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Structural formula: Ta

Force-field: Ta2_Ravelo_2013.eam.alloy

Space group : P4_2/mnm

JARVIS ID: JLMP-1411

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 8 2.455 Download cif file
Ta 8 1.977 Download cif file
Ta 8 2.479 Download cif file
Ta 4 2.915 Download cif file
Ta 2 1.935 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
(2 1 2) 2.404 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 0 1) 2.453 Download cif file
(2 0 3) 2.458 Download cif file
(1 0 3) 2.465 Download cif file
(3 2 0) 2.473 Download cif file
(1 0 2) 2.488 Download cif file
(1 1 1) 2.504 Download cif file
(3 0 2) 2.523 Download cif file
(1 1 2) 2.527 Download cif file
(2 1 0) 2.529 Download cif file
(2 2 1) 2.535 Download cif file
(2 1 3) 2.539 Download cif file
(3 2 3) 2.541 Download cif file
(3 1 3) 2.543 Download cif file
(3 1 2) 2.556 Download cif file
(2 0 1) 2.566 Download cif file
(3 1 0) 2.602 Download cif file
(1 1 3) 2.612 Download cif file
(2 1 1) 2.617 Download cif file
(1 0 1) 2.624 Download cif file
(3 2 2) 2.656 Download cif file
(3 2 1) 2.669 Download cif file
(3 1 1) 2.703 Download cif file
(3 3 2) 2.704 Download cif file
(2 2 3) 2.746 Download cif file
(3 3 1) 2.816 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
-0.0115191642 B1 I+R
-0.001954062 None
56.5778336097 B1 I+R
57.1370779157 None
61.8915367648 None
61.9991335514 A2 R
63.8746845393 B2 I+R
66.6625399943 A1 I+R
72.4356569185 None
72.7003139368 B1 I+R
74.6946234814 B1 I+R
76.2795070939 A2 R
79.614886037 B2 I+R
80.4680046854 None
85.3041053166 B1 I+R
86.7334713648 B1 I+R
87.1818203524 None
90.1512608201 None
91.674180746 A2 R
92.112151338 B2 I+R
92.3528933169 None
93.5590994981 None
93.5911353963 A2 R
93.8079784616 A1 I+R
95.3448520425 B1 I+R
96.4849512338 B1 I+R
97.319160677 None
99.328261136 None
100.284396402 A1 I+R
100.693965497 None
101.013203014 B2 I+R
102.258359224 B1 I+R
103.337974621 A2 R
103.42588229 B2 I+R
103.849838615 A1 I+R
105.642128379 B2 I+R
106.728232954 None
109.333971535 None
110.499089916 A1 I+R
111.471958484 B2 I+R
112.878435805 None
113.485445936 B1 I+R
115.714313127 A1 I+R
118.397987113 B2 I+R
119.085180371 None
119.741893072 None
120.062902814 B2 I+R
123.120863164 None
123.812660752 A1 I+R
124.405679901 B1 I+R
124.598075977 A1 I+R
126.973381414 A2 R
130.295349322 B1 I+R
130.572079932 None
132.436222453 A1 I+R
133.97171353 B2 I+R
135.532695467 None
136.620025305 A1 I+R
144.424481972 None
156.249264828 A1 I+R
157.757846373 B2 I+R
161.735409521 A1 I+R
161.914034318 B2 I+R
167.885973999 None
192.890244059 A1 I+R
193.052819911 A1 I+R
193.085999962 None
All phonon mode at Gamma point (cm-1)
-0.0115191632
-0.0019540585
-0.0019540558
56.5778336097
57.1370779157
61.8915367648
61.9991335514
63.8746845393
66.6625399943
72.4356569185
72.7003139368
74.6946234814
76.2795070939
79.614886037
80.4680046854
85.3041053166
86.7334713648
87.1818203524
90.1512608201
91.674180746
92.112151338
92.3528933169
93.5590994981
93.5911353963
93.8079784616
95.3448520425
96.4849512338
97.319160677
99.328261136
100.284396402
100.693965497
101.013203014
102.258359224
103.337974621
103.42588229
103.849838615
105.642128379
106.728232954
109.333971535
110.499089916
111.471958484
112.878435805
113.485445936
115.714313127
118.397987113
119.085180371
119.741893072
120.062902814
123.120863164
123.812660752
124.405679901
124.598075977
126.973381414
130.295349322
130.572079932
132.436222453
133.97171353
135.532695467
136.620025305
144.424481972
156.249264828
157.757846373
161.735409521
161.914034318
167.885973999
192.890244059
193.052819911
193.085999962

See also

Links to other databases or papers are provided below

None

mp-569794

Energy above hull from mp (eV): 0.00325201433333