TCUHTM2 Models for the Included Phases
The table lists all phases and the thermodynamic model used to describe the phase. Also see Common Phases for Ultra-high Temperature Materials.
| Name | Prototype | Strukturbericht | Pearson Symbol | Space Group | Info | Sublattices | Formula Unit |
|---|---|---|---|---|---|---|---|
| GAS | Gas | 1 | (B, B1C1, B1C2, B1N1, B1O1, B1O2, B2, B2C1, B2O1, B2O2, B2O3, C, C1N1, C1N2_CNN, C1N2_NCN, C1O1, C1O2, C1SI1, C1SI2, C1SI3, C1SI4, C2, C2N1_CCN, C2N1_CNC, C2N2, C2O1, C2SI1, C2SI2, C2SI3, C3, C3N1, C3O2, C4, C4N1, C4N2, C5, C5N1, C60, C6N1, C6N2, C9N1, HF, HF1O1, HF1O2, N, N1O1, N1O2, N1O3, N1SI1, N1SI2, N1ZR1, N2, N2O1, N2O2, N2O3, N2O4, N2O5, N3, O, O1SI1, O1TA1, O1ZR1, O2, O2SI1, O2SI2, O2TA1, O2ZR1, O3, SI, SI2, SI3, TA, ZR, ZR2)1.0 | ||||
| B12ZR | UB12 (D2f) | D2f | cF52 | (225, Fm-3m) | 2 | (B)12.0(ZR)1.0 | |
| B2O3 | B2O3 | hP15 | (152, P3_121) | 2 | (B+3)2.0(O-2)3.0 | ||
| B3SI | B13C2 B4C (D1g) | D1g | hR15 | (166, R-3m) | 3 | (B)6.0(SI)2.0(B, SI)6.0 | |
| B4C | B13C2 B4C (D1g) | D1g | hR15 | (166, R-3m) | 2 | (B11C, B12)1.0(B2, C2B, CB2, SI2)1.0 | |
| B6SI | SiB6 | oP280 | (58, Pnnm) | 3 | (B)210.0(SI)23.0(B, SI)48.0 | ||
| BCC_A2 | Body-Centered Cubic (W, A2, bcc) | A2 | cI2 | (229, Im-3m) | Hf, Ta, Zr BodyCentered Cubic | 2 | (HF, SI, TA, VA, ZR)1.0(B, C, N, O, VA)3.0 |
| BETAR_BORON | beta-B (R-105) | hR105 | (166, R-3m) | 2 | (B)93.0(B, C, SI)12.0 | ||
| BNSI | alpha-B (hR12) | hR12 | (166, R-3m) | BnSi | 3 | (B)61.0(SI)1.0(B, SI)8.0 | |
| BN_B4 | Wurtzite (ZnS, B4) | B4 | hP4 | (186, P6_3mc) | Wurtzite | 2 | (B)1.0(N)1.0 |
| C16_THETA | Khatyrkite (Al2Cu, C16) | C16 | tI12 | (140, I4/mcm) | Hf2Si, Zr2Si | 2 | (HF, TA, ZR)2.0(SI)1.0 |
| CRISTOBALITE | Ideal beta-Cristobalite (SiO2, C9) | C9 | cF24 | (227, Fd-3m) | SiO2 with AlPO4 solubility. | 2 | (SI+4)1.0(SIO4-4)1.0 |
| CRSI2_C40 | CrSi2 (C40) | C40 | hP9 | (180, P6_222) | TaSi2, ZrSi2 | 2 | (HF, SI, TA)1.0(SI)2.0 |
| D5A_M3B2 | Si2U3 (D5a) | D5a | tP10 | (127, P4/mbm) | Ta3B2 | 2 | (HF, TA)3.0(B)2.0 |
| DIAMOND_A4 | Diamond (A4) | A4 | cF8 | (227, Fd-3m) | Si | 2 | (B, C, SI)1.0(O, VA)1.0 |
| FCC_B1 | Rock Salt (NaCl, B1) | B1 | cF8 | (225, Fm-3m) | 2 | (HF, TA, VA, ZR)1.0(B, C, N, O, VA)1.0 | |
| FLUORITE | Fluorite (CaF2, C1) | C1 | cF12 | (225, Fm-3m) | This is cubic high temp HfO2 and ZrO2 | 2 | (HF+4, SI+4, TA+5, VA, ZR, ZR+4)2.0(O-2, VA)4.0 |
| GRAPHITE | Hexagonal Graphite (A9) | A9 | hP4 | (194, P6_3/mmc) | HfC, HfN, TaC, TaN, ZrC, ZrN solution phase | 1 | (B, C)1.0 |
| HCP_A3 | Hexagonal Close Packed (Mg, A3, hcp) | A3 | hP2 | (194, P6_3/mmc) | Hf, Zr, Ta2C, Ta2N solution phase | 2 | (HF, SI, TA, ZR)1.0(B, C, N, O, VA)0.5 |
| HF3N2 | TiS-9R | hR6 | (166, R-3m) | 2 | (HF)0.64(N)0.36 | ||
| HF4N3 | Sc2Te3 | hR8 | (166, R-3m) | 2 | (HF)0.61(N)0.39 | ||
| HF6TA2O17 | Nb2Zr6O17 | oI100 | (46, Ima2) | Hf6Ta2O17 Zr6Ta2O17 | 2 | (HF+4, TA+5, VA, ZR+4)8.0(O-2, VA)17.0 | |
| IONIC_LIQ | Liquid | Liquid metal and slag mixture. | 2 | (HF+4, SI+4, TA+5, ZR+4)1.0(B, BO3-3, BO3/2, C, N, O-2, SIN4/3, SIO2, SIO4-4, VA)1.0 | |||
| M2B_TETR | Khatyrkite (Al2Cu, C16) | C16 | tI12 | (140, I4/mcm) | Ta2B | 2 | (TA)2.0(B)1.0 |
| M3SI1 | Ti3P | tP32 | (86, P4_2/n) | Ta3Si, Zr3Si | 2 | (HF, TA, ZR)3.0(SI)1.0 | |
| M3SI2_D5A | Si2U3 (D5a) | D5a | tP10 | (127, P4/mbm) | Hf3Si2, Zr3Si2 | 2 | (HF, ZR)3.0(SI)2.0 |
| M5SI3_D88 | Mavlyanovite (Mn5Si3, D88) | D88 | hP16 | (193, P6_3/mcm) | Hf5Si3, Zr5Si3, Hf5Si3B, Hf5Si3C, Zr5Si3C, Zr5Si3N | 3 | (HF, ZR)5.0(SI)3.0(B, C, N, VA)1.0 |
| MB2_C32 | Hexagonal omega (C32) | C32 | hP3 | (191, P6/mmm) | HfB2, TaB2, ZrB2 | 2 | (B)2.0(B, HF, TA, ZR)1.0 |
| MB_B33 | CrB (B33) | B33 | oS8 | (63, Cmcm) | TaB, ZrB | 2 | (HF, TA, ZR)1.0(B)1.0 |
| MSI_B27 | FeB (B27) | B27 | oP8 | (62, Pnma) | HfSi, ZrSi | 2 | (HF, ZR)1.0(SI)1.0 |
| QUARTZ | alpha-Quartz (low Quartz) | hP9 | (152, P3_121) | SiO2 with AlPO4 solubility. | 2 | (SI+4)1.0(SIO4-4)1.0 | |
| SI2N2O | Si2N2O | oS20 | (36, Cmc2_1) | 3 | (SI)2.0(N)2.0(O)1.0 | ||
| SI3N4 | Nierite (alpha-Si3N4) | hP28 | (159, P31c) | 2 | (SI)3.0(N)4.0 | ||
| SIC | Zincblende (ZnS, B3) | B3 | cF8 | (216, F-43m) | 2 | (SI)1.0(B, C)1.0 | |
| TA2O5_HT | Ta2O5-ht | tI44 | (141, I4_1/amd) | 2 | (HF+4, TA+5, ZR+4)2.0(O-2, VA)5.0 | ||
| TA2O5_LT | beta-Ta2O5 | oP14 | (49, Pccm) | 2 | (HF+4, TA+5, ZR+4)2.0(O-2, VA)5.0 | ||
| TA5SI3C | Unknown Structure | Ta5Si3C, Ta5Si3N | 3 | (TA)5.0(SI)3.0(C, N, VA)1.0 | |||
| TA5SI3_D8L | Cr5B3 (D8l) | D8l | tI32 | (140, I4/mcm) | Low temperature Ta5Si3 | 2 | (HF, TA)5.0(SI)3.0 |
| TA5SI3_HT | W5Si3 (D8m) | D8m | tI32 | (140, I4/mcm) | Hightemperature Ta5Si3 | 2 | (TA)5.0(SI)3.0 |
| TI3B4 | Ta3B4 (D7b) | D7b | oI14 | (71, Immm) | Ta3B4 | 2 | (B)4.0(HF, TA)3.0 |
| TIB_B27 | FeB (B27) | B27 | oP8 | (62, Pnma) | HfB | 2 | (B)1.0(HF, TA, ZR)1.0 |
| TRIDYMITE | Monoclinic (Cc) Low Tridymite (SiO2) | mS144 | (9, Cc) | SiO2 with AlPO4 solubility. | 2 | (SI+4)1.0(SIO4-4)1.0 | |
| ZIRCON | Zircon (ZrSiO4, S11) | S11 | tI24 | (141, I4_1/amd) | This is HfSiO4, ZrSiO4, GdPO4, LaPO4 and YPO4. | 3 | (SI+4)1.0(HF+4, ZR+4)1.0(O-2)4.0 |
| ZR5SI4 | Si4Zr5 | tP36 | (92, P4_12_12) | Zr5Si4, Hf5Si4 | 2 | (HF, ZR)5.0(SI)4.0 | |
| ZRO2_MONO | Baddeleyite (ZrO2, C43) | C43 | mP12 | (14, P2_1/c) | This is Monoclinic HfO2 and ZrO2 | 2 | (HF+4, ZR+4)2.0(O-2)4.0 |
| ZRO2_TETR | HgI2 (C13) | C13 | tP6 | (137, P4_2/nmc) | This is Tetragonal HfO2 and ZrO2 | 2 | (HF+4, TA+5, VA, ZR+4)2.0(O-2, VA)4.0 |
| ZRSI2_C49 | ZrSi2 (C49) | C49 | oS12 | (63, Cmcm) | ZrSi2, HfSi2 | 2 | (HF, ZR)1.0(SI)2.0 |