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Structural formula: Ta

Force-field: Ta1_Ravelo_2013.eam.alloy

Space group : P4_2/mnm

JARVIS ID: JLMP-1406

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

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 8 2.725 Download cif file
Ta 8 2.259 Download cif file
Ta 8 2.66 Download cif file
Ta 4 3.214 Download cif file
Ta 2 2.127 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
(2 1 2) 2.178 Download cif file
(1 0 0) 2.211 Download cif file
(3 0 1) 2.245 Download cif file
(1 0 3) 2.251 Download cif file
(2 0 3) 2.252 Download cif file
(1 1 1) 2.26 Download cif file
(3 2 0) 2.27 Download cif file
(1 0 2) 2.276 Download cif file
(2 2 1) 2.298 Download cif file
(2 1 0) 2.298 Download cif file
(3 0 2) 2.308 Download cif file
(3 1 3) 2.311 Download cif file
(1 1 2) 2.317 Download cif file
(3 1 2) 2.335 Download cif file
(1 1 3) 2.343 Download cif file
(2 0 1) 2.348 Download cif file
(3 1 0) 2.351 Download cif file
(3 2 3) 2.355 Download cif file
(2 1 3) 2.357 Download cif file
(1 0 1) 2.366 Download cif file
(2 1 1) 2.369 Download cif file
(2 2 3) 2.393 Download cif file
(3 2 1) 2.398 Download cif file
(3 2 2) 2.402 Download cif file
(1 1 0) 2.416 Download cif file
(3 1 1) 2.451 Download cif file
(3 3 2) 2.465 Download cif file
(3 3 1) 2.562 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
-0.0047830156 B1 I+R
-0.0010620797 None
56.6991112881 None
57.1605749103 B1 I+R
60.9636634334 None
61.6978689612 A2 R
62.8823353133 B2 I+R
66.0937868252 A1 I+R
72.4824036359 None
74.7606185743 B1 I+R
78.9299984996 A2 R
80.2211694051 B1 I+R
82.725649522 B1 I+R
84.4018539956 None
84.5771401157 B2 I+R
85.4000271447 None
86.3617104894 B1 I+R
91.0431688201 None
91.5195821721 B2 I+R
95.1415776363 None
97.7847874765 B2 I+R
98.7144323367 None
98.9274666446 A1 I+R
98.9432566102 None
99.2212246426 A2 R
102.476618078 A2 R
103.433594553 B2 I+R
104.282467122 A1 I+R
105.426396119 B1 I+R
105.517147366 B1 I+R
105.578983182 None
107.628647195 None
109.089598296 B2 I+R
109.763806984 B1 I+R
110.119575878 A1 I+R
110.395259763 None
115.130392063 A2 R
115.796355473 B2 I+R
116.647177825 A1 I+R
116.947628871 None
117.067799995 A1 I+R
117.732135393 None
118.86928806 B2 I+R
119.015102144 B2 I+R
123.167602869 None
125.665427069 None
126.231719024 A1 I+R
126.554510259 A1 I+R
129.266431819 B1 I+R
131.589993477 None
134.394914776 A1 I+R
137.052325934 A1 I+R
137.178365005 None
137.795497106 None
141.309466453 A2 R
144.005243044 B1 I+R
145.724467328 B1 I+R
146.267650438 B2 I+R
147.794787117 A1 I+R
150.262853156 B2 I+R
150.416737277 None
153.635574052 A1 I+R
155.666385214 B2 I+R
157.897682569 None
176.167157911 A1 I+R
178.422783722 None
179.004394493 A1 I+R
All phonon mode at Gamma point (cm-1)
-0.0047830153
-0.0010620733
-0.0010620722
56.6991112881
57.1605749103
60.9636634334
61.6978689612
62.8823353133
66.0937868252
72.4824036359
74.7606185743
78.9299984996
80.2211694051
82.725649522
84.4018539956
84.5771401157
85.4000271447
86.3617104894
91.0431688201
91.5195821721
95.1415776363
97.7847874765
98.7144323367
98.9274666446
98.9432566102
99.2212246426
102.476618078
103.433594553
104.282467122
105.426396119
105.517147366
105.578983182
107.628647195
109.089598296
109.763806984
110.119575878
110.395259763
115.130392063
115.796355473
116.647177825
116.947628871
117.067799995
117.732135393
118.86928806
119.015102144
123.167602869
125.665427069
126.231719024
126.554510259
129.266431819
131.589993477
134.394914776
137.052325934
137.178365005
137.795497106
141.309466453
144.005243044
145.724467328
146.267650438
147.794787117
150.262853156
150.416737277
153.635574052
155.666385214
157.897682569
176.167157911
178.422783722
179.004394493

See also

Links to other databases or papers are provided below

None

mp-569794

Energy above hull from mp (eV): 0.00325201433333