From 702adeb8e7e68f94e88e63fe0e8f959b598ea9af Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 25 Oct 2007 16:27:54 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1098
f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
potentials/Si.tersoff | 8 ++++++--
potentials/SiCGe.tersoff | 31 +++++++++++++++++--------------
2 files changed, 23 insertions(+), 16 deletions(-)
diff --git a/potentials/Si.tersoff b/potentials/Si.tersoff
index 85cad6c7a3..b59da25d08 100644
--- a/potentials/Si.tersoff
+++ b/potentials/Si.tersoff
@@ -4,9 +4,13 @@
# A,B = eV; lambda1,lambda2,lambda3 = 1/Angstroms; R,D = Angstroms
# other quantities are unitless
+# This is the Si parameterization from a particular Tersoff paper:
+# J. Tersoff, PRB, 37, 6991 (1988)
+# See the SiCGe.tersoff file for different Si variants.
+
# format of a single entry (one or more lines):
# element 1, element 2, element 3,
-# lambda3, c, d, costheta0, n, beta, lambda2, B, R, D, lambda1, A
+# m, gamma, lambda3, c, d, costheta0, n, beta, lambda2, B, R, D, lambda1, A
-Si Si Si 1.3258 4.8381 2.0417 0.0000 22.956
+Si Si Si 3.0 1.0 1.3258 4.8381 2.0417 0.0000 22.956
0.33675 1.3258 95.373 3.0 0.2 3.2394 3264.7
diff --git a/potentials/SiCGe.tersoff b/potentials/SiCGe.tersoff
index 752ee9a9cb..52ab9da115 100644
--- a/potentials/SiCGe.tersoff
+++ b/potentials/SiCGe.tersoff
@@ -4,20 +4,20 @@
# A,B = eV; lambda1,lambda2,lambda3 = 1/Angstroms; R,D = Angstroms
# other quantities are unitless
-# Aidan Thompson takes full blame for this file.
-# It specifies various potentials published by J. Tersoff for silicon,
-# carbon and germanium. Since Tersoff published several different
-# silicon potentials, I refer to them using atom types Si(B),
-# Si(C) and Si(D). The last two are almost almost identical but refer
-# to two different publications. These names should be used in the
-# LAMMPS command when the file is invoked. For example:
-#
-# pair_coeff * * SiCGe.tersoff Si(B)
-#
-# The Si(D), C and Ge potentials can be used pure silicon, pure carbon, pure germanium,
-# binary SiC, and binary SiGe, but not binary GeC or ternary SiGeC. LAMMPS will generate an error
-# if this file is used with any combination involving C and Ge, since there are no entries for
-# the GeC interactions (Tersoff did not publish parameters for this cross-interaction.)
+# Aidan Thompson (athomps at sandia.gov) takes full blame for this
+# file. It specifies various potentials published by J. Tersoff for
+# silicon, carbon and germanium. Since Tersoff published several
+# different silicon potentials, I refer to them using atom types
+# Si(B), Si(C) and Si(D). The last two are almost almost identical but
+# refer to two different publications. These names should be used in
+# the LAMMPS command when the file is invoked. For example:
+# pair_coeff * * SiCGe.tersoff Si(B). The Si(D), C and Ge potentials
+# can be used pure silicon, pure carbon, pure germanium, binary SiC,
+# and binary SiGe, but not binary GeC or ternary SiGeC. LAMMPS will
+# generate an error if this file is used with any combination
+# involving C and Ge, since there are no entries for the GeC
+# interactions (Tersoff did not publish parameters for this
+# cross-interaction.)
# format of a single entry (one or more lines):
# element 1, element 2, element 3,
@@ -25,17 +25,20 @@
# The original Tersoff potential for Silicon, Si(B)
# J. Tersoff, PRB, 37, 6991 (1988)
+
Si(B) Si(B) Si(B) 3.0 1.0 1.3258 4.8381 2.0417 0.0000 22.956
0.33675 1.3258 95.373 3.0 0.2 3.2394 3264.7
# The later Tersoff potential for Silicon, Si(C)
# J. Tersoff, PRB, 38, 9902 (1988)
+
Si(C) Si(C) Si(C) 3.0 1.0 1.7322 1.0039e5 16.218 -0.59826 0.78734
1.0999e-6 1.7322 471.18 2.85 0.15 2.4799 1830.8
# The later Tersoff potential for Carbon, Silicon, and Germanium
# J. Tersoff, PRB, 39, 5566 (1989) (fixed typo in value of d for Carbon)
# The Si and C parameters are very close to those in SiC.tersoff
+
C C C 3.0 1.0 0.0 3.8049e4 4.3484 -0.57058 0.72751 1.5724e-7 2.2119 346.7 1.95 0.15 3.4879 1393.6
Si(D) Si(D) Si(D) 3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 1.1000e-6 1.7322 471.18 2.85 0.15 2.4799 1830.8
Ge Ge Ge 3.0 1.0 0.0 1.0643e5 15.652 -0.43884 0.75627 9.0166e-7 1.7047 419.23 2.95 0.15 2.4451 1769.0
--
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