JARVIS-FF NIST Disclaimer

Structural formula: W

Force-field: W.eam.fs

Space group : Pm-3n

JARVIS ID: JLMP-1689

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

534.1 130.8 130.8 -0.0 0.0 -0.0
130.8 534.1 130.8 0.0 -0.0 -0.0
130.8 130.8 534.1 -0.0 -0.0 0.0
-0.0 0.0 -0.0 87.2 0.0 0.0
0.0 -0.0 -0.0 0.0 87.2 -0.0
-0.0 -0.0 0.0 0.0 -0.0 87.2

Bv: 265.2 GPa

Gv: 133.0 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
W 6 3.12 Download cif file
W 2 3.351 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) 2.599 Download cif file
(1 1 1) 2.62 Download cif file
(1 0 0) 2.624 Download cif file
(2 2 1) 2.63 Download cif file
(3 2 2) 2.638 Download cif file
(3 2 0) 2.694 Download cif file
(3 3 1) 2.708 Download cif file
(3 2 1) 2.716 Download cif file
(2 1 0) 2.717 Download cif file
(3 1 0) 2.722 Download cif file
(3 3 2) 2.736 Download cif file
(2 1 1) 2.755 Download cif file
(1 1 0) 2.882 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
-0.000730202 T1u I
106.401949781 T2u
109.386558609 T1g
111.026325046 T1u I
129.4503922 T2g R
144.772665507 T1u I
183.36289973 T2u
303.885866208 A2g
315.42927339 Eg R
All phonon mode at Gamma point (cm-1)
-0.0007302075
-0.0007301871
-0.0007301854
106.401949781
109.386558609
111.026325046
129.4503922
144.772665507
183.36289973
303.885866208
315.42927339

See also

Links to other databases or papers are provided below

JVASP-25084

mp-11334

Energy above hull from mp (eV): 0.09041024375