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Structural formula: Ta

Force-field: Ta2_Ravelo_2013.eam.alloy

Space group : P2/m

JARVIS ID: JLMP-1413

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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

257.4 133.3 177.2 -0.0 0.2 0.0
133.3 310.6 159.5 0.0 -0.2 -0.0
177.2 159.5 292.5 -0.0 0.7 0.0
-0.0 0.0 -0.0 60.0 -0.0 -0.2
0.2 -0.2 0.7 -0.0 69.1 -0.0
0.0 -0.0 0.0 -0.2 -0.0 29.8

Bv: 200.1 GPa

Gv: 57.8 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 1.556 Download cif file
Ta 2 1.568 Download cif file
Ta 1 1.85 Download cif file
Ta 2 1.691 Download cif file
Ta 2 1.66 Download cif file
Ta 2 1.69 Download cif file
Ta 2 1.653 Download cif file
Ta 1 1.83 Download cif file
Ta 2 -0.935 Download cif file
Ta 2 -0.933 Download cif file
Ta 2 1.779 Download cif file
Ta 2 1.785 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 1 0) 1.898 Download cif file
(1 0 0) 1.99 Download cif file
(1 0 3) 2.12 Download cif file
(0 3 1) 2.129 Download cif file
(3 0 1) 2.164 Download cif file
(2 0 3) 2.164 Download cif file
(1 3 0) 2.192 Download cif file
(1 0 1) 2.207 Download cif file
(1 3 1) 2.225 Download cif file
(0 2 1) 2.234 Download cif file
(3 0 2) 2.235 Download cif file
(1 2 1) 2.249 Download cif file
(0 0 1) 2.254 Download cif file
(2 1 0) 2.259 Download cif file
(2 0 1) 2.261 Download cif file
(0 1 3) 2.288 Download cif file
(0 3 2) 2.294 Download cif file
(1 2 0) 2.306 Download cif file
(3 2 0) 2.316 Download cif file
(2 3 0) 2.325 Download cif file
(1 0 2) 2.349 Download cif file
(3 1 3) 2.362 Download cif file
(1 3 2) 2.365 Download cif file
(1 3 3) 2.368 Download cif file
(0 1 2) 2.371 Download cif file
(1 1 0) 2.373 Download cif file
(3 1 1) 2.4 Download cif file
(3 1 0) 2.401 Download cif file
(2 3 1) 2.404 Download cif file
(3 3 1) 2.438 Download cif file
(0 2 3) 2.441 Download cif file
(0 1 1) 2.447 Download cif file
(1 1 1) 2.449 Download cif file
(1 2 2) 2.466 Download cif file
(2 3 2) 2.484 Download cif file
(1 1 3) 2.507 Download cif file
(3 3 2) 2.583 Download cif file
(2 2 1) 2.592 Download cif file
(2 3 3) 2.596 Download cif file
(2 2 3) 2.598 Download cif file
(3 2 3) 2.606 Download cif file
(1 2 3) 2.618 Download cif file
(2 1 1) 2.627 Download cif file
(3 1 2) 2.65 Download cif file
(3 2 1) 2.654 Download cif file
(1 1 2) 2.695 Download cif file
(3 2 2) 2.701 Download cif file
(2 1 2) 2.727 Download cif file
(2 1 3) 3.238 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
-9.81999e-05 None
20.0596733924 A' I+R
34.6467206616 A'' I+R
38.3594112954 A' I+R
43.3800547372 A'' I+R
51.8718556422 A'' I+R
56.6309019121 A' I+R
59.1542087665 A' I+R
69.3971594632 A'' I+R
69.4079571943 A'' I+R
73.1277143128 A' I+R
73.8203563632 A' I+R
74.0835813086 A' I+R
74.3420295373 A'' I+R
75.9325050776 A' I+R
76.2740095034 A' I+R
78.4681432008 A'' I+R
80.7003916504 A' I+R
82.0664377035 A' I+R
84.4872804655 A'' I+R
85.073778799 A' I+R
85.6461299977 A'' I+R
87.0533110068 A' I+R
88.0274624935 A'' I+R
90.9952825812 A' I+R
91.2950656611 A' I+R
92.9866894946 A' I+R
93.0566176635 A' I+R
103.857282844 A' I+R
105.209229155 A' I+R
105.378203676 A' I+R
110.024192804 A' I+R
111.256805582 A' I+R
113.520216601 A' I+R
114.190132799 A' I+R
114.380942227 A' I+R
114.821851013 A' I+R
116.678625984 A'' I+R
118.155293855 A'' I+R
118.904806481 A' I+R
119.493341453 A'' I+R
119.908041769 A' I+R
121.736457418 A'' I+R
124.338041447 A'' I+R
125.792718617 A'' I+R
127.216063666 A' I+R
127.322666577 A' I+R
131.397488355 A' I+R
136.685098939 A' I+R
136.870552934 A' I+R
137.085718583 A'' I+R
139.030248912 A'' I+R
140.830619641 A' I+R
143.787903012 A'' I+R
144.107692298 A' I+R
145.80454324 A'' I+R
148.436382463 A' I+R
149.456869342 A' I+R
149.643913901 A' I+R
153.50321057 A'' I+R
163.603982081 A' I+R
164.191183537 A' I+R
165.356265669 A' I+R
167.187158314 A' I+R
All phonon mode at Gamma point (cm-1)
-9.82302e-05
-6.30944e-05
-3.49659e-05
20.0596733924
34.6467206616
38.3594112954
43.3800547372
51.8718556422
56.6309019121
59.1542087665
69.3971594632
69.4079571943
73.1277143128
73.8203563632
74.0835813086
74.3420295373
75.9325050776
76.2740095034
78.4681432008
80.7003916504
82.0664377035
84.4872804655
85.073778799
85.6461299977
87.0533110068
88.0274624935
90.9952825812
91.2950656611
92.9866894946
93.0566176635
103.857282844
105.209229155
105.378203676
110.024192804
111.256805582
113.520216601
114.190132799
114.380942227
114.821851013
116.678625984
118.155293855
118.904806481
119.493341453
119.908041769
121.736457418
124.338041447
125.792718617
127.216063666
127.322666577
131.397488355
136.685098939
136.870552934
137.085718583
139.030248912
140.830619641
143.787903012
144.107692298
145.80454324
148.436382463
149.456869342
149.643913901
153.50321057
163.603982081
164.191183537
165.356265669
167.187158314

See also

Links to other databases or papers are provided below

None

mp-697196

Energy above hull from mp (eV): 1.22414385318