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Structural formula: Zr2Cu

Force-field: Cu-Zr_2.eam.fs

Space group : I4/mmm

JARVIS ID: JLMP-1490

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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

94.2 59.9 77.5 -0.0 0.0 0.0
59.9 94.2 77.5 0.0 0.0 -0.0
77.5 77.5 112.0 -0.0 0.0 0.0
-0.0 0.0 -0.0 55.4 0.0 -0.0
0.0 0.0 0.0 0.0 55.4 -0.0
0.0 -0.0 0.0 -0.0 -0.0 36.1

Bv: 81.1 GPa

Gv: 35.1 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
Zr 4 5.226 Download cif file
Cu 2 1.193 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 0 3) 1.237 Download cif file
(1 1 0) 1.239 Download cif file
(3 3 1) 1.3 Download cif file
(1 0 2) 1.32 Download cif file
(2 2 1) 1.327 Download cif file
(2 0 3) 1.35 Download cif file
(3 3 2) 1.352 Download cif file
(3 2 0) 1.366 Download cif file
(3 2 2) 1.382 Download cif file
(3 2 3) 1.388 Download cif file
(1 1 1) 1.399 Download cif file
(3 2 1) 1.414 Download cif file
(1 0 0) 1.42 Download cif file
(2 1 2) 1.425 Download cif file
(2 1 0) 1.426 Download cif file
(3 0 2) 1.428 Download cif file
(2 1 3) 1.431 Download cif file
(2 2 3) 1.44 Download cif file
(3 1 3) 1.442 Download cif file
(2 0 1) 1.459 Download cif file
(3 1 0) 1.461 Download cif file
(3 0 1) 1.485 Download cif file
(3 1 1) 1.486 Download cif file
(2 1 1) 1.494 Download cif file
(3 1 2) 1.494 Download cif file
(1 1 2) 1.501 Download cif file
(1 1 3) 1.523 Download cif file
(0 0 1) 1.544 Download cif file
(1 0 1) 1.568 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
-0.000181605 None
118.849972479 Eg R
144.264654365 Eu I
149.810286595 A2u I
171.558995063 A1g R
All phonon mode at Gamma point (cm-1)
-0.0001815954
-1.22742e-05
-1.17141e-05
75.8750239178
80.8048021943
89.8383400191
118.849972479
127.192320488
144.264654365
149.810286595
150.27249041
166.573905949
171.558995063

See also

Links to other databases or papers are provided below

JVASP-14857

mp-193

Energy above hull from mp (eV): 0.0