Skip to main content Accessibility help
×
Home

First-principles study of structure and mechanical properties of TMB12(TM = W and Ti) superhard material under pressure

  • Yong Pan (a1) and Yanlin Jia (a2)

Abstract

We apply the first-principles calculations to investigate the structure, mechanical, and thermodynamic properties of WB12 and TiB12 under high pressure (0–100 GPa). The calculated results show that WB12 and TiB12 are thermodynamically stable at the 0 GPa or high pressure. WB12 is more thermodynamically stable than TiB12. In particular, the calculated Vickers hardness of WB12 and TiB12 at the ground state is 29.9 GPa and 43.2 GPa, respectively, indicating that TiB12 is a potential superhard material. With increasing pressure, the calculated elastic modulus of WB12 and TiB12 increases gradually. The calculated electronic structure shows that the high Vickers hardness and elastic properties of WB12 and TiB12 derive from the 3D network B–B covalent bonds. In addition, the calculated Debye temperature at the ground state is 927 K for WB12 and 1339 K for TiB12, respectively. With increasing pressure, the calculated Debye temperature of WB12 and TiB12 increases gradually. Our work shows that TiB12 not only exhibits high hardness but also shows better thermodynamic properties in comparison with WB12.

Copyright

Corresponding author

a)Address all correspondence to these authors. e-mail: y_pan@ipm.com.cn

References

Hide All
1.Pan, Y. and Lin, Y.: Influence of Re concentration on the mechanical properties of tungsten borides from first-principles calculations. JOM 69, 2009 (2017).
2.Tao, Q., Chen, Y., Lian, M., Xu, C., Li, L., Feng, X., Wang, X., Cui, T., Zheng, W., and Zhu, P.: Modulating hardness in molybdenum monoborides by adjusting an array of boron zigzag chains. Chem. Mater. 31, 200 (2019).
3.Pan, Y. and Lin, Y.: Influence of B Concentration on the structural stability and mechanical properties of Nb–B compounds. J. Phys. Chem. C 119, 23175 (2015).
4.Kvashnin, A.G., Zakaryan, H.A., Zhao, C., Duan, Y., Kvashnina, Y.A., Xie, C., Dong, H., and Oganov, A.R.: New tungsten borides, their stability and outstanding mechanical properties. J. Phys. Chem. Lett. 9, 3470 (2018).
5.Pan, Y. and Zhou, B.: ZrB2: Adjusting the phase structure to improve the brittle fracture and electronic properties. Ceram. Int. 43, 8763 (2017).
6.Robinson, P.J., Liu, G., Ciborowski, S., Martinez, C.M., Chamorro, J.R., Zhang, X., Mcqueen, T.M., Bowen, K.H., and Alexandroca, A.N.: Mystery of three borides: Differential metal–boron bonding governing superhard structures. Chem. Mater. 29, 9892 (2017).
7.Pan, Y. and Wang, S.: Insight into the oxidation mechanism of MoSi2: Ab initio calculations. Ceram. Int. 44, 19583 (2018).
8.Pan, Y., Mao, P., Jiang, H., Wan, Y., and Guan, W.: Insight into the effect of Mo and Re on mechanical and thermodynamic properties of NbSi2 based silicide. Ceram. Int. 43, 5274 (2017).
9.Cheng, C., Li, H., and Fu, Q.: Initial oxidation of ZrB2(0001) from first-principles calculations. Comput. Mater. Sci. 153, 282 (2018).
10.Pan, Y., Lin, Y., Xue, Q., Ren, C., and Wang, H.: Relationship between Si concentration and mechanical properties of Nb–Si compounds: A first-principles study. Mater. Des. 89, 676 (2016).
11.Šimůnek, A.: Anisotropy of hardness from first principles: The cases of ReB2 and OsB2. Phys. Rev. B 80, 060103 (2009).
12.Knappschneider, A., Litterscheid, C., Dzivenko, D., Kurzman, J.A., and Sechadri, R.: Possible superhardness of CrB4. Inorg. Chem. 52, 540 (2013).
13.Wang, M., Li, Y.W., Cui, T., Ma, Y.M., and Zou, G.T.: Origin of hardness in WB4 and its implications for ReB4, TaB4, MoB4, TcB4, and OsB4. Appl. Phys. Lett. 93, 101905 (2008).
14.Pan, Y. and Wen, M.: Insight into the oxidation mechanism of Nb3Si(111) surface: First-principles calculations. Mater. Res. Bull. 107, 484 (2018).
15.Euchner, H. and Mayrhofer, P.H.: Designing thin film materials—Ternary borides from first principles. Thin Solid Films 583, 46 (2015).
16.Geest, A.G.V.D. and Kolmogorov, A.N.: Stability of 41 metal–boron systems at 0 GPa and 30 GPa from first-principles. Calphad 46, 184 (2014).
17.Pan, Y. and Guan, W.M.: Exploring the structural stability and mechanical properties of TM5SiB2 ternary silicides. Ceram. Int. 44, 9893 (2018).
18.Zhou, D., Wang, J., Cui, Q., and Li, Q.: Crystal structure and physical properties of Mo2B: First-principle calculations. J. Appl. Phys. 115, 113504 (2014).
19.Wang, D.Y., Wang, B., and Wang, Y.X.: New crystal structures of IrB and IrB2: First-principles calculations. J. Phys. Chem. A 116, 21961 (2012).
20.Ivanovskii, A.L.: Mechanical and electronic properties of diborides of transition 3d–5d metals from first-principles toward search of novel ultra-incompressible and superhard materials. Prog. Mater. Sci. 57, 184 (2012).
21.Pan, Y., Lin, Y., and Tong, C.: New insight into the effect of alloying elements on elastic behavior, hardness, and thermodynamic properties of Ru2B3. J. Phys. Chem. C 120, 21762 (2016).
22.Ma, T., Li, H., Zheng, X., Wang, S., Wang, X., Zhao, H., Han, S., Liu, J., Zhang, R., Zzhu, P., Long, Y., Cheng, J., Ma, Y., and Zhao, Y.: Ultrastrong boron frameworks in ZrB12: A highway for electron conducting. Adv. Mater. 18, 1604003 (2017).
23.Akopov, G., Yin, H., Roh, I., Pangilinan, L.E., and Kaner, R.B.: Investigation of hardness of ternary borides of the YCrB4, Y2ReB6, Y3ReB7, and YMo3B7 structural types. Chem. Mater. 30, 6494 (2018).
24.Tsindlekht, M.I., Leviev, G.I., Asulin, I., Sharoni, A., Millo, O., Felner, I., Paderno, Y.B., Filippov, V.B., and Belogolovskii, M.A.: Tunneling and magnetic characteristics of superconducting ZrB12 single crystals. Phys. Rev. B 69, 212508 (2004).
25.Xie, C., Zhang, Q., Zakaryan, H.A., Wan, H., Liu, N., Kvashnin, A.G., and Oganov, A.R.: Stable and hard hafnium borides: A first-principles study. J. Appl. Phys. 125, 205109 (2019).
26.Akopov, G., Roh, I., Sobell, Z.C., Yeung, M.T., and Kaner, R.B.: Investigation of ternary metal dodecaborides (M1M2M3)B12 (M1, M2 and M3 = Zr, Y, Hf, and Gd). Dalton Trans. 47, 6683 (2018).
27.Werheit, H., Paderno, Y., Filippov, V., Paderno, V., Pietraszko, A., Armbruster, M., and Schwarz, U.: Peculiarities in the Raman spectra of ZrB12 and LuB12 single crystals. J. Solid State Chem. 179, 2761 (2006).
28.Korozlu, N., Colakoglu, K., Deligoz, E., and Aydin, S.: The elastic and mechanical properties of MB12 (M = Zr, Hf, Y, Lu) as a function of pressure. J. Alloys Compd. 546, 157 (2013).
29.Ai, B., Luo, X., Yu, J., Miao, W., and Hu, P.: Theoretical elastic stiffness and thermodynamic properties of zirconium dodecaboride from first principles calculation. Comput. Mater. Sci. 82, 37 (2014).
30.Rybina, A.V., Nemkovski, K.S., Alekseev, P.A., Mignot, J.M., Clementyev, E.S., Johnson, M., Capogna, L., Dukhnenko, A.V., Lyashenko, A.B., and Filippov, V.B.: Lattice dynamics in ZrB12 and LuB12: Ab initio calculations and inelastic neutron scattering measurements. Phys. Rev. B 82, 024302 (2010).
31.Pan, Y. and Shi, S.: Influence of alloying elements on the mechanical properties of PtAl2 from first-principles calculations. JOM 70, 2463 (2018).
32.Liu, T., Hu, M., Lu, W., Zhan, J., Cui, X., Zhan, X., and Yu, J.: First-principles investigation on thermodynamic phase stability of jadeite under high temperature and high pressure. Phys. B 567, 55 (2019).
33.Pan, Y.: Vacancy-enhanced cycle life and electrochemical performance of lithium-rich layered oxide Li2RuO3. Ceram. Int. 45, 18315 (2019).
34.Pan, Y., Li, Y., and Zheng, Q.: Influence of Ir concentration on the structure, elastic modulus and elastic anisotropy of Nb–Ir based compounds from first-principles calculations. J. Alloys Compd. 789, 860 (2019).
35.Wang, S. and Pan, Y.: Insight into the structures, melting points and mechanical properties of NbSi2 from first-principles calculations. J. Am. Ceram. Soc. 102, 4822 (2019).
36.Pan, Y. and Guan, W.M.: Exploring the novel structure, elastic and thermodynamic properties of W3Si silicides from first-principles calculations. Ceram. Int. 45, 15649 (2019).
37.Wang, S., Pan, Y., Lin, Y., and Tong, C.: Influence of doping concentration on mechanical properties of Mo2FeB2 alloyed with Cr and Ni from first-principle calculations. Comput. Mater. Sci. 146, 18 (2018).
38.Pan, Y., Guan, W.M., and Li, Y.Q.: Insight into the electronic and mechanical properties of novel TMCrSi ternary silicides from first-principles calculations. Phys. Chem. Chem. Phys. 20, 15863 (2018).
39.Zhang, X., Chen, J., Wang, F., Chen, X., Ma, H., Li, D., Liu, C., and Guo, H.: Insight into the elastic and anisotropic properties of BiMg2MO6 (M = P, As, and V) ceramics from the first-principles calculations. Ceram. Int. 45, 11136 (2019).
40.Pan, Y. and Jin, C.: Vacancy-induced mechanical and thermodynamic properties of B2–RuAl. Vacuum 143, 165 (2017).
41.Miao, N.H., Sa, B.S., Zhou, J., and Sun, Z.M.: Theoretical investigation on the transition-metal borides with Ta3B4-type structure: A class of hard and refractory materials. Comput. Mater. Sci. 50, 1559 (2011).
42.Pan, Y., Jing, C., and Wu, Y.P.: The structure, mechanical and electronic properties of WSi2 from first-principles investigations. Vacuum 167, 374 (2019).
43.Zhang, R., Leng, S., Yang, Y., Shi, W., and Lu, Z.: Atomistic simulation of the mechanical properties of β-SiC based on the first-principles. Phys. B 512, 1 (2017).
44.Pan, Y., Wang, S-L., and Zhang, C-M.: Ab initio investigation of structure and mechanical properties of PtAlTM ternary alloy. Vacuum 151, 205 (2018).
45.Li, Q., Zhou, D., Zheng, W., Ma, Y., and Chen, C.: Anomalous stress response of ultrahard WBn compounds. Phys. Rev. Lett. 115, 185502 (2015).
46.Pan, Y. and Wen, M.: The influence of vacancy on the mechanical properties of IrAl coating: First-principles calculations. Thin Solid Films 664, 46 (2018).
47.Wu, Z.J., Zhao, E.J., Xiang, H.P., and Hao, X.F.: Crystal structures and elastic properties of superhard IrN2 and IrN3 from first principles. Phys. Rev. B 76, 054115 (2007).
48.Pan, Y., Lin, Y., Wang, H., and Zhang, C.: Vacancy induced brittle-to-ductile transition of Nb5Si3 alloy from first-principles. Mater. Des. 86, 259 (2015).
49.Liu, Y., Fu, H., Li, W., Xing, J., Li, Y., and Zheng, B.: Mechanical properties and chemical bonding of M2B and M2B0.75C0.25 (M = Fe, Cr, W, Mo, Mn) compounds. J. Mater. Res. 33, 3665 (2018).
50.Pan, Y.: RuAl2: Structure, electronic and elastic properties from first-principles. Mater. Res. Bull. 93, 56 (2017).
51.Hill, R.: The elastic behaviour of a crystalline aggregate. Proc. Phys. Soc., London, Sect. A 65, 349 (1952).
52.Pan, Y. and Guan, W.M.: Probing the balance between ductility and strength: Transition metal silicides. Phys. Chem. Chem. Phys. 19, 19427 (2017).
53.Pan, Y. and Wen, M.: Ab initio calculations of mechanical and thermodynamic properties of TM (transition metal: 3d and 4d)-doped Pt3Al. Vacuum 156, 419 (2018).
54.Pan, Y.: First-principles investigation of the new phases and electrochemical properties of MoSi2 as the electrode materials of lithium ion battery. J. Alloys Compd. 779, 813 (2019).
55.Li, X. and Du, J.: Unexpected superhard phases of niobium triborides: First-principles calculations. RSC Adv. 6, 49214 (2016).
56.Pan, Y. and Wen, M.: Noble metals enhanced catalytic activity of anatase TiO2 for hydrogen evolution reaction. Int. J. Hydrogen Energy 43, 22055 (2018).
57.Li, X., Han, L., Hou, Y., Yan, H., Hu, Z., and Zhang, S.: New ultra-incompressible phases of NbB4 predicted from first principles. Phys. Lett. A 381, 362 (2017).
58.Pan, Y., Wang, S., Zhang, X., and Jia, L.: First-principles investigation of new structure, mechanical and electronic properties of Mo-based silicides. Ceram. Int. 44, 1744 (2018).
59.Pan, Y., Wang, P., and Zhang, C.: Structure, mechanical, electronic and thermodynamic properties of Mo5Si3 from first-principles calculations. Ceram. Int. 44, 12357 (2018).
60.Li, X., Tao, Y., and Peng, F.: Pressure and temperature induced phase transition in WB4: A first principles study. J. Alloys Compd. 687, 579 (2016).
61.Liang, Y., Fu, Z., Yuan, X., Wang, S., Zhong, Z., and Zhang, W.: An unexpected softening from WB3 to WB4. Europhys. Lett. 98, 66004 (2012).
62.Segall, M.D., Lindan, P.J.D., Probert, M.J., Pickard, C.J., Hasnip, P.J., Clark, S.J., and Payne, M.C.: First-principles simulation: Ideas, illustrations and the CASTEP code. J. Phys.: Condens. Matter 14, 2717 (2002).
63.Pan, Y., Li, Y.Q., Zheng, Q.H., and Xu, Y.: Point defect of titanium sesquioxide Ti2O3 as the application of next generation Li-ion batteries. J. Alloys Compd. 786, 621 (2019).
64.Perdew, J.P., Burke, K., and Ernzerhof, M.: Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865 (1996).
65.Pan, Y.: Theoretical discovery of high capacity hydrogen storage metal tetrahydrides. Int. J. Hydrogen Energy 44, 18153 (2019).
66.Vanderbilt, D.: Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys. Rev. B 41, 7892 (1990).
67.Pan, Y.: Role of S–S interlayer spacing on the hydrogen storage mechanism of MoS2. Int. J. Hydrogen Energy 43, 3087 (2018).
68.Sun, S., Fu, H., Lin, J., Guo, G., Lei, Y., and Wang, R.: The stability, mechanical properties, electronic structures and thermodynamic properties of (Ti, Nb)C compounds by first-principles calculations. J. Mater. Res. 33, 495 (2018).
69.Pan, Y. and Guan, W.M.: Prediction of new phase and electrochemical properties of Li2S2 for the application of Li–S batteries. Inorg. Chem. 57, 6617 (2018).
70.Zhang, X. and Jiang, W.: Elastic, lattice dynamical, thermal stabilities and thermodynamic properties of BiF3-type Mg3RE compounds from first-principles calculations. J. Alloys Compd. 663, 565 (2016).
71.Pan, Y. and Guan, W.: Prediction of new stable structure, promising electronic and thermodynamic properties of MoS3: Ab initio calculations. J. Power Sources 325, 246 (2016).
72.Diyou, J., Li, X., Xuemei, H., and Tao, W.: Effect of Zr additions on crystal structures and mechanical properties of binary W–Zr alloys: A first-principles study. J. Mater. Res. 34, 290 (2019).

Keywords

First-principles study of structure and mechanical properties of TMB12(TM = W and Ti) superhard material under pressure

  • Yong Pan (a1) and Yanlin Jia (a2)

Metrics

Full text views

Total number of HTML views: 0
Total number of PDF views: 0 *
Loading metrics...

Abstract views

Total abstract views: 0 *
Loading metrics...

* Views captured on Cambridge Core between <date>. This data will be updated every 24 hours.

Usage data cannot currently be displayed