1# Fe and C mixture, parameterized for Tersoff potential
2# this file is from a.gubbels-elzas(at)tudelft.nl
3# values are from Henriksson et al. - J.Phys: Condens. Matter, 25, 445401 (2013)
4
5# m=n=beta=1
6# R,D,gamma,c,d ->same
7# lambda1=beta*sqrt(2*S)
8# lambda2=beta*sqrt(2/S)
9# lambda3=2*mu=0
10# costheta0=-h
11# A=D0/(S-1)*exp(lambda1*r0)
12# B=S*D0/(S-1)*exp(lambda2*r0)
13# Z_i,Z_j=charge of i,jth nuclei from Coulomb potential
14# ZBLcut=ZBL cutoff parameter= r_f
15# ZBLexpscale=scaling parameter in exponential of smoothing function=b_f
16
17# Tersoff parameters for various elements and mixtures
18# multiple entries can be added to this file, LAMMPS reads the ones it needs
19# these entries are in LAMMPS "metal" units:
20#   A,B = eV; lambda1,lambda2,lambda3 = 1/Angstroms; R,D = Angstroms; Z_i,Z_j=electron charge; ZBLcut = Angstroms;
21#   ZBLexpscale = 1/Angstroms
22#   other quantities are unitless
23
24# format of a single entry (one or more lines):
25#   element 1, element 2, element 3,
26#   m, gamma, lambda3, c, d, costheta0, n,
27#   beta, lambda2, B, R, D, lambda1, A,
28#   Z_i, Z_j, ZBLcut, ZBLexpscale
29
30C	C	C	1	2.0813E-004	0	330.0		3.5		-1.0		1
31			1	2.6887744786	1397.0729624477	1.85	0.15	3.2803048639	2605.8415729607
32			6	6	0.6	8
33Fe	Fe	Fe	1	0.0115751	0	1.2898716	0.3413219	0.26		1
34			1	1.3763540363	67.8647722799	3.15	0.2	2.8481044096	953.9485925552
35			26	26	0.95	2.9
36Fe	Fe	C	1	0.07485571	0	1.11674155	0.94663188	0.18665305	0
37			0	0		0		2.6	0.2	0		0
38			26	26	0.95	2.9
39Fe	C	C	1	0.07485571	0	1.11674155	0.94663188	0.18665305	1
40			1	2.1534114913	357.3431759571	2.6	0.2	3.0801344953	1035.475541423
41			26	6	1.0	10.0
42C	Fe	Fe	1	0.07485571	0	1.11674155	0.94663188	0.18665305	1
43			1	2.1534114913	357.3431759571	2.6	0.2	3.0801344953	1035.475541423
44			6	26	1.0	10.0
45C	Fe	C	1	2.0813E-004	0	330.0		3.5		-1.0		0
46			0	0		0		1.85	0.15	0		0
47			6	26	1.0	10.0
48C	C	Fe	1	0.07485571	0	1.11674155	0.94663188	0.18665305	0
49			0	0		0		2.6	0.2	0		0
50			6	6	0.6	8
51Fe	C	Fe	1	0.0115751	0	1.2898716	0.3413219	0.26		0
52			0	0		0		3.15	0.2	0		0
53			26	6	1.0	10.0
54