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Structural formula: Cu

Force-field: Cu_zhou.eam.alloy

Space group : P6_3/mmc

JARVIS ID: JLMP-1148

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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

210.2 113.8 83.8 0.0 -0.0 13.9
113.8 210.2 83.8 -0.0 -0.0 -0.0
83.8 83.8 174.0 -0.0 0.0 0.0
0.0 -0.0 -0.0 35.6 0.0 0.0
-0.0 -0.0 0.0 0.0 35.6 0.0
13.9 -0.0 0.0 0.0 0.0 48.2

Bv: 128.6 GPa

Gv: 44.7 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
Cu 2 1.281 Download cif file
Cu 2 1.301 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) 1.428 Download cif file
(2 0 3) 1.533 Download cif file
(1 0 1) 1.554 Download cif file
(2 0 1) 1.556 Download cif file
(3 0 2) 1.608 Download cif file
(1 0 3) 1.617 Download cif file
(3 0 1) 1.651 Download cif file
(3 1 1) 1.656 Download cif file
(3 1 3) 1.664 Download cif file
(3 3 1) 1.664 Download cif file
(3 2 1) 1.67 Download cif file
(2 2 1) 1.674 Download cif file
(3 -1 1) 1.675 Download cif file
(3 1 0) 1.679 Download cif file
(3 3 2) 1.683 Download cif file
(1 0 0) 1.685 Download cif file
(3 2 0) 1.688 Download cif file
(3 -1 3) 1.691 Download cif file
(3 2 2) 1.692 Download cif file
(3 2 3) 1.695 Download cif file
(2 -1 3) 1.695 Download cif file
(1 1 1) 1.698 Download cif file
(3 -1 2) 1.699 Download cif file
(3 1 2) 1.706 Download cif file
(2 -1 2) 1.706 Download cif file
(3 -1 0) 1.709 Download cif file
(2 2 3) 1.71 Download cif file
(1 0 2) 1.717 Download cif file
(1 1 0) 1.786 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
-0.0080384875 None
-0.0063644511 A2u I
-0.0001160996 None
70.5750269225 E2u
79.3172622742 None
79.3266435777 None
110.448070123 None
110.456082735 None
150.541377665 B1u
177.190884738 B2g
246.674704836 A2u I
All phonon mode at Gamma point (cm-1)
-0.0080384878
-0.0063644511
-0.0001161215
70.5750269225
70.57502703
79.3172622742
79.3266435777
110.448070123
110.456082735
150.541377665
177.190884738
246.674704836

See also

Links to other databases or papers are provided below

JVASP-25400

mp-989695

Energy above hull from mp (eV): 0.003288245