diff --git a/doc/src/pair_meam.rst b/doc/src/pair_meam.rst index ae8b96a47d..194afeb1ff 100644 --- a/doc/src/pair_meam.rst +++ b/doc/src/pair_meam.rst @@ -11,7 +11,9 @@ Syntax .. code-block:: LAMMPS - pair_style meam + pair_style meam [ms] + +* ms = use multi-state MEAM (optional) Examples """""""" @@ -351,6 +353,14 @@ Most published MEAM parameter sets use the default values *attrac* = *repulse* = Setting *repuls* = *attrac* = *delta* corresponds to the form used in several recent published MEAM parameter sets, such as :ref:`(Valone) ` +The optional *ms* flag activates multi-state MEAM (MS-MEAM) according to :ref:`(Baskes2) `. +This requires 6 extra parameters in the MEAM library file, resulting in 25 parameters ordered like: + +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*. + ---------- .. include:: accel_styles.rst @@ -421,6 +431,10 @@ none **(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