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Modified for of cubic term in Rose equation of state 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2684 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps 2009-03-18 18:11:39 +00:00
parent 8988fc3018
commit 536bdf48d6
2 changed files with 5 additions and 3 deletions
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4
doc/pair_meam.txt
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@ -211,7 +211,9 @@ energy of the reference state as a function of interatomic spacing.
The form of this function is:
astar = alpha * (r/re - 1.d0)
erose = -Ec*(1+astar+(-attrac+repuls/r)*(astar**3))*exp(-astar) :pre
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.

4
lib/meam/meam_setup_done.F
View File

@ -678,8 +678,8 @@ c
else if (astar.lt.0) then
a3 = repuls
endif
c erose = -Ec * (1 + astar + a3*(astar**3)/(r/re)) * exp(-astar)
erose = -Ec*(1+astar+(-attrac+repuls/r)*(astar**3))*exp(-astar)
erose = -Ec * (1 + astar + a3*(astar**3)/(r/re)) * exp(-astar)
c erose = -Ec*(1+astar+(-attrac+repuls/r)*(astar**3))*exp(-astar)
endif
return