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Structural formula: Ni

Force-field: Ni-Zr_Mendelev_2012.eam.fs

Space group : P6_3/mmc

JARVIS ID: JLMP-1642

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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

267.0 134.2 58.0 0.0 -0.0 -19.2
134.2 267.0 58.0 0.0 -0.0 0.0
58.0 58.0 196.7 0.0 -0.0 0.0
0.0 0.0 0.0 39.0 0.0 -0.0
-0.0 -0.0 -0.0 0.0 39.0 -0.0
-19.2 0.0 0.0 -0.0 -0.0 66.4

Bv: 136.8 GPa

Gv: 60.9 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
Ni 2 1.675 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) 1.192 Download cif file
(1 0 1) 1.309 Download cif file
(1 0 0) 1.314 Download cif file
(3 0 2) 1.344 Download cif file
(3 0 1) 1.348 Download cif file
(2 0 3) 1.418 Download cif file
(1 0 3) 1.476 Download cif file
(3 -1 0) 1.489 Download cif file
(1 0 2) 1.499 Download cif file
(3 1 3) 1.504 Download cif file
(3 2 0) 1.505 Download cif file
(2 -1 2) 1.52 Download cif file
(3 1 2) 1.537 Download cif file
(3 -1 2) 1.547 Download cif file
(3 2 1) 1.555 Download cif file
(3 3 1) 1.561 Download cif file
(3 -1 1) 1.561 Download cif file
(2 2 3) 1.576 Download cif file
(2 2 1) 1.578 Download cif file
(2 0 1) 1.58 Download cif file
(3 2 2) 1.59 Download cif file
(3 2 3) 1.592 Download cif file
(3 3 2) 1.593 Download cif file
(1 1 1) 1.611 Download cif file
(2 -1 3) 1.612 Download cif file
(3 1 0) 1.619 Download cif file
(3 1 1) 1.662 Download cif file
(3 -1 3) 1.695 Download cif file
(1 1 0) 1.908 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
-1.84149e-05 None
129.768253313 E2g R
273.75910267 B2g
All phonon mode at Gamma point (cm-1)
-1.83532e-05
-2.1694e-06
7.1094e-06
129.768253313
129.768253316
273.75910267

See also

Links to other databases or papers are provided below

JVASP-25070

mp-10257

Energy above hull from mp (eV): 0.023336225