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Structural formula: Ti

Force-field: Ti.eam.fs

Space group : P6/mmm

JARVIS ID: JLMP-1677

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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

209.1 100.0 57.7 -0.0 -0.0 -15.8
100.0 209.1 57.7 -0.0 0.0 -0.0
57.7 57.7 215.7 -0.0 0.0 0.0
-0.0 -0.0 -0.0 32.7 0.0 -0.0
-0.0 0.0 0.0 0.0 32.7 0.0
-15.8 -0.0 0.0 -0.0 0.0 54.6

Bv: 118.3 GPa

Gv: 51.9 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
Ti 1 1.63 Download cif file
Ti 2 0.628 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
(3 0 2) 0.321 Download cif file
(1 0 2) 0.422 Download cif file
(2 -1 2) 0.434 Download cif file
(3 0 1) 0.459 Download cif file
(1 0 3) 0.726 Download cif file
(2 0 3) 0.767 Download cif file
(1 0 1) 0.803 Download cif file
(2 0 1) 0.812 Download cif file
(3 -1 3) 0.814 Download cif file
(3 -1 1) 0.857 Download cif file
(2 -1 3) 0.914 Download cif file
(3 2 0) 0.987 Download cif file
(3 -1 0) 1.024 Download cif file
(3 1 0) 1.044 Download cif file
(3 3 1) 1.074 Download cif file
(3 1 3) 1.106 Download cif file
(3 -1 2) 1.107 Download cif file
(3 2 1) 1.113 Download cif file
(2 2 1) 1.12 Download cif file
(1 0 0) 1.123 Download cif file
(2 2 3) 1.154 Download cif file
(3 3 2) 1.157 Download cif file
(3 2 2) 1.16 Download cif file
(0 0 1) 1.16 Download cif file
(3 1 1) 1.16 Download cif file
(1 1 0) 1.163 Download cif file
(1 1 1) 1.171 Download cif file
(3 1 2) 1.2 Download cif file
(3 2 3) 1.214 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
-0.0001477885 None
25.2406501157 B2g
169.407164066 A2u I
219.031058374 E1u I
281.334817359 E2g R
All phonon mode at Gamma point (cm-1)
-0.0001477842
-0.0001262735
-0.0001259876
25.2406501157
169.407164066
219.031058374
219.031058374
281.334817359
281.33481736

See also

Links to other databases or papers are provided below

JVASP-1029

mp-72

Energy above hull from mp (eV): 0.0