From 1d85b26103c1ffa510d5da53ce036c3340063ecf Mon Sep 17 00:00:00 2001 From: athomps Date: Thu, 18 Jan 2007 00:26:12 +0000 Subject: [PATCH] added cdte.sw and added comment to si.sw git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@246 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- potentials/cdte.sw | 34 ++++++++++++++++++++++++++++++++++ potentials/si.sw | 5 +++++ 2 files changed, 39 insertions(+) create mode 100644 potentials/cdte.sw diff --git a/potentials/cdte.sw b/potentials/cdte.sw new file mode 100644 index 0000000000..cc96cbd68d --- /dev/null +++ b/potentials/cdte.sw @@ -0,0 +1,34 @@ +# Stillinger-Weber parameters for CdTe +# Parameters are from: +# +# Wang, Stroud, and Markworth, PhysRevB, 40,5, 1989 +# +# these entries are in LAMMPS "metal" units: +# epsilon = eV; sigma = Angstroms +# other quantities are unitless + +# format of a single entry (one or more lines): +# element 1, element 2, element 3, +# epsilon, sigma, a, lambda, gamma, costheta0, A, B, p, q + +# Note that in LAMMPS, two-body parameters for element i and j are +# specified by the values on the i-j-j line. Two-body +# values on the i-j-i or i-i-j lines are ignored by LAMMPS, and so +# are set to zero here. + +Cd Cd Cd 1.03 2.51 1.80 25.0 1.20 -0.333333333333 + 5.1726 0.8807 4.0 0.0 +Cd Cd Te 0.0 0.0 0.0 25.0 1.20 -0.333333333333 + 0.0 0.0 0.0 0.0 +Cd Te Cd 0.0 0.0 0.0 25.0 1.20 -0.333333333333 + 0.0 0.0 0.0 0.0 +Cd Te Te 1.03 2.51 1.80 25.0 1.20 -0.333333333333 + 7.0496 0.6022 4.0 0.0 +Te Cd Cd 1.03 2.51 1.80 25.0 1.20 -0.333333333333 + 7.0496 0.6022 4.0 0.0 +Te Cd Te 0.0 0.0 0.0 25.0 1.20 -0.333333333333 + 0.0 0.0 0.0 0.0 +Te Te Cd 0.0 0.0 0.0 25.0 1.20 -0.333333333333 + 0.0 0.0 0.0 0.0 +Te Te Te 1.03 2.51 1.80 25.0 1.20 -0.333333333333 + 8.1415 0.6671 4.0 0.0 diff --git a/potentials/si.sw b/potentials/si.sw index 955a880472..61850dbc05 100644 --- a/potentials/si.sw +++ b/potentials/si.sw @@ -8,5 +8,10 @@ # element 1, element 2, element 3, # epsilon, sigma, a, lambda, gamma, costheta0, A, B, p, q +# Here are the original parameters in metal units, for Silicon from: +# +# Stillinger and Weber, Phys. Rev. B, v. 31, p. 5262, (1985) +# + Si Si Si 2.1683 2.0951 1.80 21.0 1.20 -0.333333333333 7.049556277 0.6022245584 4.0 0.0