JARVIS-FF NIST Disclaimer

Structural formula: C

Force-field: Fe-C_Hepburn_Ackland.eam.fs

Space group : Cmmm

JARVIS ID: JLMP-1537

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

230.8 104.2 0.0 -0.0 0.0 -0.0
104.2 115.6 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 32.7

Bv: 61.6 GPa

Gv: 22.7 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 -0.065 Download cif file
C 8 0.63 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
(1 2 0) -0.154 Download cif file
(1 2 1) -0.143 Download cif file
(0 1 3) -0.119 Download cif file
(1 3 1) -0.106 Download cif file
(2 3 0) -0.084 Download cif file
(2 0 3) -0.063 Download cif file
(0 2 3) -0.058 Download cif file
(1 0 3) -0.04 Download cif file
(1 0 0) -0.037 Download cif file
(1 1 1) -0.009 Download cif file
(1 3 2) -0.002 Download cif file
(0 0 1) -0.0 Download cif file
(3 1 0) 0.006 Download cif file
(1 1 0) 0.016 Download cif file
(2 2 1) 0.017 Download cif file
(1 1 3) 0.017 Download cif file
(3 0 2) 0.026 Download cif file
(0 1 0) 0.027 Download cif file
(3 0 1) 0.027 Download cif file
(1 3 0) 0.048 Download cif file
(1 0 2) 0.094 Download cif file
(2 1 1) 0.109 Download cif file
(1 0 1) 0.132 Download cif file
(3 2 1) 0.133 Download cif file
(3 2 2) 0.135 Download cif file
(3 2 0) 0.135 Download cif file
(2 3 3) 0.135 Download cif file
(2 3 2) 0.136 Download cif file
(2 3 1) 0.147 Download cif file
(2 1 2) 0.151 Download cif file
(2 2 3) 0.154 Download cif file
(2 0 1) 0.159 Download cif file
(1 2 3) 0.167 Download cif file
(3 3 2) 0.169 Download cif file
(2 1 0) 0.205 Download cif file
(3 3 1) 0.206 Download cif file
(3 1 3) 0.21 Download cif file
(0 3 2) 0.218 Download cif file
(1 3 3) 0.22 Download cif file
(1 2 2) 0.221 Download cif file
(0 3 1) 0.239 Download cif file
(3 1 1) 0.243 Download cif file
(3 2 3) 0.282 Download cif file
(1 1 2) 0.296 Download cif file
(2 1 3) 0.317 Download cif file
(3 1 2) 0.377 Download cif file
(0 1 1) 0.408 Download cif file
(0 2 1) 0.473 Download cif file
(0 1 2) 0.964 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
-0.980493703 B2u I
-0.8006394869 B1u I
-0.5526452753 B3u I
101.60703252 B2g R
220.154531201 B1g R
238.427158853 Au
264.933572577 B2u I
338.978628608 B1u I
349.934664885 B1g R
367.376889634 B1u I
372.514186055 B2g R
390.47544076 B2g R
1283.18605136 B3g R
1330.94786065 Ag R
1431.65788874 B2u I
1438.96323911 B1g R
1591.38520114 Ag R
2174.38747303 B3u I
2231.15973286 B3u I
2588.1286188 Au
2758.7418308 B3g R
2823.13087708 Ag R
3156.5087126 B2g R
3161.22976852 B1u I
All phonon mode at Gamma point (cm-1)
-0.9804937027
-0.8006394866
-0.5526452745
39.0403948717
75.3471272482
101.60703252
208.369366566
220.154531201
237.418372222
238.427158853
264.933572577
271.895752529
293.422135544
308.532023427
317.167537214
330.550603373
338.978628608
342.650770211
346.946592476
349.934664885
367.376889634
372.514186055
384.004153034
390.47544076
1282.9729414
1283.18605136
1330.94786065
1411.55612241
1417.07441503
1423.80865934
1431.06874897
1431.65788874
1438.96323911
1591.38520114
2145.70232175
2174.38747303
2231.15973286
2373.80116608
2584.07763597
2588.1286188
2752.65642441
2758.7418308
2772.96750748
2823.13087708
3156.5087126
3160.94968052
3161.22976852
3163.64264516

See also

Links to other databases or papers are provided below

JVASP-25258

mp-579909

Energy above hull from mp (eV): 0.94407078375