2NNMEAM+Qeq application in LAMMPS:

Steps:
1. LAMMPS installation with MEAM, which needs Fortran to be available in the machine.
2. Style coul/streitz is the Coulomb pair interaction defined as part of the Streitz-Mintmire
potential. coul/streitz is /src which get installed by default.
3. In /src/QEQ has the code for charge part. The fix can be applied with these codes. We can
apply the electronegativity parameters through a parameter file.

2NNMEAM+Qe
Present Expt. DFT MS-Q ReaxFF COMB
q
a() 4.5761 4.6442 4.5937 4.652 4.5866 4.656 4.562
Rutile c() 2.9916 2.9936 2.9587 2.970 2.9581 2.998 2.967
B(GPa) 235 232.68 212 212 229 266
a() 3.846 3.7848 3.809 3.8499 3.801 3.849
Anatese c() 9.3218 9.5214 9.732 9.0633 9.55 9.135
B(GPa) 179 178 187 176 234
a() 9.3607 9.174 9.281 9.1128 9.252 9.368
Brookit b() 5.4344 5.4344 5.516 5.4497 5.487 5.424
e c() 5.1441 5.149 5.185 5.1703 5.183 5.046
B(GPa) 233 255 188 211 261

TiO2 with 2NNMEAM+Qeq in LAMMPS

Other
PHYSICAL experiments/simulation
Polymorphs Properties REVIEW B 93, LAMMPS
144110 (2016)

Rutile a() 4.5761 4.6442

c() 2.9916 2.9936
B (GPa) 235 232.68
Cohesive Energy
-19.0317 -18.976
(eV/TiO2)
Potential Energy
~ -6.34 ~ -6.32
(eV/atom)
C11 291 251.765
C33 447 335.48
C12 202 219.25
 C13 170 204.15
C44 103 25.19
C55 204 25.19
Cohesive Energy
-19.0017 -20.375
(eV/TiO2)
Potential
~ -6.335 ~ -6.80
Energy(eV/atom)
1.18 (001),
1.19 (001), 1.25 (100),
Surface Energy 0.93(100), 0.61
2.053(110)
(110)
Sneigh (eV) 3.62 3.81
Snoninteract (eV) 5.97 7.45 4.03-6.55

CFneigh 4.87 1.226 1.98

CFnoninteract 6.63 3.0 3.84, 3.077-5.46

AFneigh 2.54 2.66

AFNoninteract 4.0 2.76