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Structural formula: Zr7Ni10

Force-field: Ni-Zr_Mendelev_2010.eam.fs

Space group : Cmce

JARVIS ID: JLMP-1638

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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

344.7 206.2 170.8 0.0 0.0 0.0
206.2 327.0 155.1 0.0 0.0 0.0
170.8 155.1 206.1 0.0 0.0 0.0
0.0 0.0 0.0 64.2 -0.0 0.0
0.0 0.0 0.0 -0.0 76.4 0.0
0.0 0.0 0.0 0.0 0.0 87.3

Bv: 215.8 GPa

Gv: 68.6 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 8 3.736 Download cif file
Zr 8 3.314 Download cif file
Zr 8 2.856 Download cif file
Zr 4 2.985 Download cif file
Ni 8 -0.447 Download cif file
Ni 16 -0.603 Download cif file
Ni 16 -0.605 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 1 0) 1.87 Download cif file
(0 1 2) 1.895 Download cif file
(2 1 0) 1.9 Download cif file
(0 2 3) 1.922 Download cif file
(3 2 0) 1.926 Download cif file
(0 1 3) 1.946 Download cif file
(0 2 1) 1.949 Download cif file
(3 1 0) 1.949 Download cif file
(1 2 0) 1.951 Download cif file
(3 1 1) 1.959 Download cif file
(3 1 3) 1.959 Download cif file
(1 0 2) 1.976 Download cif file
(2 0 1) 1.976 Download cif file
(1 0 3) 1.979 Download cif file
(2 2 1) 1.991 Download cif file
(3 1 2) 1.995 Download cif file
(0 1 1) 1.998 Download cif file
(3 2 2) 1.998 Download cif file
(3 0 1) 1.998 Download cif file
(2 0 3) 2.0 Download cif file
(0 3 2) 2.001 Download cif file
(2 3 0) 2.004 Download cif file
(1 2 2) 2.013 Download cif file
(1 1 0) 2.017 Download cif file
(3 0 2) 2.018 Download cif file
(2 1 2) 2.023 Download cif file
(1 1 3) 2.038 Download cif file
(3 2 3) 2.04 Download cif file
(2 3 1) 2.044 Download cif file
(3 3 2) 2.047 Download cif file
(3 2 1) 2.048 Download cif file
(2 3 2) 2.051 Download cif file
(0 3 1) 2.067 Download cif file
(1 3 2) 2.068 Download cif file
(1 3 0) 2.069 Download cif file
(2 1 1) 2.07 Download cif file
(1 3 1) 2.072 Download cif file
(1 2 3) 2.075 Download cif file
(2 1 3) 2.09 Download cif file
(2 2 3) 2.113 Download cif file
(1 1 1) 2.122 Download cif file
(3 3 1) 2.126 Download cif file
(2 3 3) 2.129 Download cif file
(1 0 0) 2.13 Download cif file
(0 0 1) 2.133 Download cif file
(1 1 2) 2.133 Download cif file
(1 3 3) 2.14 Download cif file
(1 0 1) 2.185 Download cif file
(1 2 1) 2.366 Download cif file

See also

Links to other databases or papers are provided below

None

mp-636525

Energy above hull from mp (eV): 0.00541941735294