JARVIS-FF NIST Disclaimer

Structural formula: C

Force-field: Fe-C_Hepburn_Ackland.eam.fs

Space group : P6_3/mmc

JARVIS ID: JLMP-1526

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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

6160.4 5900.7 6286.7 0.0 0.0 -37.5
5900.7 6160.4 6286.7 0.0 0.0 -0.0
6286.7 6286.7 7163.9 0.0 0.0 -0.0
0.0 0.0 0.0 110.0 -0.0 0.0
0.0 0.0 0.0 -0.0 110.0 0.0
-37.5 -0.0 -0.0 0.0 0.0 129.8

Bv: 6270.3 GPa

Gv: 137.3 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 4 -1.942 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
(3 1 1) -1.87 Download cif file
(3 -1 3) -1.817 Download cif file
(3 1 3) -1.561 Download cif file
(3 2 2) -1.548 Download cif file
(3 -1 2) -1.243 Download cif file
(1 1 0) -1.23 Download cif file
(3 3 1) -1.211 Download cif file
(3 3 2) -1.205 Download cif file
(3 2 0) -1.182 Download cif file
(2 2 1) -1.181 Download cif file
(3 -1 0) -1.161 Download cif file
(2 -1 3) -1.053 Download cif file
(2 0 1) -1.031 Download cif file
(3 2 1) -0.994 Download cif file
(1 0 0) -0.973 Download cif file
(3 -1 1) -0.951 Download cif file
(2 -1 2) -0.902 Download cif file
(1 1 1) -0.852 Download cif file
(3 0 2) -0.851 Download cif file
(3 1 2) -0.74 Download cif file
(3 1 0) -0.593 Download cif file
(2 2 3) -0.581 Download cif file
(3 2 3) -0.435 Download cif file
(2 0 3) -0.396 Download cif file
(3 0 1) -0.276 Download cif file
(1 0 2) -0.243 Download cif file
(1 0 3) -0.145 Download cif file
(0 0 1) 0.435 Download cif file
(1 0 1) 0.865 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
-3.57201e-05 None
311.800047214 E2u
943.467648752 E2g R
976.749442032 E1g R
1011.62829442 A1g R
2379.38988256 B1u
2440.59172379 B2g
All phonon mode at Gamma point (cm-1)
-3.57782e-05
8.5865e-06
2.63693e-05
311.800047214
311.800047845
943.467648752
943.467660781
976.749442032
976.749453771
1011.62829442
2379.38988256
2440.59172379

See also

Links to other databases or papers are provided below

JVASP-8067

mp-47

Energy above hull from mp (eV): 0.16047861625