JARVIS-FF NIST Disclaimer

Structural formula: C

Force-field: Fe-C_Hepburn_Ackland.eam.fs

Space group : Cmmm

JARVIS ID: JLMP-1538

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

179.8 26.5 127.9 0.0 -0.0 -0.0
26.5 4.1 26.5 0.0 -0.0 -0.0
127.9 26.5 290.1 -0.0 -0.0 -0.0
0.0 0.0 -0.0 -6.2 0.0 0.0
-0.0 -0.0 -0.0 0.0 52.4 -0.0
-0.0 -0.0 -0.0 0.0 -0.0 -0.0

Bv: 92.9 GPa

Gv: 28.8 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 0.977 Download cif file
C 8 0.974 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 0) 0.0 Download cif file
(1 3 0) 0.029 Download cif file
(1 2 0) 0.038 Download cif file
(2 3 0) 0.044 Download cif file
(1 1 0) 0.065 Download cif file
(3 2 0) 0.068 Download cif file
(2 1 0) 0.071 Download cif file
(3 1 0) 0.072 Download cif file
(1 0 0) 0.074 Download cif file
(2 0 3) 0.076 Download cif file
(2 3 3) 0.12 Download cif file
(2 1 3) 0.123 Download cif file
(1 3 1) 0.172 Download cif file
(1 3 2) 0.179 Download cif file
(1 0 2) 0.185 Download cif file
(1 2 2) 0.211 Download cif file
(1 2 1) 0.231 Download cif file
(1 1 2) 0.233 Download cif file
(1 1 1) 0.244 Download cif file
(1 0 1) 0.265 Download cif file
(1 3 3) 0.304 Download cif file
(1 0 3) 0.332 Download cif file
(3 2 3) 0.344 Download cif file
(3 1 3) 0.361 Download cif file
(0 2 1) 0.367 Download cif file
(2 3 2) 0.396 Download cif file
(1 1 3) 0.402 Download cif file
(1 2 3) 0.41 Download cif file
(2 1 2) 0.411 Download cif file
(3 3 1) 0.446 Download cif file
(0 3 1) 0.448 Download cif file
(0 3 2) 0.477 Download cif file
(0 2 3) 0.493 Download cif file
(3 1 1) 0.524 Download cif file
(3 0 1) 0.526 Download cif file
(3 2 1) 0.527 Download cif file
(2 3 1) 0.544 Download cif file
(3 3 2) 0.556 Download cif file
(3 0 2) 0.56 Download cif file
(2 2 3) 0.581 Download cif file
(2 2 1) 0.583 Download cif file
(3 2 2) 0.61 Download cif file
(3 1 2) 0.623 Download cif file
(2 1 1) 0.648 Download cif file
(0 1 3) 0.655 Download cif file
(0 1 2) 0.669 Download cif file
(0 1 1) 0.695 Download cif file
(0 0 1) 0.699 Download cif file
(2 0 1) 0.819 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
-31.2530387222 B2u I
-19.10952501 B2g R
-3.9720924188 B1u I
-0.527436138 B3u I
3.2425581701 B2u I
138.667642228 B1g R
147.380316227 B1u I
165.402405544 B3u I
239.079552301 B2g R
256.259012678 B1g R
300.45123138 Au
303.26035385 B2g R
438.374374904 Ag R
1456.75401255 B2u I
1459.83433698 B1g R
1463.63224733 Ag R
1471.43871175 B3g R
1478.33939859 B1u I
2795.5300979 B3g R
2826.84781128 B3u I
2831.8922254 B1u I
2904.78289884 Au
2932.42078956 Ag R
2941.53410386 B2g R
All phonon mode at Gamma point (cm-1)
-31.2531424307
-31.2530387222
-19.1095250099
-4.7455985754
-3.9720924186
-3.4834829586
-0.5274361381
3.2425581702
41.3101856272
45.20581677
138.667639255
138.667642228
147.380316227
152.169373756
154.591108463
165.402405544
239.079552301
243.544297938
256.214783709
256.259012678
300.45123138
300.469728688
303.26035385
303.358500269
433.450506658
438.374374904
1456.74645441
1456.75401255
1459.82672503
1459.83433698
1463.62083662
1463.63224733
1471.43871175
1471.44261047
1478.33939859
1478.35609758
2795.5300979
2795.53607491
2826.82592898
2826.84781128
2831.8922254
2831.9034435
2904.78289884
2904.78871268
2932.41699705
2932.42078956
2941.53410386
2941.54470371

See also

Links to other databases or papers are provided below

JVASP-25225

mp-568410

Energy above hull from mp (eV): 0.5063778525