Hostname: page-component-78c5997874-xbtfd Total loading time: 0 Render date: 2024-11-10T16:52:59.820Z Has data issue: false hasContentIssue false
  • English
  • Français

Hydrogen embrittlement of C40 transition-metal disilicides

Published online by Cambridge University Press:  20 June 2019

Yong Pan Open the ORCID record for Yong Pan [Opens in a new window]  and
Delin Pu
Yong Pan*
Affiliation:
School of Materials Science and Engineering, State Key Lab of Oil and Gas Reservoir Geology and Exploitation, Southwest Petroleum University, Chengdu 610500, China
Delin Pu
Affiliation:
School of Materials Science and Engineering, State Key Lab of Oil and Gas Reservoir Geology and Exploitation, Southwest Petroleum University, Chengdu 610500, China
*
a)Address all correspondence to this author. e-mail: y_pan@ipm.com.cn
Get access

Abstract

The improvement of hydrogen embrittlement (HE) is a key problem for transition-metal silicides. Although C40 TMSi2 disilicides are attracted candidates for ultrahigh-temperature applications, the HE mechanism of TMSi2 is unclear. Importantly, the role of hydrogen on the structural configuration, elastic modulus, and hardness of TMSi2 is entirely unknown. To reveal the HE, we study the role of hydrogen in TMSi2 (TM = Nb, Mo, and W) based on the first-principles calculations. Four H-doped sites are considered in detail. The calculated results show that hydrogen is favorable to occupy the octahedral interstitial site because the C40 TMSi2 layered structure is favorable to absorb hydrogen. H-doping results in lattice expansion of c-axis compared with the a-axis and b-axis. H-doping obviously reduces the elastic modulus and hardness of TMSi2 due to the interaction between hydrogen and TMSi2. In addition, H-doping changes the electronic properties of MoSi2 and WSi2.

Keywords

elastic propertiesembrittlementhardness
Type
Article
Information
Journal of Materials Research , Volume 34 , Issue 18 , 30 September 2019 , pp. 3163 - 3172
Copyright
Copyright © Materials Research Society 2019 

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

Hu, M., Bi, N., Liu, M., Li, S., Su, T., Gao, G., and Hu, Q.: Microstructure and performance of solidified TiB2TiC composites prepared by high pressure and high temperature. J. Alloys Compd. 786, 906 (2019).CrossRefGoogle Scholar
Pan, Y., Wang, S., Zhang, X., and Jia, J.: First-principles investigation of new structure, mechanical and electronic properties of Mo-based silicides. Ceram. Int. 44, 1744 (2018).CrossRefGoogle Scholar
Wang, X.H., Wang, H.W., Wei, Z.J., and Zou, C.M.: Al3Ni alloy synthesized at high pressures and its Debye temperature. J. Alloys Compd. 774, 364 (2019).CrossRefGoogle Scholar
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).CrossRefGoogle ScholarPubMed
Chang, S-H., Lin, S.S., and Huang, K.T.: Effect of CrSi/CrSi2 content on the microstructure and properties of vacuum hot-pressed Cr–50 wt% Si alloys. Vacuum 162, 54 (2019).CrossRefGoogle Scholar
Pan, Y. and Guan, W.M.: Probing the balance between ductility and strength: Transition metal silicides. Phys. Chem. Chem. Phys. 19, 19427 (2017).CrossRefGoogle ScholarPubMed
Beake, B.D. and Harris, A.J.: Nanomechanics to 1000 °C for high temperature mechanical properties of bulk materials and hard coatings. Vacuum 159, 17 (2019).CrossRefGoogle Scholar
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).CrossRefGoogle Scholar
Yoshikawa, T., Takayanagi, T., Kimizuka, H., and Shiga, M.: Quantum-thermal crossover of hydrogen and tritium diffusion in α-iron. J. Phys. Chem. C 116, 23113 (2012).CrossRefGoogle Scholar
Pan, Y. and Jin, C.: Vacancy-induced mechanical and thermodynamic properties of B2-RuAl. Vacuum 143, 165 (2017).CrossRefGoogle Scholar
Guo, L.: First-principles study of molecular hydrogen adsorption and dissociation on AlnCr (n = 1–13) clusters. J. Phys. Chem. A 117, 3458 (2013).CrossRefGoogle ScholarPubMed
Kulkov, S.S., Bakulin, A.V., and Kulkova, S.E.: Effect of boron on the hydrogen-induced grain boundary embrittlement in α-Fe. Int. J. Hydrogen Energy 43, 1909 (2018).CrossRefGoogle Scholar
Pan, Y., Wang, S., and Zhang, C.: Ab initio investigation of structure and mechanical properties of PtAlTM ternary alloy. Vacuum 151, 205 (2018).CrossRefGoogle Scholar
Stenerud, G., Wenner, S., Olsen, J.S., and Johnsen, R.: Effect of different microstructural features on the hydrogen embrittlement susceptibility of alloy 718. Int. J. Hydrogen Energy 43, 6765 (2018).CrossRefGoogle Scholar
Todai, M., Hagihara, K., Kishida, K., Inui, H., and Nakano, T.: Microstructure and fracture toughness in boron added NbSi2(C40)/MoSi2(C11b) duplex crystals. Scr. Mater. 113, 236 (2016).CrossRefGoogle Scholar
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).CrossRefGoogle Scholar
Mehrizi, M.Z., Shamanian, M., Saidi, A., Razazvi, R.S., and Beigi, R.: Evaluation of oxidation behavior of laser clad CoWSi–WSi2 coating on pure Ni substrate at different temperatures. Ceram. Int. 41, 9715 (2015).CrossRefGoogle Scholar
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).CrossRefGoogle Scholar
Hagihara, K., Hama, Y., Yuge, K., and Nakano, T.: Misfit strain affecting the lamellar microstructure in NbSi2/MoSi2 duplex crystals. Acta Mater. 61, 3432 (2013).CrossRefGoogle Scholar
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).CrossRefGoogle Scholar
Li, X.P., Sun, S.P., Wang, H.J., Lei, W.N., and Yi, Y.J.D.Q.: Electronic structure and point defect concentrations of C11b MoSi2 by first-principles calculations. J. Alloys Compd. 605, 45 (2014).CrossRefGoogle Scholar
Zhang, P. and Guo, X.: Improvement in oxidation resistance of silicide coating on an Nb–Ti–Si based ultrahigh temperature alloy by second aluminizing treatment. Corros. Sci. 91, 101 (2015).CrossRefGoogle Scholar
Wang, S., Pan, Y., Wu, Y., and Lin, Y.: Insight into the electronic and thermodynamic properties of NbSi2 from first-principles calculations. RSC Adv. 8, 28693 (2018).CrossRefGoogle Scholar
Pan, Y. and Wang, S.: Insight into the oxidation mechanism of MoSi2: Ab initio calculations. Ceram. Int. 44, 19583 (2018).CrossRefGoogle Scholar
Choi, Y.J., Yoon, J.K., Kim, G.H., Yoon, W.Y., Doh, J.M., and Hong, K.T.: High temperature isothermal oxidation behavior of NbSi2 coating at 1000–1450 °C. Corros. Sci. 129, 102 (2017).CrossRefGoogle Scholar
Pan, Y., Zhang, J., Jin, C., and Chen, X.: Influence of vacancy on structural and elastic properties of NbSi2 from first-principles calculations. Mater. Des. 108, 13 (2016).CrossRefGoogle Scholar
Shi, S., Zhu, L., Jia, L., Zhang, H., and Sun, Z.: Ab initio study of alloying effects on structure stability and mechanical properties of α-Nb5Si3. Comput. Mater. Sci. 108, 121 (2015).CrossRefGoogle Scholar
Xu, J., Wu, J.D., Li, Z., Munroe, P., and Xie, Z.H.: Mechanical properties of Cr-alloyed MoSi2-based nanocomposite coatings with a hierarchical structure. J. Alloys Compd. 565, 127 (2013).CrossRefGoogle Scholar
Schneibel, J.H. and Sekhar, J.A.: Microstructure and properties of MoSi2–MoB and MoSi2–Mo5Si3 molybdenum silicides. Mater. Sci. Eng., A 340, 204 (2003).CrossRefGoogle Scholar
Liang, X.G., Ling, Z.D., Zheng, X.Y., Feng, L.X., Fang, L.Y., and Zhou, Z.X.: Theoretical study of elastic properties of tungsten disilicide. Chin. Phys. Lett. 26, 046302 (2009).CrossRefGoogle Scholar
Kang, H.S. and Shon, I.J.: Enhanced mechanical properties of nanostructured WSi2–NbSi2 composite synthesized and sintered by high-frequency induction heating. Mater. Sci. Eng., A 606, 228 (2014).CrossRefGoogle Scholar
Koyama, M., Akiyama, E., Lee, Y.K., Raabe, D., and Tsuzaki, K.: Overview of hydrogen embrittlement in high-Mn steels. Int. J. Hydrogen Energy 42, 12706 (2017).CrossRefGoogle Scholar
Yamabe, J., Takagoshi, D., Matsunaga, H., Matsuoka, S., Ishikawa, T., and Ichigi, T.: High-strength copper-based alloy with excellent resistance to hydrogen embrittlement. Int. J. Hydrogen Energy 41, 15089 (2016).CrossRefGoogle Scholar
Pan, Y. and Guan, W.M.: Origin of enhanced corrosion resistance of Ag and Au doped anatase TiO2. Int. J. Hydrogen Energy 44, 10407 (2019).CrossRefGoogle Scholar
Sun, S., Fu, H., Liin, 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).CrossRefGoogle Scholar
Pan, Y. and Wen, M.: Noble metals enhanced catalytic activity of anatase TiO2 for hydrogen evolution reaction. Int. J. Hydrogen Energy 43, 22055 (2018).CrossRefGoogle Scholar
Chu, F., Lei, M., Maloy, S.A., Petrovic, J.J., and Mitchell, T.E.: Elastic properties of C40 transition metal disilicides. Acta Mater. 44, 3035 (1996).CrossRefGoogle Scholar
Erturk, E. and Gurel, T.: Ab initio study of structural, elastic, and vibrational properties of transition-metal disilicides NbSi2 and TaSi2 in hexagonal C40 structure. Phys. B 537, 188 (2018).CrossRefGoogle Scholar
Mattheiss, L.F.: Calculated structural properties of CrSi2, MoSi2, and WSi2. Phys. Rev. B 45, 3252 (1992).CrossRefGoogle ScholarPubMed
Wang, Y., Cheng, G., Qin, M., Li, Q., Zhan, Z., Chen, K., Li, Y., Hu, H., WU, W., and Zhang, J.: Effect of high temperature deformation on the microstructure, mechanical properties and hydrogen embrittlement of 2.25Cr–1Mo–0.25 V steel. Int. J. Hydrogen Energy 42, 24549 (2017).CrossRefGoogle Scholar
Liu, S. and Zhan, Y.: Insight into structural, mechanical and thermodynamic properties of zirconium boride from first-principles calculations. Comput. Mater. Sci. 103, 111 (2015).CrossRefGoogle Scholar
Wu, J., Zhang, B., and Zhan, Y.: Ab initio investigation into the structure and properties of Ir–Zr intermetallics for high-temperature structural applications. Comput. Mater. Sci. 131, 146 (2017).CrossRefGoogle Scholar
Pan, Y.: RuAl2: Structure, electronic and elastic properties from first-principles. Mater. Res. Bull. 93, 56 (2017).CrossRefGoogle Scholar
Pan, Y. and Guan, W.M.: Exploring the structural stability and mechanical properties of TM5SiB2 ternary silicides. Ceram. Int. 44, 9893 (2018).CrossRefGoogle Scholar
Pan, Y., Wang, P., and Zhang, C.M.: Structure, mechanical, electronic and thermodynamic properties of Mo5Si3 from first-principles calculations. Ceram. Int. 44, 12357 (2018).CrossRefGoogle Scholar
Wu, Z.J., Zhao, E.J., Xiang, H.P., Hao, X.F., Liu, X.J., and Meng, J.: Crystal structures and elastic properties of superhard IrN2 and IrN3 from first principles. Phys. Rev. B 76, 054115 (2007).CrossRefGoogle Scholar
Hill, R.: The elastic behaviour of a crystalline aggregate. Proc. Phys. Soc. 65, 349 (1952).CrossRefGoogle Scholar
Pan, Y. and Zhou, B.: ZrB2: Adjusting the phase structure to improve the brittle fracture and electronic properties. Ceram. Int. 43, 8763 (2017).CrossRefGoogle Scholar
Chen, X.Q., Niu, H.Y., Li, D.Z., and Li, Y.Y.: Modeling hardness of polycrystalline materials and bulk metallic glasses. Intermetallics 19, 1275 (2011).CrossRefGoogle Scholar
Papadimitriou, I., Utton, C., Scott, A., and Tsakiropoulos, P.: Ab initio study of the intermetallics in Nb–Si binary system. Intermetallics 54, 125 (2014).CrossRefGoogle Scholar
Aoki, M., Manh, D.N., Pettifor, D.G., and Vitek, V.: Atom-based bond-order potentials for modelling mechanical properties of metals. Prog. Mater. Sci. 52, 154 (2007).CrossRefGoogle Scholar
Wang, S., Pan, Y., and Lin, Y.: First-principles study of the effect of Cr and Al on the oxidation resistance of WSi2. Chem. Phys. Lett. 698, 211 (2018).CrossRefGoogle Scholar
Tanaka, K., Nawata, K., Inui, H., Yamaguchi, M., and Koiwa, M.: Refinement of crystallographic parameters in transition metal disilicides with the C11b, C40 and C54 structures. Intermetallics 9, 603 (2001).CrossRefGoogle Scholar
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).Google Scholar
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).CrossRefGoogle Scholar
Perdew, J.P. and Wang, Y.: Accurate and simple analytic representation of the electron-gas correlation energy. Phys. Rev. B 45, 13244 (1992).CrossRefGoogle ScholarPubMed
Pan, Y.: Role of S–S interlayer spacing on the hydrogen storage mechanism of MoS2. Int. J. Hydrogen Energy 43, 3087 (2018).CrossRefGoogle Scholar
Vanderbilt, D.: Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys. Rev. B 41, 7892 (1990).CrossRefGoogle Scholar
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).CrossRefGoogle Scholar
Guo, D., Li, C., Li, K., Shao, B., Chen, D., Ma, Y., Sun, J., and Zeng, W.: The anisotropic thermoelectricity property of AgBi3S5 by first-principles study. J. Alloys Compd. 773, 812 (2019).CrossRefGoogle Scholar
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).CrossRefGoogle ScholarPubMed
Huang, W., Liu, F., Liu, J., and Tuo, Y.: First-principles study on mechanical properties and electronic structures of Ti–Al intermetallic compounds. J. Mater. Res. 34, 1112 (2019).CrossRefGoogle Scholar
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).CrossRefGoogle Scholar
Bi, X., Hu, X., Jiang, X., and Li, Q.: Effect of Cu additions on mechanical properties of Ni3Sn4-based intermetallic compounds: First-principles calculations and nano-indentation measurements. Vacuum 164, 7 (2019).CrossRefGoogle Scholar
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).CrossRefGoogle Scholar
Todorova, T.Z., Gaier, M., Zwanziger, J.W., and Plucknett, K.P.: Understanding the elastic and thermal response in TiC-based ceramic–metal composite systems: First-principles and mechanical studies. J. Alloys Compd. 789, 712 (2019).CrossRefGoogle Scholar