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Structural formula: Fe3C

Force-field: Fe-C_Hepburn_Ackland.eam.fs

Space group : Pnma

JARVIS ID: JLMP-1554

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

1129.4 329.8 466.6 -0.0 0.0 0.0
329.8 456.9 267.3 0.0 -0.0 -0.0
466.6 267.3 971.1 0.0 -0.0 -0.0
-0.0 0.0 0.0 210.2 -0.0 -0.0
0.0 -0.0 -0.0 -0.0 354.8 0.0
0.0 -0.0 -0.0 -0.0 0.0 524.2

Bv: 520.5 GPa

Gv: 317.4 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 4 2.426 Download cif file
Fe 8 2.087 Download cif file
C 4 2.147 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 1 1) -0.111 Download cif file
(0 2 3) -0.025 Download cif file
(1 0 0) 0.056 Download cif file
(0 1 0) 0.068 Download cif file
(0 3 1) 0.155 Download cif file
(0 2 1) 0.279 Download cif file
(0 1 2) 0.286 Download cif file
(1 0 2) 0.361 Download cif file
(0 3 2) 0.366 Download cif file
(1 0 3) 0.872 Download cif file
(0 0 1) 1.058 Download cif file
(1 0 1) 1.494 Download cif file
(0 1 3) 1.797 Download cif file
(3 1 3) 1.954 Download cif file
(3 0 2) 1.976 Download cif file
(2 0 1) 2.004 Download cif file
(2 0 3) 2.042 Download cif file
(2 1 0) 2.05 Download cif file
(3 0 1) 2.074 Download cif file
(1 1 0) 2.132 Download cif file
(2 1 2) 2.134 Download cif file
(3 2 3) 2.169 Download cif file
(1 3 3) 2.177 Download cif file
(3 1 0) 2.19 Download cif file
(3 2 0) 2.191 Download cif file
(2 3 0) 2.201 Download cif file
(3 1 1) 2.221 Download cif file
(3 1 2) 2.235 Download cif file
(1 1 1) 2.24 Download cif file
(2 3 2) 2.268 Download cif file
(1 1 2) 2.277 Download cif file
(1 2 1) 2.28 Download cif file
(1 3 1) 2.287 Download cif file
(3 2 2) 2.289 Download cif file
(2 2 1) 2.29 Download cif file
(1 2 3) 2.291 Download cif file
(2 1 3) 2.3 Download cif file
(1 3 0) 2.306 Download cif file
(1 2 2) 2.315 Download cif file
(3 3 2) 2.319 Download cif file
(2 1 1) 2.324 Download cif file
(3 3 1) 2.351 Download cif file
(1 3 2) 2.354 Download cif file
(2 3 3) 2.377 Download cif file
(3 2 1) 2.377 Download cif file
(2 2 3) 2.395 Download cif file
(2 3 1) 2.421 Download cif file
(1 1 3) 2.448 Download cif file
(1 2 0) 2.639 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
-117.535955389 B3u I
-65.657982569 B3g R
-45.7836494928 B1u I
-0.0553658377 B2u I
96.4770976828 Ag R
107.578945511 B1u I
172.853196066 B2g R
174.86208188 Au
179.111653596 B1g R
180.63053856 B2u I
191.812323751 Au
214.838649934 B2g R
216.229073042 B3g R
242.952055078 B3u I
243.975400799 Ag R
256.109191123 B1u I
262.139822515 B2g R
310.470193052 B1g R
332.549156108 B2u I
340.362527057 B3u I
353.680505137 B1g R
367.546215681 Ag R
378.222689306 Au
401.579324333 B3g R
458.824189669 B1g R
476.230788364 B2u I
495.660419539 Ag R
507.573749145 B3u I
557.527579661 Au
563.529986617 B1u I
571.799188086 B2g R
621.615732116 B3g R
1264.68106074 B1g R
1300.2431647 B3u I
1518.67058434 Ag R
1542.86522768 B2u I
3264.31023082 B3g R
3277.99254531 Au
3292.99285813 B2g R
3293.1505725 B1u I
3293.26389282 Ag R
3294.20204719 B2u I
3332.15569897 B3u I
3338.87903638 B1g R
4690.98360261 Ag R
4691.27824033 B2u I
4743.72962437 B3u I
4746.62783758 B1g R
All phonon mode at Gamma point (cm-1)
-117.535955389
-65.657982569
-45.7836494928
-0.0553658366
96.4770976828
107.578945511
172.853196066
174.86208188
179.111653596
180.63053856
191.812323751
214.838649934
216.229073042
242.952055078
243.975400799
256.109191123
262.139822515
310.470193052
332.549156108
340.362527057
353.680505137
367.546215681
378.222689306
401.579324333
458.824189669
476.230788364
495.660419539
507.573749145
557.527579661
563.529986617
571.799188086
621.615732116
1264.68106074
1300.2431647
1518.67058434
1542.86522768
3264.31023082
3277.99254531
3292.99285813
3293.1505725
3293.26389282
3294.20204719
3332.15569897
3338.87903638
4690.98360261
4691.27824033
4743.72962437
4746.62783758

See also

Links to other databases or papers are provided below

None

mp-510623

Energy above hull from mp (eV): 0.0512895421875