info.
The maximum number of elements that can be read from the MEAM library
file is determined at compile time. The default is 8. If you need
support for more elements, you have to change the the constant 'MAXELT'
at the beginning of the file ``src/MEAM/meam.h`` and update/recompile
LAMMPS. There is no limit on the number of atoms types.
Related commands
""""""""""""""""
:doc:`pair_coeff <pair_coeff>`, :doc:`pair_style eam <pair_eam>`,
:doc:`pair_style meam/spline <pair_meam_spline>`
Default
"""""""
none
----------
.. _Baskes:
**(Baskes)** Baskes, Phys Rev B, 46, 2727-2742 (1992).
.. _Baskes2:
**(Baskes2)** Baskes, Phys Rev B, 75, 094113 (2007).
.. _Gullet:
**(Gullet)** Gullet, Wagner, Slepoy, SANDIA Report 2003-8782 (2003). DOI:10.2172/918395
This report may be accessed on-line via `this link <https://download.lammps.org/pdfs/MEAM_report_2003.pdf>`_.
.. _Lee:
**(Lee)** Lee, Baskes, Phys. Rev. B, 62, 8564-8567 (2000).
.. _Lee2:
**(Lee2)** Lee, Baskes, Kim, Cho. Phys. Rev. B, 64, 184102 (2001).
.. _Valone:
**(Valone)** Valone, Baskes, Martin, Phys. Rev. B, 73, 214209 (2006).
.. _Wang2:
**(Wang)** Wang, Van Hove, Ross, Baskes, J. Chem. Phys., 121, 5410 (2004).
.. _ZBL:
**(ZBL)** J.F. Ziegler, J.P. Biersack, U. Littmark, "Stopping and Ranges
of Ions in Matter", Vol 1, 1985, Pergamon Press.
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