Acta Metallurgica Sinica (English Letters) ›› 2015, Vol. 28 ›› Issue (5): 550-558.DOI: 10.1007/s40195-015-0231-y
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Ratnavelu Rajeswarapalanichamy1(), Manoharan Santhosh1, Ganesapandian Sudhapriyanga1, Shanmugam Kanagaprabha2, Kombaih Iyakutti3
Received:
2014-07-10
Revised:
2014-09-24
Online:
2015-02-14
Published:
2015-07-23
Ratnavelu Rajeswarapalanichamy, Manoharan Santhosh, Ganesapandian Sudhapriyanga, Shanmugam Kanagaprabha, Kombaih Iyakutti. Structural Stability, Electronic Structure and Mechanical Properties of Li-N-H System[J]. Acta Metallurgica Sinica (English Letters), 2015, 28(5): 550-558.
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Space group | a | c | V0 | ρ | Ecoh | B0 | B ′ 0 |
---|---|---|---|---|---|---|---|
(P6/mmm) | 3.641, 3.600a, 3.6413b, 3.534c, 3.508d, 3.648e | 3.846, 3.840a, 3.823b, 3.772c, 3.745d, 3.875e | 45.08 | 0.1774 | 8.838084 | 69.17, 63.90a, 58.90c, 61.00d | 3.815, 4.000d, 3.800c, 3.700d |
(P63/mmc) | 3.485, 3.558b, 3.445c, 3.418d, 3.552e | 6.228, 6.250b, 6.148c, 6.100d, 6.310e | 67.30 | 0.1188 | 6.756029 | 86.5, 98.0a, 74.5c, 78.2d | 3.421, 4.040a, 3.420c, 3.770d |
Table 1 Calculated lattice parameters a, b and c (Å), equilibrium volume V0 (Å3), valence electron density ρ (electrons/Å3), cohesive energy Ecoh (eV), bulk modulus B0 (GPa) and its derivative B ′ 0 for Li3N with P6/mmm and P63/mmc space groups
Space group | a | c | V0 | ρ | Ecoh | B0 | B ′ 0 |
---|---|---|---|---|---|---|---|
(P6/mmm) | 3.641, 3.600a, 3.6413b, 3.534c, 3.508d, 3.648e | 3.846, 3.840a, 3.823b, 3.772c, 3.745d, 3.875e | 45.08 | 0.1774 | 8.838084 | 69.17, 63.90a, 58.90c, 61.00d | 3.815, 4.000d, 3.800c, 3.700d |
(P63/mmc) | 3.485, 3.558b, 3.445c, 3.418d, 3.552e | 6.228, 6.250b, 6.148c, 6.100d, 6.310e | 67.30 | 0.1188 | 6.756029 | 86.5, 98.0a, 74.5c, 78.2d | 3.421, 4.040a, 3.420c, 3.770d |
Materials | Space group | a | b | c | V0 | ρ | Ecoh | B0 | B ′ 0 |
---|---|---|---|---|---|---|---|---|---|
Li2NH | F43m | 5.649, 5.077a | 48.02 | 0.1665 | 0.7622 | 93.01 | 3.581 | ||
Pnma | 7.704, 7.733b | 3.75 | 5.074, 3.60b, 4.872b | 42.36 | 0.1888 | 3.4819534 | 68.15 | 3.116 | |
P63/mmc | 3.657 | 5.884 | 34.11 | 0.2345 | 7.6534 | 211 | 3.032 | ||
Fm3m | 5.045, 5.047c | 32.10 | 0.2492 | 6.8820 | 96.59 | 3.714 | |||
P-1 | 4.15, 3.57d | 3.57 | 6.6045, 3.58d, 6.426d | 36.42 | 0.2196 | 6.7269 | 78.4 | 3.441 | |
Ima2 | 7.191, 7.118e | 10.071 | 7.0503, 10.072e, 7.088e | 44.84? | 0.1784 | 2.27679 | 91.2 | 3.160 | |
pbca | 5.12, 5.12f | 10.51 | 5.267, 10.51f, 5.27f | 32.79 | 0.2439 | 3.3918 | 59.12 | 3.947 | |
Pm3m | 3.945 | 61.40 | 0.1302 | 2.4819 | 112.3 | 3.017 | |||
LiNH2 | I-4 | 5.0316, 5.032g, 5.017h | 5.097i | 10.069, 10.256g, 10363h, 10.113i | 112.74 | 0.0709 | 12.0859 | 77.92 | 3.569 |
Table 2 Calculated lattice parameters a, b and c (Å), equilibrium volume V0 (Å3), valence electron density ρ (electrons/Å3), cohesive energy Ecoh (eV), bulk modulus B0 (GPa) and its derivative B ′ 0 for lithium imide (Li2NH) and litium amide (LiNH2)
Materials | Space group | a | b | c | V0 | ρ | Ecoh | B0 | B ′ 0 |
---|---|---|---|---|---|---|---|---|---|
Li2NH | F43m | 5.649, 5.077a | 48.02 | 0.1665 | 0.7622 | 93.01 | 3.581 | ||
Pnma | 7.704, 7.733b | 3.75 | 5.074, 3.60b, 4.872b | 42.36 | 0.1888 | 3.4819534 | 68.15 | 3.116 | |
P63/mmc | 3.657 | 5.884 | 34.11 | 0.2345 | 7.6534 | 211 | 3.032 | ||
Fm3m | 5.045, 5.047c | 32.10 | 0.2492 | 6.8820 | 96.59 | 3.714 | |||
P-1 | 4.15, 3.57d | 3.57 | 6.6045, 3.58d, 6.426d | 36.42 | 0.2196 | 6.7269 | 78.4 | 3.441 | |
Ima2 | 7.191, 7.118e | 10.071 | 7.0503, 10.072e, 7.088e | 44.84? | 0.1784 | 2.27679 | 91.2 | 3.160 | |
pbca | 5.12, 5.12f | 10.51 | 5.267, 10.51f, 5.27f | 32.79 | 0.2439 | 3.3918 | 59.12 | 3.947 | |
Pm3m | 3.945 | 61.40 | 0.1302 | 2.4819 | 112.3 | 3.017 | |||
LiNH2 | I-4 | 5.0316, 5.032g, 5.017h | 5.097i | 10.069, 10.256g, 10363h, 10.113i | 112.74 | 0.0709 | 12.0859 | 77.92 | 3.569 |
Space group | P | C11 | C12 | C44 | C13 | C33 | B | G | E | ν | B/G |
---|---|---|---|---|---|---|---|---|---|---|---|
P6/mmm | 0 | 177, 165.7a, 114b, 122.8c | 28.95, 22.7a, 38b, 24.6c | 16.27, 18.1a, 17.0b, 16.6c | 10.01, 8.3a, 4.5b, 5.4c | 216, 180a, 118b, 129.5c | 74.14 | 63.7 | 162.08 | 0.1868 | 1.163 |
17.5 | 224 | 32 | 18.9 | 11.6 | 225 | 86.98 | 73.89 | 172.75 | 0.1899 | 1.177 | |
P63/mmc | 20 | 237 | 39 | 46.76 | 19.01 | 268 | 99.54 | 89.64 | 206.83 | 0.1737 | 1.110 |
50 | 332 | 51 | 59 | 21.6 | 365 | 135.26 | 115.3 | 269.36 | 0.1890 | 1.173 |
Table 3 Calculated elastic constants C ij (GPa), Vogit-Reuss-Hill bulk modulus B (GPa), shear modulus G (GPa) and Young’s modulus E (GPa), Poission’s ratio ν and B/G ratio for Li3N with P6/mmm and P63/mmc space groups under different pressure P (GPa)
Space group | P | C11 | C12 | C44 | C13 | C33 | B | G | E | ν | B/G |
---|---|---|---|---|---|---|---|---|---|---|---|
P6/mmm | 0 | 177, 165.7a, 114b, 122.8c | 28.95, 22.7a, 38b, 24.6c | 16.27, 18.1a, 17.0b, 16.6c | 10.01, 8.3a, 4.5b, 5.4c | 216, 180a, 118b, 129.5c | 74.14 | 63.7 | 162.08 | 0.1868 | 1.163 |
17.5 | 224 | 32 | 18.9 | 11.6 | 225 | 86.98 | 73.89 | 172.75 | 0.1899 | 1.177 | |
P63/mmc | 20 | 237 | 39 | 46.76 | 19.01 | 268 | 99.54 | 89.64 | 206.83 | 0.1737 | 1.110 |
50 | 332 | 51 | 59 | 21.6 | 365 | 135.26 | 115.3 | 269.36 | 0.1890 | 1.173 |
Materials | P | C11 | C12 | C44 | C13 | C33 | C66 | B | G | E | ν | B/G |
---|---|---|---|---|---|---|---|---|---|---|---|---|
Fm3m Li2NH | 0 | 179 | 62 | 90 | 101 | 75.73 | 181.7 | 0.2222 | 1.33 | |||
13 | 239 | 69 | 116 | 126 | 102.41 | 241.74 | 0.2017 | 1.230 | ||||
62 | 320 | 111 | 120 | 181 | 113.54 | 281.72 | 0.2633 | 1.594 | ||||
102 | 484 | 142 | 149 | 256 | 157.44 | 391.97 | 0.2675 | 1.626 | ||||
P63/mmc Li2NH | 106 | 545 | 81.2 | 214 | 136 | 763 | 279.2 | 234.19 | 549.06 | 0.1933 | 1.192 | |
244 | 761 | 218 | 264 | 210 | 976 | 417.0 | 278.99 | 684.35 | 0.2492 | 1.494 | ||
I-4 LiNH2 | 0 | 118.2 | 101 | 18.38 | 44.82 | 41.86 | 42.34 | 79.29 | 29.14 | 77.87 | 0.3557 | 2.721 |
Table 4 Calculated elastic constants Cij (GPa), Vogit-Reuss-Hill bulk modulus B (GPa), shear modulus G (GPa), Young’s modulus E (GPa), Poission’s ratio ν and B/G ratio for Li2NH and LiNH2 under different pressure P (GPa)
Materials | P | C11 | C12 | C44 | C13 | C33 | C66 | B | G | E | ν | B/G |
---|---|---|---|---|---|---|---|---|---|---|---|---|
Fm3m Li2NH | 0 | 179 | 62 | 90 | 101 | 75.73 | 181.7 | 0.2222 | 1.33 | |||
13 | 239 | 69 | 116 | 126 | 102.41 | 241.74 | 0.2017 | 1.230 | ||||
62 | 320 | 111 | 120 | 181 | 113.54 | 281.72 | 0.2633 | 1.594 | ||||
102 | 484 | 142 | 149 | 256 | 157.44 | 391.97 | 0.2675 | 1.626 | ||||
P63/mmc Li2NH | 106 | 545 | 81.2 | 214 | 136 | 763 | 279.2 | 234.19 | 549.06 | 0.1933 | 1.192 | |
244 | 761 | 218 | 264 | 210 | 976 | 417.0 | 278.99 | 684.35 | 0.2492 | 1.494 | ||
I-4 LiNH2 | 0 | 118.2 | 101 | 18.38 | 44.82 | 41.86 | 42.34 | 79.29 | 29.14 | 77.87 | 0.3557 | 2.721 |
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