J. Mater. Sci. Technol. ›› 2018, Vol. 34 ›› Issue (10): 1953-1958.DOI: 10.1016/j.jmst.2018.02.012
Special Issue: 材料计算 2018
• Orginal Article • Previous Articles Next Articles
Xiaojing Sha, Namin Xiao, Yongjun Guan, Xiaosu Yi()
Received:
2017-06-01
Revised:
2017-07-17
Accepted:
2017-07-21
Online:
2018-10-05
Published:
2018-11-01
Xiaojing Sha, Namin Xiao, Yongjun Guan, Xiaosu Yi. A first-principles investigation on mechanical and metallic properties of titanium carbides under pressure[J]. J. Mater. Sci. Technol., 2018, 34(10): 1953-1958.
Fig 1. Convex hull diagram for Ti-C compounds. The formation enthalpies (ΔH, with respect to Ti and C of their most stable phases) of TixC1-x. The abscissa x is the fraction of Ti in the structures. Circles on the solid lines represent stable ground-state compounds.
Fig. 2. Calculated enthalpies as the function of pressure. (a) Enthalpy curves (relative to Ti2C and Ti6C5) for Ti3C2, (b) Enthalpy curves (relative to TiC and Ti2C) for Ti6C5, (c) Enthalpy difference vs pressure (Hdiff-P) curves of Ti2C.
Structure | Parameters | Atom | x | y | z | |
---|---|---|---|---|---|---|
Ti2C | Cmcm(Orthorhombic) | a = 3.064 | Ti(4c) | 0.00000 | 0.21782 | 0.25000 |
b = 10.130 | Ti(4b) | 0.00000 | 0.50000 | 0.00000 | ||
c = 4.531 | C(4c) | 0.00000 | 0.86346 | 0.25000 |
Table 1 The optimized equilibrium lattice constants a, b and c (?), and atomic coordinates for Ti2C-I.
Structure | Parameters | Atom | x | y | z | |
---|---|---|---|---|---|---|
Ti2C | Cmcm(Orthorhombic) | a = 3.064 | Ti(4c) | 0.00000 | 0.21782 | 0.25000 |
b = 10.130 | Ti(4b) | 0.00000 | 0.50000 | 0.00000 | ||
c = 4.531 | C(4c) | 0.00000 | 0.86346 | 0.25000 |
C11 | C22 | C33 | C44 | C55 | C66 | ||
---|---|---|---|---|---|---|---|
0G | 402 | 311 | 403 | 101.3 | 162 | 90.3 | |
20G | 490 | 451 | 483 | 136 | 224 | 110 | |
C12 | C13 | C23 | C15 | C25 | C35 | C46 | |
0G | 107 | 118 | 83.4 | -0.3 | -0.5 | 1.0 | 0.4 |
20G | 145 | 176 | 125 | -0.5 | -0.4 | 1.8 | -0.4 |
Table 2 Elastic Constants Cij of Ti2C under 0 and 20 GPa.
C11 | C22 | C33 | C44 | C55 | C66 | ||
---|---|---|---|---|---|---|---|
0G | 402 | 311 | 403 | 101.3 | 162 | 90.3 | |
20G | 490 | 451 | 483 | 136 | 224 | 110 | |
C12 | C13 | C23 | C15 | C25 | C35 | C46 | |
0G | 107 | 118 | 83.4 | -0.3 | -0.5 | 1.0 | 0.4 |
20G | 145 | 176 | 125 | -0.5 | -0.4 | 1.8 | -0.4 |
Type | P | B | G | B/G | E | υ | HVH | |
---|---|---|---|---|---|---|---|---|
TiC | Fm-3m | 0 | 268 | 181 | 1.48 | 444 | 0.22 | 23.6 |
Ti6C5 | C2/m | 0 | 215 | 162 | 1.32 | 390 | 0.20 | 25.4 |
Ti3C2 | C2/m | 0 | 181 | 126 | 1.44 | 306 | 0.22 | 19.1 |
Ti2C | Fd-3m | 0 | 144 | 81 | 1.76 | 205 | 0.26 | 10.5 |
Ti2C | R-3m | 10 | 180 | 79 | 2.27 | 208 | 0.31 | 6.94 |
TiC | Fm-3m | 20 | 331 | 210 | 1.56 | 521 | 0.24 | 24.0 |
Ti6C5 | C2/m | 20 | 282 | 196 | 1.44 | 476 | 0.21 | 25.6 |
Ti3C2 | C2/m | 20 | 247 | 154 | 1.61 | 382 | 0.24 | 18.8 |
Ti2C | Cmcm | 20 | 256 | 155 | 1.65 | 387 | 0.25 | 18.1 |
Table 3 Poisson’s ratio υ, Bulk modulus B (GPa), Shear modulus G (GPa), Pugh’s indicator B/G, Young’s modulus E (GPa) and Vickers hardness HV of the Ti-C system.
Type | P | B | G | B/G | E | υ | HVH | |
---|---|---|---|---|---|---|---|---|
TiC | Fm-3m | 0 | 268 | 181 | 1.48 | 444 | 0.22 | 23.6 |
Ti6C5 | C2/m | 0 | 215 | 162 | 1.32 | 390 | 0.20 | 25.4 |
Ti3C2 | C2/m | 0 | 181 | 126 | 1.44 | 306 | 0.22 | 19.1 |
Ti2C | Fd-3m | 0 | 144 | 81 | 1.76 | 205 | 0.26 | 10.5 |
Ti2C | R-3m | 10 | 180 | 79 | 2.27 | 208 | 0.31 | 6.94 |
TiC | Fm-3m | 20 | 331 | 210 | 1.56 | 521 | 0.24 | 24.0 |
Ti6C5 | C2/m | 20 | 282 | 196 | 1.44 | 476 | 0.21 | 25.6 |
Ti3C2 | C2/m | 20 | 247 | 154 | 1.61 | 382 | 0.24 | 18.8 |
Ti2C | Cmcm | 20 | 256 | 155 | 1.65 | 387 | 0.25 | 18.1 |
Fig. 6. The density of states (DOS) of the TiCx at 0 (a) and 20 GPa (b). All the structure are simplified to one Ti atom and x C atoms. The black dot line denotes the fermi level.
|
[1] | Lin Gao, Kai Li, Song Ni, Yong Du, Min Song. The growth mechanisms of θ′ precipitate phase in an Al-Cu alloy during aging treatment [J]. J. Mater. Sci. Technol., 2021, 61(0): 25-32. |
[2] | Xinzeng Liang, Jing Bai, Jianglong Gu, Haile Yan, Yudong Zhang, Claude Esling, Xiang Zhao, Liang Zuo. Probing martensitic transformation, kinetics, elastic and magnetic properties of Ni2-xMn1.5In0.5Cox alloys [J]. J. Mater. Sci. Technol., 2020, 44(0): 31-41. |
[3] | T. Cai, K.Q. Li, Z.J. Zhang, P. Zhang, R. Liu, J.B. Yang, Z.F. Zhang. Predicting the variation of stacking fault energy for binary Cu alloys by first-principles calculations [J]. J. Mater. Sci. Technol., 2020, 53(0): 61-65. |
[4] | Boon Teoh Tan, Shunnian Wu, Franklin Anariba, Ping Wu. A DFT study on brittle-to-ductile transition of D022-TiAl3 using multi-doping and strain-engineered effects [J]. J. Mater. Sci. Technol., 2020, 51(0): 180-192. |
[5] | Zhe Xue, Xinyu Zhang, Jiaqian Qin, Mingzhen Ma, Riping Liu. Controlling the strength of Zr (10 $\bar{1}$ 2) grain boundary by nonmetallic impurities doping: A DFT study [J]. J. Mater. Sci. Technol., 2020, 36(0): 140-148. |
[6] | Ke Yue, Jianrong Liu, Haijun Zhang, Hui Yu, Yuanyuan Song, Qingmiao Hu, Qingjiang Wang, Rui Yang. Precipitates and alloying elements distribution in near α titanium alloy Ti65 [J]. J. Mater. Sci. Technol., 2020, 36(0): 91-96. |
[7] | Jinlong Wang, Jing Bai, Jianglong Gu, Haile Yan, Yudong Zhang, Claude Esling, Xiang Zhao, Liang Zuo. Investigation of martensitic transformation behavior in Ni-Mn-In Heusler alloy from a first-principles study [J]. J. Mater. Sci. Technol., 2020, 58(0): 100-106. |
[8] | Shijun Zhao. Defect properties in a VTaCrW equiatomic high entropy alloy (HEA) with the body centered cubic (bcc) structure [J]. J. Mater. Sci. Technol., 2020, 44(0): 133-139. |
[9] | Wei Sun, Fuzhi Dai, Huimin Xiang, Jiachen Liu, Yanchun Zhou. General trends in surface stability and oxygen adsorption behavior of transition metal diborides (TMB2) [J]. J. Mater. Sci. Technol., 2019, 35(4): 584-590. |
[10] | Heng Chen, Huimin Xiang, Fu-Zhi Dai, Jiachen Liu, Yanchun Zhou. Low thermal conductivity and high porosity ZrC and HfC ceramics prepared by in-situ reduction reaction/partial sintering method for ultrahigh temperature applications [J]. J. Mater. Sci. Technol., 2019, 35(12): 2778-2784. |
[11] | Liu Linghong, Chen Jianghua, Fan Touwen, Shang Shunli, Shao Qinqin, Yuan Dingwang, Dai Yu. The stability of deformation twins in aluminum enhanced by alloying elements [J]. J. Mater. Sci. Technol., 2019, 35(11): 2625-2629. |
[12] | Jialong Tian, M. Babar Shahzad, Wei Wang, Lichang Yin, Zhouhua Jiang, Ke Yang. Role of Co in formation of Ni-Ti clusters in maraging stainless steel [J]. J. Mater. Sci. Technol., 2018, 34(9): 1671-1675. |
[13] | Yanchun Zhou, Huimin Xiang, Fu-Zhi Dai, Zhihai Feng. Cr5Si3B and Hf5Si3B: New MAB phases with anisotropic electrical, mechanical properties and damage tolerance [J]. J. Mater. Sci. Technol., 2018, 34(8): 1441-1448. |
[14] | Yanli Lu, Fang Liu, Xiang Li, Feng Gao, Zheng Chen. First-Principles Study on the Stability and Electronic Properties of Bi-Doped Sr3Ti2O7 [J]. J. Mater. Sci. Technol., 2018, 34(5): 891-898. |
[15] | Weiliang Chen, Xueyong Ding, Yuchao Feng, Xiongjun Liu, Kui Liu, Z.P. Lu, Dianzhong Li, Yiyi Li, C.T. Liu, Xing-Qiu Chen. Vacancy formation enthalpies of high-entropy FeCoCrNi alloy via first-principles calculations and possible implications to its superior radiation tolerance [J]. J. Mater. Sci. Technol., 2018, 34(2): 355-364. |
Viewed | ||||||
Full text |
|
|||||
Abstract |
|
|||||