JARVIS-FF NIST Disclaimer

Structural formula: C

Force-field: Fe-C_Hepburn_Ackland.eam.fs

Space group : Cmme

JARVIS ID: JLMP-1546

Download input files

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

5534.8 5419.1 0.0 0.0 0.0 0.0
5419.1 5534.8 -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 57.8

Bv: 2434.2 GPa

Gv: 388.3 GPa

Vacancy-formation energy (eV)

Vacancy formation energies were calculated by deleting the symmterically distinct atoms in the system [Source]. In the table, vacancy forming element, its multiplicity, and defect-formation energy are given. The reference element cohesive energies were calculated with the most stable structure for the element found on materials project database. Defect structures were constructed with the fully-relaxed bulk system as input. For defect-structures energetics calculations, constant volume ensemble was used. We impose the defect structures to be at least 1.5 nm large in all directions.

Element Mult. Value
C 8 0.989 Download cif file

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
(1 0 3) 0.046 Download cif file
(1 0 2) 0.055 Download cif file
(2 0 3) 0.059 Download cif file
(1 3 3) 0.06 Download cif file
(1 3 2) 0.063 Download cif file
(1 0 1) 0.063 Download cif file
(3 0 2) 0.065 Download cif file
(1 3 1) 0.066 Download cif file
(2 0 1) 0.066 Download cif file
(3 0 1) 0.067 Download cif file
(1 3 0) 0.067 Download cif file
(1 0 0) 0.067 Download cif file
(1 2 2) 0.212 Download cif file
(3 1 3) 0.221 Download cif file
(3 1 2) 0.228 Download cif file
(3 1 0) 0.234 Download cif file
(1 2 0) 0.234 Download cif file
(0 1 3) 0.293 Download cif file
(1 2 3) 0.317 Download cif file
(2 1 2) 0.323 Download cif file
(2 1 0) 0.341 Download cif file
(1 2 1) 0.371 Download cif file
(3 1 1) 0.378 Download cif file
(2 1 3) 0.382 Download cif file
(2 1 1) 0.422 Download cif file
(2 3 3) 0.436 Download cif file
(0 2 3) 0.452 Download cif file
(1 1 3) 0.452 Download cif file
(2 3 2) 0.454 Download cif file
(2 3 1) 0.466 Download cif file
(2 3 0) 0.47 Download cif file
(3 2 2) 0.485 Download cif file
(3 2 0) 0.497 Download cif file
(3 2 3) 0.523 Download cif file
(1 1 2) 0.523 Download cif file
(0 1 1) 0.523 Download cif file
(3 2 1) 0.547 Download cif file
(0 2 1) 0.587 Download cif file
(0 1 2) 0.587 Download cif file
(1 1 0) 0.614 Download cif file
(0 3 2) 0.666 Download cif file
(2 2 3) 0.701 Download cif file
(3 3 2) 0.704 Download cif file
(0 3 1) 0.704 Download cif file
(3 3 1) 0.715 Download cif file
(2 2 1) 0.762 Download cif file
(1 1 1) 0.884 Download cif file
(0 1 0) 0.925 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
-2.4889e-05 None
298.879815952 None
1439.93995679 None
1439.94096629 None
All phonon mode at Gamma point (cm-1)
-3.36115e-05
-2.25759e-05
-1.74273e-05
-3.9379e-06
1.2821e-05
2.86679e-05
100.563880556
203.789248851
274.563445481
298.879815952
1433.33068793
1439.93995679
1439.94096629
2784.40023483
2897.50155445

See also

Links to other databases or papers are provided below

JVASP-843

mp-568286

Energy above hull from mp (eV): 0.0