JARVIS-FF NIST Disclaimer

Structural formula: C

Force-field: Fe-C_Hepburn_Ackland.eam.fs

Space group : C2/m

JARVIS ID: JLMP-1534

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Elastic tensor (GPa)

Elastic tensor for the conventional cell of the system were calculated with LAMMPS in.elastic script at 0 K [Source] . Similar script can be used for temperature dependent elastic constants and will be available here soon. WARNING! Please note that the starting lattice parameters of crystal structures were taken from density functional theory (DFT) and not from experiments. Generic minimization parameters were chosen for LAMMPS run rather than testing them for each individual case such as energy convergence criterion and so on. Hence, there are chances that the calculation gets trapped in a local energy minima. Please read carefully the assumptions taken during calculations in the in.elastic script and use the data at your own risk

1720.3 1684.4 0.0 -0.0 -0.0 -0.0
1684.4 1720.3 -0.0 -0.0 -0.0 -0.0
0.0 -0.0 0.0 -0.0 0.0 -0.0
-0.0 -0.0 -0.0 -0.0 0.0 -0.0
-0.0 -0.0 0.0 0.0 0.0 0.0
-0.0 -0.0 -0.0 -0.0 0.0 18.0

Bv: 756.6 GPa

Gv: 120.7 GPa

Surface energy (J/m2)

Surface energies were calculated for symmterically distinct crystal surfaces . In the table, (hkl) indices and surface enegies are given. For surface-structure energetics, constant volume ensemble was used. We impose the slab thickness to be at least 2 nm and vaccum size of 2.5 nm. The maximum miller index is taken as 3.

Surface Value
(0 0 1) 0.0 Download cif file
(0 1 3) 0.02 Download cif file
(0 1 2) 0.02 Download cif file
(3 1 3) 0.021 Download cif file
(0 2 3) 0.021 Download cif file
(3 1 2) 0.021 Download cif file
(0 1 1) 0.021 Download cif file
(0 3 2) 0.021 Download cif file
(3 1 1) 0.021 Download cif file
(0 2 1) 0.021 Download cif file
(0 3 1) 0.021 Download cif file
(3 1 0) 0.021 Download cif file
(0 1 0) 0.021 Download cif file
(2 1 3) 0.071 Download cif file
(2 1 2) 0.072 Download cif file
(1 3 3) 0.072 Download cif file
(2 1 1) 0.073 Download cif file
(1 3 2) 0.073 Download cif file
(1 3 1) 0.073 Download cif file
(2 1 0) 0.073 Download cif file
(1 3 0) 0.073 Download cif file
(1 2 2) 0.105 Download cif file
(1 2 1) 0.106 Download cif file
(1 2 0) 0.106 Download cif file
(1 2 3) 0.131 Download cif file
(3 2 3) 0.145 Download cif file
(3 2 2) 0.146 Download cif file
(3 2 1) 0.146 Download cif file
(3 2 0) 0.146 Download cif file
(2 3 3) 0.154 Download cif file
(2 3 2) 0.154 Download cif file
(2 3 1) 0.154 Download cif file
(2 3 0) 0.154 Download cif file
(1 0 3) 0.166 Download cif file
(1 1 3) 0.183 Download cif file
(1 1 2) 0.187 Download cif file
(2 2 3) 0.189 Download cif file
(1 1 1) 0.19 Download cif file
(2 2 1) 0.191 Download cif file
(1 1 0) 0.191 Download cif file
(3 0 2) 0.222 Download cif file
(3 3 2) 0.223 Download cif file
(3 0 1) 0.223 Download cif file
(3 3 1) 0.223 Download cif file
(1 0 2) 0.269 Download cif file
(2 0 3) 0.276 Download cif file
(1 0 1) 0.282 Download cif file
(2 0 1) 0.286 Download cif file
(1 0 0) 0.288 Download cif file

Phonon

Phonons were obtained by making an interface of JARVIS-FF with Phonopy package at 0 K [Source] . For deformed-structures, constant volume ensemble was used. The deofrmed structures were taken of at least 1.5 nm size in all directions. The band-indices for phonon bandstructure was obtained with Pymatgen. The phonon representation were obtained with phonopy. "I" and "R" denotes infrared and Raman active modes respectively

Visualize Phonons here
Phonon mode (cm-1) Representation
-3.22261e-05 None
298.879381769 None
1439.93992421 None
All phonon mode at Gamma point (cm-1)
-3.2745e-05
-2.42768e-05
-2.14311e-05
7.9e-06
1.60255e-05
1.6116e-05
100.563128529
203.788980521
274.563443779
298.879381769
1433.33062513
1439.93992421
1439.94090495
2784.40019212
2897.50149718

See also

Links to other databases or papers are provided below

JVASP-25403

mp-990424

Energy above hull from mp (eV): 0.00482715125