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Structural formula: Cu

Force-field: Cu_mishin1.eam.alloy

Space group : P6_3/mmc

JARVIS ID: JLMP-1144

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

207.0 120.3 85.5 -0.0 0.0 12.5
120.3 207.0 85.5 -0.0 -0.0 0.0
85.5 85.5 226.8 -0.0 -0.0 -0.0
-0.0 -0.0 -0.0 38.9 0.0 0.0
0.0 -0.0 -0.0 0.0 38.9 -0.0
12.5 0.0 -0.0 0.0 -0.0 43.4

Bv: 135.9 GPa

Gv: 47.5 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 1.253 Download cif file
Cu 2 1.267 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) 1.23 Download cif file
(2 0 3) 1.34 Download cif file
(2 0 1) 1.347 Download cif file
(1 0 1) 1.356 Download cif file
(3 0 2) 1.413 Download cif file
(1 0 3) 1.422 Download cif file
(3 0 1) 1.462 Download cif file
(3 1 1) 1.463 Download cif file
(3 1 3) 1.48 Download cif file
(3 -1 1) 1.493 Download cif file
(3 1 0) 1.494 Download cif file
(3 2 1) 1.495 Download cif file
(3 3 1) 1.498 Download cif file
(1 0 0) 1.5 Download cif file
(2 2 1) 1.507 Download cif file
(3 -1 3) 1.508 Download cif file
(3 -1 2) 1.513 Download cif file
(3 2 2) 1.513 Download cif file
(3 3 2) 1.514 Download cif file
(2 -1 3) 1.517 Download cif file
(3 2 0) 1.519 Download cif file
(3 2 3) 1.52 Download cif file
(1 0 2) 1.523 Download cif file
(3 1 2) 1.527 Download cif file
(1 1 1) 1.527 Download cif file
(2 -1 2) 1.534 Download cif file
(2 2 3) 1.537 Download cif file
(3 -1 0) 1.537 Download cif file
(1 1 0) 1.611 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
-0.0176282033 None
-0.0083169225 A2u I
-0.0001324882 None
75.79764308 E2u
78.1611022916 None
78.1880611127 None
111.477916764 None
111.495523927 None
178.481866939 B1u
184.460477386 B2g
261.021930966 A2u I
All phonon mode at Gamma point (cm-1)
-0.017628203
-0.0083169225
-0.0001324462
75.79764308
75.7976476709
78.1611022916
78.1880611127
111.477916764
111.495523927
178.481866939
184.460477386
261.021930966

See also

Links to other databases or papers are provided below

JVASP-25400

mp-989695

Energy above hull from mp (eV): 0.003288245