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Structural formula: Fe3C

Force-field: Fe-C_Hepburn_Ackland.eam.fs

Space group : P6_322

JARVIS ID: JLMP-1553

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

1883.2 1414.8 1083.0 0.0 -0.0 67.6
1414.8 1883.2 1083.0 0.0 0.0 0.0
1083.0 1083.0 866.1 0.0 0.0 0.0
0.0 0.0 0.0 159.1 -0.0 0.0
-0.0 0.0 0.0 -0.0 159.1 -0.0
67.6 0.0 0.0 0.0 -0.0 234.2

Bv: 1310.5 GPa

Gv: 180.6 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
Fe 6 3.669 Download cif file
C 2 3.356 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) 2.081 Download cif file
(1 1 1) 2.122 Download cif file
(2 -1 2) 2.148 Download cif file
(2 2 3) 2.179 Download cif file
(3 2 3) 2.194 Download cif file
(3 -1 3) 2.207 Download cif file
(1 1 0) 2.226 Download cif file
(2 0 1) 2.227 Download cif file
(2 -1 3) 2.236 Download cif file
(2 2 1) 2.241 Download cif file
(3 2 2) 2.263 Download cif file
(1 0 3) 2.299 Download cif file
(3 0 1) 2.314 Download cif file
(3 1 3) 2.327 Download cif file
(2 0 3) 2.328 Download cif file
(3 -1 1) 2.328 Download cif file
(3 1 2) 2.335 Download cif file
(3 2 1) 2.346 Download cif file
(3 -1 2) 2.347 Download cif file
(3 1 1) 2.348 Download cif file
(3 -1 0) 2.352 Download cif file
(1 0 2) 2.358 Download cif file
(3 3 1) 2.378 Download cif file
(3 3 2) 2.379 Download cif file
(3 1 0) 2.406 Download cif file
(3 2 0) 2.421 Download cif file
(1 0 0) 2.443 Download cif file
(3 0 2) 2.49 Download cif file
(1 0 1) 2.527 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
-114.952211168 None
-8.9709419417 A2 I
176.0844703 None
309.350720926 None
321.201214518 None
341.864576074 None
349.006495077 None
417.12118618 A2 I
778.724649814 A1 R
1101.28108178 None
1483.16908915 None
1746.41142905 None
3798.16351696 None
3926.52027479 None
4417.71940923 None
4684.28039439 A2 I
All phonon mode at Gamma point (cm-1)
-114.952211168
-114.952211163
-8.9709419417
176.0844703
176.084470323
309.350720926
321.201214518
321.20121452
341.864576074
349.006495077
349.00649508
417.12118618
778.724649814
1101.28108178
1101.28108178
1483.16908915
1483.16908916
1746.41142905
3798.16351696
3798.163517
3926.52027479
3926.52027483
4417.71940923
4684.28039439

See also

Links to other databases or papers are provided below

JVASP-17185

mp-13154

Energy above hull from mp (eV): 0.0539987015625