JARVIS-FF NIST Disclaimer

Structural formula: C

Force-field: Fe-C_Hepburn_Ackland.eam.fs

Space group : Cmme

JARVIS ID: JLMP-1549

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

115.9 98.7 0.0 -0.0 0.0 -0.0
98.7 246.5 -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 29.3

Bv: 62.2 GPa

Gv: 23.4 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
C 8 0.052 Download cif file
C 8 0.689 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) -0.379 Download cif file
(1 3 2) -0.075 Download cif file
(1 3 3) -0.071 Download cif file
(0 1 1) -0.061 Download cif file
(1 0 0) -0.05 Download cif file
(0 2 3) -0.045 Download cif file
(1 0 3) -0.029 Download cif file
(3 0 1) 0.027 Download cif file
(1 0 2) 0.099 Download cif file
(3 1 0) 0.107 Download cif file
(1 3 1) 0.112 Download cif file
(2 0 3) 0.119 Download cif file
(1 1 3) 0.145 Download cif file
(1 0 1) 0.146 Download cif file
(2 1 0) 0.151 Download cif file
(1 2 2) 0.152 Download cif file
(2 3 2) 0.168 Download cif file
(2 0 1) 0.174 Download cif file
(1 2 3) 0.182 Download cif file
(1 1 1) 0.188 Download cif file
(2 1 3) 0.197 Download cif file
(2 3 1) 0.197 Download cif file
(3 3 2) 0.199 Download cif file
(3 0 2) 0.199 Download cif file
(1 1 2) 0.204 Download cif file
(2 2 1) 0.213 Download cif file
(3 3 1) 0.218 Download cif file
(0 3 2) 0.222 Download cif file
(1 1 0) 0.223 Download cif file
(0 1 0) 0.253 Download cif file
(3 1 3) 0.254 Download cif file
(3 2 0) 0.255 Download cif file
(3 2 1) 0.257 Download cif file
(1 3 0) 0.262 Download cif file
(0 1 2) 0.267 Download cif file
(2 1 2) 0.274 Download cif file
(3 1 2) 0.297 Download cif file
(2 3 3) 0.301 Download cif file
(2 3 0) 0.303 Download cif file
(3 1 1) 0.337 Download cif file
(3 2 3) 0.353 Download cif file
(3 2 2) 0.376 Download cif file
(1 2 1) 0.39 Download cif file
(1 2 0) 0.419 Download cif file
(2 1 1) 0.454 Download cif file
(0 3 1) 0.495 Download cif file
(0 2 1) 0.589 Download cif file
(0 1 3) 0.709 Download cif file
(2 2 3) 0.854 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
-1.2052708353 B1u I
-0.9866805189 B2u I
-0.3589064248 B3u I
88.1236144121 B1g R
188.774577844 B2g R
230.033875895 B3g R
298.532097982 B2g R
307.528141711 B2u I
330.170106589 B1g R
342.33829632 B1u I
387.350188042 B1g R
398.489767885 B2u I
1268.4321658 Au
1284.3456393 Ag R
1450.59809645 B1u I
1457.95231122 B2g R
1513.56187162 Ag R
2010.5742311 B3u I
2230.34777236 B3u I
2574.39147539 B3g R
2834.75411982 Au
2842.2624538 Ag R
3176.28052333 B2u I
3181.36065271 B1g R
All phonon mode at Gamma point (cm-1)
-1.2052708351
-0.9866805198
-0.3589064249
67.4579571621
88.123614412
119.74415833
188.774577844
204.506323936
225.338202384
230.033875895
239.215098923
267.013527203
288.595419954
296.452116297
298.532097982
307.528141711
307.851603279
330.170106589
335.432580152
342.33829632
377.225282884
386.17877161
387.350188042
398.489767885
1267.65306482
1268.4321658
1284.3456393
1424.29624366
1431.79089945
1442.72019228
1450.23637654
1450.59809645
1457.95231122
1513.56187162
2010.5742311
2079.6739377
2230.34777236
2415.65963897
2570.22246947
2574.39147539
2673.38858549
2829.35789762
2834.75411982
2842.2624538
3151.22109486
3151.7664295
3176.28052333
3181.36065271

See also

Links to other databases or papers are provided below

JVASP-29779

mp-624889

Energy above hull from mp (eV): 1.2550213525