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Structural formula: Ta

Force-field: Ta2_Ravelo_2013.eam.alloy

Space group : P4_2/mnm

JARVIS ID: JLMP-1410

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

314.1 146.8 135.3 -0.0 -0.0 0.0
146.8 314.1 135.3 -0.0 0.0 -0.0
135.3 135.3 338.4 -0.0 0.0 -0.0
-0.0 -0.0 -0.0 65.0 0.0 -0.0
-0.0 0.0 0.0 0.0 65.0 0.0
0.0 -0.0 -0.0 -0.0 0.0 76.5

Bv: 200.2 GPa

Gv: 77.9 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
Ta 2 1.935 Download cif file
Ta 8 1.977 Download cif file
Ta 8 2.455 Download cif file
Ta 4 2.915 Download cif file
Ta 8 2.479 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 3 1) 2.374 Download cif file
(0 0 1) 2.413 Download cif file
(1 1 0) 2.431 Download cif file
(1 0 0) 2.436 Download cif file
(3 1 1) 2.451 Download cif file
(3 0 1) 2.453 Download cif file
(2 0 3) 2.458 Download cif file
(1 0 3) 2.466 Download cif file
(1 0 2) 2.488 Download cif file
(3 1 3) 2.504 Download cif file
(1 1 1) 2.509 Download cif file
(3 0 2) 2.523 Download cif file
(3 2 0) 2.542 Download cif file
(3 1 2) 2.554 Download cif file
(1 1 2) 2.559 Download cif file
(2 0 1) 2.566 Download cif file
(2 1 3) 2.572 Download cif file
(2 1 0) 2.578 Download cif file
(1 1 3) 2.582 Download cif file
(2 2 1) 2.588 Download cif file
(3 2 3) 2.597 Download cif file
(2 1 1) 2.6 Download cif file
(3 1 0) 2.602 Download cif file
(2 2 3) 2.621 Download cif file
(1 0 1) 2.623 Download cif file
(3 2 2) 2.648 Download cif file
(2 1 2) 2.65 Download cif file
(3 2 1) 2.65 Download cif file
(3 3 2) 2.695 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
-0.0051238 B1 I+R
-0.0017227696 None
56.5742940982 B1 I+R
57.1350628071 None
61.8922432805 None
61.9911690373 A2 R
63.8756921404 B2 I+R
66.6626836021 A1 I+R
72.429012066 None
72.6985923606 B1 I+R
74.6896892077 B1 I+R
76.2725697495 A2 R
79.6153475463 B2 I+R
80.4693548753 None
85.3042436358 B1 I+R
86.7358176407 B1 I+R
87.184151973 None
90.1518774271 None
91.6735221008 A2 R
92.1113146779 B2 I+R
92.3535698098 None
93.5589030356 None
93.5910538384 A2 R
93.8100318186 A1 I+R
95.3436553635 B1 I+R
96.4814618412 B1 I+R
97.3146713825 None
99.328372944 None
100.283690221 A1 I+R
100.693529642 None
101.012953219 B2 I+R
102.253473502 B1 I+R
103.330445388 A2 R
103.425574907 B2 I+R
103.849618048 A1 I+R
105.642301222 B2 I+R
106.728503918 None
109.329763208 None
110.499004637 A1 I+R
111.471739004 B2 I+R
112.878364791 None
113.483900677 B1 I+R
115.712992367 A1 I+R
118.396414479 B2 I+R
119.080248533 None
119.740634121 None
120.060222987 B2 I+R
123.121635641 None
123.813951866 A1 I+R
124.401487376 B1 I+R
124.596527366 A1 I+R
126.968068925 A2 R
130.292130817 B1 I+R
130.57187891 None
132.434653082 A1 I+R
133.970553991 B2 I+R
135.53340569 None
136.618777056 A1 I+R
144.42240303 None
156.252487728 A1 I+R
157.761851099 B2 I+R
161.739365798 A1 I+R
161.918705109 B2 I+R
167.882857807 None
192.890252278 A1 I+R
193.052864797 A1 I+R
193.086024234 None
All phonon mode at Gamma point (cm-1)
-0.005123798
-0.0017227699
-0.0017227602
56.5742940982
57.1350628071
61.8922432805
61.9911690373
63.8756921404
66.6626836021
72.429012066
72.6985923606
74.6896892077
76.2725697495
79.6153475463
80.4693548753
85.3042436358
86.7358176407
87.184151973
90.1518774271
91.6735221008
92.1113146779
92.3535698098
93.5589030356
93.5910538384
93.8100318186
95.3436553635
96.4814618412
97.3146713825
99.328372944
100.283690221
100.693529642
101.012953219
102.253473502
103.330445388
103.425574907
103.849618048
105.642301222
106.728503918
109.329763208
110.499004637
111.471739004
112.878364791
113.483900677
115.712992367
118.396414479
119.080248533
119.740634121
120.060222987
123.121635641
123.813951866
124.401487376
124.596527366
126.968068925
130.292130817
130.57187891
132.434653082
133.970553991
135.53340569
136.618777056
144.42240303
156.252487728
157.761851099
161.739365798
161.918705109
167.882857807
192.890252278
193.052864797
193.086024234

See also

Links to other databases or papers are provided below

None

mp-42

Energy above hull from mp (eV): 0.002436903