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Changed the form of cubic term in erose 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2686 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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athomps 2009-03-18 22:29:16 +00:00
parent 3809da3883
commit fecaf12b5f
1 changed files with 6 additions and 1 deletions
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7
doc/pair_meam.txt
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@ -215,7 +215,9 @@ erose = -Ec*(1+astar+a3*(astar**3)/(r/re))*exp(-astar)
a3 = repuls, astar < 0
a3 = attrac, astar >= 0 :pre
In most cases the default values attrac = repulse = 0 are sufficient.
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 "(Vallone)"_#Vallone
:line
@ -270,3 +272,6 @@ This report may be accessed on-line via "this link"_sandreport.
:link(Wang)
[(Wang)] Wang, Van Hove, Ross, Baskes, J. Chem. Phys., 121, 5410 (2004).
:link(Valone)
[(Valone)] Valone, Baskes, Martin, Phys. Rev. B, 73, 214209 (2006).