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Structural formula: Cu

Force-field: cu_ag_ymwu.eam.alloy

Space group : P6_3/mmc

JARVIS ID: JLMP-1135

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

157.5 104.4 86.2 0.0 -0.0 7.7
104.4 157.5 86.2 -0.0 -0.0 0.0
86.2 86.2 193.3 0.0 -0.0 0.0
0.0 -0.0 0.0 30.1 0.0 0.0
-0.0 -0.0 -0.0 0.0 30.1 -0.0
7.7 0.0 0.0 0.0 -0.0 26.5

Bv: 118.0 GPa

Gv: 32.8 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 0.827 Download cif file
Cu 2 0.837 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) 0.92 Download cif file
(2 0 3) 1.008 Download cif file
(2 0 1) 1.012 Download cif file
(1 0 1) 1.021 Download cif file
(3 0 2) 1.069 Download cif file
(1 0 3) 1.074 Download cif file
(3 1 1) 1.11 Download cif file
(3 0 1) 1.111 Download cif file
(3 1 3) 1.125 Download cif file
(1 1 0) 1.129 Download cif file
(3 1 0) 1.137 Download cif file
(3 -1 1) 1.138 Download cif file
(3 2 1) 1.141 Download cif file
(3 3 1) 1.144 Download cif file
(1 0 0) 1.145 Download cif file
(3 -1 3) 1.148 Download cif file
(2 2 1) 1.151 Download cif file
(3 -1 2) 1.153 Download cif file
(3 2 2) 1.155 Download cif file
(2 -1 3) 1.157 Download cif file
(3 3 2) 1.157 Download cif file
(1 0 2) 1.161 Download cif file
(3 2 3) 1.161 Download cif file
(3 2 0) 1.162 Download cif file
(3 1 2) 1.164 Download cif file
(1 1 1) 1.167 Download cif file
(3 -1 0) 1.175 Download cif file
(2 2 3) 1.176 Download cif file
(2 -1 2) 1.18 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
-0.4499853884 None
-0.4287494669 None
-0.0001694192 None
62.5683191274 None
62.7177277738 None
63.3813090917 None
91.4114052541 None
91.8384649052 None
151.125720957 B1u
155.189746396 B2g
216.931548924 A2u I
All phonon mode at Gamma point (cm-1)
-0.4499853884
-0.4287494669
-0.0001694088
62.5683191274
62.5685903964
62.7177277738
63.3813090917
91.4114052541
91.8384649052
151.125720957
155.189746396
216.931548924

See also

Links to other databases or papers are provided below

JVASP-25400

mp-989695

Energy above hull from mp (eV): 0.003288245