From de6d21a1b5e89fa76679bd9fce7da9e1194e4f2b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 5 May 2014 12:08:14 -0400 Subject: [PATCH] import FeC tersoff potential provided by Peter Klaver on lammps-users --- potentials/FeC.tersoff | 30 ++++++++++++++++++++++++++++++ 1 file changed, 30 insertions(+) create mode 100644 potentials/FeC.tersoff diff --git a/potentials/FeC.tersoff b/potentials/FeC.tersoff new file mode 100644 index 0000000000..28523747b8 --- /dev/null +++ b/potentials/FeC.tersoff @@ -0,0 +1,30 @@ +# Fe and C mixture, parameterized for Tersoff potential +# this file is from Peter Klaver klaver2@gmail.com +# It contains the parameterisation for FeC that is part of the FeCrC system +# in J. Phys.: Condens. Matter 25 (2013) 445401 by K. O. E. Henriksson, +# C. Bjorkas and K. Nordlund and the parameterisation in +# Phys. Rev. B 79 (2009) 144107 by K. O. E. Henriksson and K. Nordlund + +# m gamma lamda3 c d cos(theta0) n beta lamda2 B R D lamda1 A + +C C C 1 2.08E-004 0 330 3.5 -1 1 1 2.6887744786 1397.0729624477 1.85 0.15 3.2803048639 2605.8415729607 + +Fe Fe Fe 1 0.0115751 0 1.2898716 0.3413219 0.26 1 1 1.3763540363 67.8647722799 3.15 0.2 2.8481044096 953.9485925552 + +#Fe Fe C 1 0.00205862 0 8.95583221 0.72062047 -0.87099874 0 0 0 0 2.5 0.2 0 0 +Fe Fe C 1 0.07485571 0 1.11674155 0.94663188 0.18665305 0 0 0 0 2.6 0.2 0 0 + +#Fe C C 1 0.00205862 0 8.95583221 0.72062047 -0.87099874 1 1 1.9292314964 276.9254245774 2.5 0.2 2.7614007758 661.5263073601 +Fe C C 1 0.07485571 0 1.11674155 0.94663188 0.18665305 1 1 2.1534114913 357.3431759571 2.6 0.2 3.0801344953 1035.475541423 + +#C Fe Fe 1 0.00205862 0 8.95583221 0.72062047 -0.87099874 1 1 1.9292314964 276.9254245774 2.5 0.2 2.7614007758 661.5263073601 +C Fe Fe 1 0.07485571 0 1.11674155 0.94663188 0.18665305 1 1 2.1534114913 357.3431759571 2.6 0.2 3.0801344953 1035.475541423 + +#C Fe C 1 2.08E-004 0 330 3.5 -1 0 0 0 0 1.85 0.15 0 0 +C Fe C 1 2.08E-004 0 330 3.5 -1 0 0 0 0 1.85 0.15 0 0 + +#C C Fe 1 0.00205862 0 8.95583221 0.72062047 -0.87099874 0 0 0 0 2.5 0.2 0 0 +C C Fe 1 0.07485571 0 1.11674155 0.94663188 0.18665305 0 0 0 0 2.6 0.2 0 0 + +#Fe C Fe 1 0.0115751 0 1.2898716 0.3413219 0.26 0 0 0 0 3.15 0.2 0 0 +Fe C Fe 1 0.0115751 0 1.2898716 0.3413219 0.26 0 0 0 0 3.15 0.2 0 0