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Structural formula: Ta

Force-field: Ta1_Ravelo_2013.eam.alloy

Space group : P4_2/mnm

JARVIS ID: JLMP-1405

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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

300.6 140.4 130.8 0.0 -0.0 -0.0
140.4 300.6 130.8 0.0 0.0 -0.0
130.8 130.8 321.2 -0.0 -0.0 0.0
0.0 0.0 -0.0 62.9 -0.0 0.0
-0.0 0.0 -0.0 -0.0 62.9 -0.0
-0.0 -0.0 0.0 0.0 -0.0 72.0

Bv: 191.8 GPa

Gv: 74.3 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 2.127 Download cif file
Ta 8 2.259 Download cif file
Ta 8 2.725 Download cif file
Ta 4 3.214 Download cif file
Ta 8 2.66 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) 2.169 Download cif file
(1 0 1) 2.204 Download cif file
(1 1 0) 2.208 Download cif file
(1 0 0) 2.211 Download cif file
(1 0 3) 2.243 Download cif file
(2 0 3) 2.252 Download cif file
(1 0 2) 2.276 Download cif file
(1 1 1) 2.278 Download cif file
(2 2 1) 2.297 Download cif file
(1 1 2) 2.303 Download cif file
(3 0 2) 2.308 Download cif file
(3 1 3) 2.309 Download cif file
(3 0 1) 2.31 Download cif file
(3 2 0) 2.318 Download cif file
(3 2 1) 2.324 Download cif file
(2 1 3) 2.329 Download cif file
(3 1 2) 2.335 Download cif file
(2 1 0) 2.335 Download cif file
(2 0 1) 2.348 Download cif file
(3 1 0) 2.351 Download cif file
(3 2 3) 2.363 Download cif file
(1 1 3) 2.365 Download cif file
(2 1 1) 2.383 Download cif file
(2 1 2) 2.387 Download cif file
(3 2 2) 2.411 Download cif file
(2 2 3) 2.429 Download cif file
(3 3 2) 2.438 Download cif file
(3 1 1) 2.451 Download cif file
(3 3 1) 2.599 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
-0.0028234774 A2u I
-0.0008664669 Eu I
56.6983383483 Eg R
57.1593890154 B1u
60.9640741809 Eu I
61.6934738804 A1u
62.883163766 B1g R
66.0936511653 A1g R
72.4793419424 Eg R
74.7602961759 A2u I
78.928136027 B2u
80.2194294742 B1u
82.7253976592 B1u
84.4024050249 Eu I
84.5771306197 A2g
85.400415458 Eg R
86.3618721336 A2u I
91.043216528 Eu I
91.5189578567 B1g R
95.1417625404 Eu I
97.7841527245 B1g R
98.714622325 Eg R
98.9278574447 B2g R
98.9438360815 Eu I
99.2200027481 B2u
102.476314729 A1u
103.432080932 A2g
104.282205936 B2g R
105.425469307 B1u
105.516381379 A2u I
105.578125732 Eg R
107.629176383 Eu I
109.089516731 A2g
109.760677311 A2u I
110.118239015 A1g R
110.394844428 Eg R
115.127041284 A1u
115.796525274 A2g
116.647366394 B2g R
116.946915153 Eu I
117.067478271 A1g R
117.731824467 Eu I
118.868000194 A2g
119.013808793 B1g R
123.165265528 Eg R
125.665299902 Eu I
126.230926428 A1g R
126.553459553 B2g R
129.265114815 B1u
131.589928591 Eu I
134.395032227 A1g R
137.051963882 B2g R
137.175858309 Eg R
137.795316316 Eu I
141.306517895 B2u
144.003483539 A2u I
145.723170557 B1u
146.267619994 B1g R
147.79609591 B2g R
150.264677008 B1g R
150.415751031 Eu I
153.637627136 A1g R
155.668678484 A2g
157.895034269 Eu I
176.167185251 B2g R
178.422830222 Eu I
179.00450297 A1g R
All phonon mode at Gamma point (cm-1)
-0.0028234784
-0.0008664553
-0.0008664386
56.6983383483
57.1593890154
60.9640741809
61.6934738804
62.883163766
66.0936511653
72.4793419424
74.7602961759
78.928136027
80.2194294742
82.7253976592
84.4024050249
84.5771306197
85.400415458
86.3618721336
91.043216528
91.5189578567
95.1417625404
97.7841527245
98.714622325
98.9278574447
98.9438360815
99.2200027481
102.476314729
103.432080932
104.282205936
105.425469307
105.516381379
105.578125732
107.629176383
109.089516731
109.760677311
110.118239015
110.394844428
115.127041284
115.796525274
116.647366394
116.946915153
117.067478271
117.731824467
118.868000194
119.013808793
123.165265528
125.665299902
126.230926428
126.553459553
129.265114815
131.589928591
134.395032227
137.051963882
137.175858309
137.795316316
141.306517895
144.003483539
145.723170557
146.267619994
147.79609591
150.264677008
150.415751031
153.637627136
155.668678484
157.895034269
176.167185251
178.422830222
179.00450297

See also

Links to other databases or papers are provided below

None

mp-42

Energy above hull from mp (eV): 0.002436903